ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1184096
|
mp-1184096
|
Er2CdHg
|
# generated using pymatgen
data_Er2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24840109
_cell_length_b 5.24840109
_cell_length_c 5.24840109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdHg
_chemical_formula_sum 'Er2 Cd1 Hg1'
_cell_volume 102.22710283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42236000
_cell_length_b 7.42236000
_cell_length_c 7.42236000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdHg
_chemical_formula_sum 'Er8 Cd4 Hg4'
_cell_volume 408.90841168
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.515082891063312,
1.0713253863305863,
2.624200545
],
[
4.5452486731899375,
3.2139761589917626,
7.8726016350000005
],
[
3.030165782126625,
2.1426507726611748,
5.24840109
],
[
0,
0,
0
]
] |
[
[
4.5452486731899375,
0,
2.6242005450000003
],
[
1.5150828910633127,
4.28530154532235,
2.6242005450000003
],
[
0,
0,
5.24840109
]
] |
[
68,
68,
48,
80
] |
[
1,
1,
1
] | -0.39002
| 0
| 0.011055
| 225
| 225
|
[
"Cd",
"Er",
"Hg"
] |
mp-1101109
|
mp-1101109
|
Ti2As4W3
|
# generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36294609
_cell_length_b 14.10465889
_cell_length_c 10.27788732
_cell_angle_alpha 43.14942011
_cell_angle_beta 70.89204719
_cell_angle_gamma 76.20056798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2As4W3
_chemical_formula_sum 'Ti4 As8 W6'
_cell_volume 315.04200141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.31233200 0.37589700 0.31178900 1
Ti Ti1 1 0.37688800 0.19024500 0.93303300 1
Ti Ti2 1 0.62311200 0.80975500 0.06696700 1
Ti Ti3 1 0.68766800 0.62410300 0.68821100 1
As As4 1 0.05943800 0.28461700 0.65572400 1
As As5 1 0.05458900 0.78543700 0.66017400 1
As As6 1 0.28094400 0.44153800 0.77740400 1
As As7 1 0.71783800 0.05394300 0.22809600 1
As As8 1 0.28216200 0.94605700 0.77190400 1
As As9 1 0.71905600 0.55846200 0.22259600 1
As As10 1 0.94541100 0.21456300 0.33982600 1
As As11 1 0.94056200 0.71538300 0.34427600 1
W W12 1 0.00000000 0.00000000 0.00000000 1
W W13 1 0.62664800 0.30046500 0.07309500 1
W W14 1 0.30208600 0.87249200 0.32489900 1
W W15 1 0.69791400 0.12750800 0.67510100 1
W W16 1 0.37335200 0.69953500 0.92690500 1
W W17 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67892136
_cell_length_b 9.67892136
_cell_length_c 3.36294609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2As4W3
_chemical_formula_sum 'Ti4 As8 W6'
_cell_volume 315.04589726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.87758900 0.31144700 0.00000000 1.0
Ti Ti1 1 0.68855300 0.87758900 0.50000000 1.0
Ti Ti2 1 0.31144700 0.12241100 0.50000000 1.0
Ti Ti3 1 0.12241100 0.68855300 0.00000000 1.0
As As4 1 0.78630900 0.05879200 0.00000000 1.0
As As5 1 0.28712900 0.55352200 0.50000000 1.0
As As6 1 0.94120800 0.78630900 0.50000000 1.0
As As7 1 0.55352200 0.71287100 0.00000000 1.0
As As8 1 0.44647800 0.28712900 0.00000000 1.0
As As9 1 0.05879200 0.21369100 0.50000000 1.0
As As10 1 0.71287100 0.44647800 0.50000000 1.0
As As11 1 0.21369100 0.94120800 0.00000000 1.0
W W12 1 0.50000000 0.00000000 0.00000000 1.0
W W13 1 0.80215700 0.62557300 0.00000000 1.0
W W14 1 0.37442700 0.80215700 0.50000000 1.0
W W15 1 0.62557300 0.19784300 0.50000000 1.0
W W16 1 0.19784300 0.37442700 0.00000000 1.0
W W17 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0.00016133917450660888,
6.02023605299185,
3.041353706009104
],
[
1.6821620666648238,
7.811076449064361,
8.524866867632225
],
[
1.6809455042997654,
1.8351454934545008,
1.1994910214137282
],
[
3.3629462317900813,
3.625985889527013,
6.683004183036853
],
[
3.3623183880805554,
6.90074319190497,
0.5883547084149736
],
[
1.6821802704372721,
2.069722318652674,
5.386596126987152
],
[
1.681179852511308,
5.3870483984629685,
7.592480905323191
],
[
3.362685215638218,
9.125875792273566,
6.984588925313145
],
[
0.0004223553263713744,
0.5203461502452956,
2.7397689637328093
],
[
1.681927718453281,
4.259173544055893,
2.131876983722766
],
[
1.6809273005273175,
7.576499623866186,
4.337761762058802
],
[
0.000789182884033293,
2.745478750613891,
9.136003180630983
],
[
0,
0,
0
],
[
0.0008124828248931352,
6.747869866559932,
6.0930242627056135
],
[
1.6797347991764753,
1.2299704674466947,
7.796057588828874
],
[
1.6833727717881135,
8.416251475072167,
1.928300300217083
],
[
3.362295088139695,
2.89835207595893,
3.631333626340344
],
[
1.6815537854822942,
4.823110971259431,
4.862178944522978
]
] |
[
[
3.362946049315728,
0,
-0.0005231042202927491
],
[
0.00016152164886033,
9.646221942518862,
0.01326933565335775
],
[
0,
0,
9.711611657612892
]
] |
[
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.426349
| 0
| 0.012602
| 84
| 84
|
[
"As",
"Ti",
"W"
] |
mp-27252
|
mp-27252
|
TlCdI3
|
# generated using pymatgen
data_TlCdI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49742100
_cell_length_b 10.39580700
_cell_length_c 16.63770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdI3
_chemical_formula_sum 'Tl4 Cd4 I12'
_cell_volume 777.88454876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.45259700 0.17534600 1
Tl Tl1 1 0.75000000 0.54740300 0.82465400 1
Tl Tl2 1 0.25000000 0.95259700 0.32465400 1
Tl Tl3 1 0.75000000 0.04740300 0.67534600 1
Cd Cd4 1 0.25000000 0.16777100 0.94595300 1
Cd Cd5 1 0.75000000 0.83222900 0.05404700 1
Cd Cd6 1 0.25000000 0.66777100 0.55404700 1
Cd Cd7 1 0.75000000 0.33222900 0.44595300 1
I I8 1 0.75000000 0.48125700 0.60530000 1
I I9 1 0.25000000 0.51874300 0.39470000 1
I I10 1 0.75000000 0.98125700 0.89470000 1
I I11 1 0.25000000 0.01874300 0.10530000 1
I I12 1 0.75000000 0.33589300 0.01029500 1
I I13 1 0.25000000 0.66410700 0.98970500 1
I I14 1 0.75000000 0.83589300 0.48970500 1
I I15 1 0.25000000 0.16410700 0.51029500 1
I I16 1 0.75000000 0.21015200 0.28790600 1
I I17 1 0.25000000 0.78984800 0.71209400 1
I I18 1 0.75000000 0.71015200 0.21209400 1
I I19 1 0.25000000 0.28984800 0.78790600 1
|
# generated using pymatgen
data_TlCdI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49742100
_cell_length_b 10.39580700
_cell_length_c 16.63770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdI3
_chemical_formula_sum 'Tl4 Cd4 I12'
_cell_volume 777.88454876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.95259700 0.67534600 1.0
Tl Tl1 1 0.75000000 0.04740300 0.32465400 1.0
Tl Tl2 1 0.25000000 0.45259700 0.82465400 1.0
Tl Tl3 1 0.75000000 0.54740300 0.17534600 1.0
Cd Cd4 1 0.25000000 0.66777100 0.44595300 1.0
Cd Cd5 1 0.75000000 0.33222900 0.55404700 1.0
Cd Cd6 1 0.25000000 0.16777100 0.05404700 1.0
Cd Cd7 1 0.75000000 0.83222900 0.94595300 1.0
I I8 1 0.75000000 0.98125700 0.10530000 1.0
I I9 1 0.25000000 0.01874300 0.89470000 1.0
I I10 1 0.75000000 0.48125700 0.39470000 1.0
I I11 1 0.25000000 0.51874300 0.60530000 1.0
I I12 1 0.75000000 0.83589300 0.51029500 1.0
I I13 1 0.25000000 0.16410700 0.48970500 1.0
I I14 1 0.75000000 0.33589300 0.98970500 1.0
I I15 1 0.25000000 0.66410700 0.01029500 1.0
I I16 1 0.75000000 0.71015200 0.78790600 1.0
I I17 1 0.25000000 0.28984800 0.21209400 1.0
I I18 1 0.75000000 0.21015200 0.71209400 1.0
I I19 1 0.25000000 0.78984800 0.28790600 1.0
|
[
[
1.1243552499999998,
4.705111060779,
2.917354845584
],
[
3.37306575,
5.6906959392209995,
13.720349154416
],
[
1.1243552499999994,
9.903014560778999,
5.401497154416001
],
[
3.3730657500000003,
0.49279243922099997,
11.236206845584
],
[
1.12435525,
1.7441149361969999,
15.738486011912
],
[
3.37306575,
8.651692063802999,
0.8992179880880007
],
[
1.1243552499999996,
6.942018436196999,
9.218069988087999
],
[
3.3730657500000003,
3.4537885638029997,
7.419634011912
],
[
3.37306575,
5.0030548893989994,
10.0708022312
],
[
1.1243552499999998,
5.392752110600999,
6.5669017688
],
[
3.37306575,
10.200958389399,
14.8857537688
],
[
1.12435525,
0.19484861060099998,
1.7519502312000002
],
[
3.3730657500000003,
3.491878800651,
0.1712851626800004
],
[
1.1243552499999996,
6.903928199349,
16.46641883732
],
[
3.37306575,
8.689782300651,
8.147566837320001
],
[
1.12435525,
1.706024699349,
8.49013716268
],
[
3.3730657500000003,
2.184699632664,
4.790094807824
],
[
1.1243552499999996,
8.211107367336,
11.847609192176
],
[
3.37306575,
7.382603132663999,
3.5287571921760006
],
[
1.1243552499999998,
3.0132038673359998,
13.108946807824
]
] |
[
[
4.497421,
0,
2.753876116034044e-16
],
[
-6.365595883551824e-16,
10.395807,
6.365595883551824e-16
],
[
0,
0,
16.637704
]
] |
[
81,
81,
81,
81,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.835741
| 2.4254
| 0.016616
| 62
| 62
|
[
"Cd",
"I",
"Tl"
] |
mp-1567921
|
mp-1567921
|
Ca3CoO6
|
# generated using pymatgen
data_Ca3CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35115211
_cell_length_b 6.35193392
_cell_length_c 6.38829291
_cell_angle_alpha 87.83337605
_cell_angle_beta 88.13096859
_cell_angle_gamma 88.12449278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CoO6
_chemical_formula_sum 'Ca6 Co2 O12'
_cell_volume 257.26788216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.39611100 0.10336400 0.74744300 1
Ca Ca1 1 0.10409300 0.75046400 0.39936500 1
Ca Ca2 1 0.25102900 0.60215400 0.89585800 1
Ca Ca3 1 0.60399100 0.89908300 0.25030300 1
Ca Ca4 1 0.89720000 0.24713200 0.60152300 1
Ca Ca5 1 0.74973900 0.39576000 0.10167600 1
Co Co6 1 0.49673600 0.50161300 0.49879800 1
Co Co7 1 0.99577400 0.99853000 0.00104300 1
O O8 1 0.43219700 0.77602300 0.56752300 1
O O9 1 0.92522700 0.71649800 0.07322800 1
O O10 1 0.77903200 0.57961200 0.43307100 1
O O11 1 0.42463000 0.57334300 0.21716100 1
O O12 1 0.27767900 0.93379000 0.07755000 1
O O13 1 0.22163600 0.42630500 0.57107700 1
O O14 1 0.57776200 0.43406100 0.77112300 1
O O15 1 0.06739300 0.92330300 0.72898800 1
O O16 1 0.92977700 0.06838900 0.27702000 1
O O17 1 0.08024200 0.27060200 0.93698800 1
O O18 1 0.72420900 0.06906600 0.92674100 1
O O19 1 0.56554200 0.23090800 0.42352100 1
|
# generated using pymatgen
data_Ca3CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17744584
_cell_length_b 8.83680879
_cell_length_c 6.35115211
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.59952034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CoO6
_chemical_formula_sum 'Ca12 Co4 O24'
_cell_volume 514.54416907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.67553750 0.07190550 0.60388900 1.0
Ca Ca1 1 0.82504850 0.57431650 0.89590700 1.0
Ca Ca2 1 0.99914000 0.89671800 0.74897100 1.0
Ca Ca3 1 0.82504850 0.42568350 0.39590700 1.0
Ca Ca4 1 0.67553750 0.92809450 0.10388900 1.0
Ca Ca5 1 0.49914000 0.60328200 0.24897100 1.0
Ca Ca6 1 0.17553750 0.57190550 0.60388900 1.0
Ca Ca7 1 0.32504850 0.07431650 0.89590700 1.0
Ca Ca8 1 0.49914000 0.39671800 0.74897100 1.0
Ca Ca9 1 0.32504850 0.92568350 0.39590700 1.0
Ca Ca10 1 0.17553750 0.42809450 0.10388900 1.0
Ca Ca11 1 0.99914000 0.10328200 0.24897100 1.0
Co Co12 1 0.75033950 0.74845850 0.50326400 1.0
Co Co13 1 0.75033950 0.25154150 0.00326400 1.0
Co Co14 1 0.25033950 0.24845850 0.50326400 1.0
Co Co15 1 0.25033950 0.75154150 0.00326400 1.0
O O16 1 0.92190700 0.64561600 0.56780300 1.0
O O17 1 0.64499700 0.42823100 0.07477300 1.0
O O18 1 0.75647550 0.67659550 0.22096800 1.0
O O19 1 0.64499700 0.57176900 0.57477300 1.0
O O20 1 0.75647550 0.32340450 0.72096800 1.0
O O21 1 0.74882500 0.82225200 0.77836400 1.0
O O22 1 0.85272600 0.91839700 0.42223800 1.0
O O23 1 0.07627950 0.65270850 0.93260700 1.0
O O24 1 0.42190700 0.85438400 0.06780300 1.0
O O25 1 0.85272600 0.08160300 0.92223800 1.0
O O26 1 0.74882500 0.17774800 0.27836400 1.0
O O27 1 0.57627950 0.84729150 0.43260700 1.0
O O28 1 0.42190700 0.14561600 0.56780300 1.0
O O29 1 0.14499700 0.92823100 0.07477300 1.0
O O30 1 0.25647550 0.17659550 0.22096800 1.0
O O31 1 0.14499700 0.07176900 0.57477300 1.0
O O32 1 0.25647550 0.82340450 0.72096800 1.0
O O33 1 0.24882500 0.32225200 0.77836400 1.0
O O34 1 0.35272600 0.41839700 0.42223800 1.0
O O35 1 0.57627950 0.15270850 0.93260700 1.0
O O36 1 0.92190700 0.35438400 0.06780300 1.0
O O37 1 0.35272600 0.58160300 0.92223800 1.0
O O38 1 0.24882500 0.67774800 0.27836400 1.0
O O39 1 0.07627950 0.34729150 0.43260700 1.0
|
[
[
2.5351121429821304,
0.6557656356117202,
4.881758052188929
],
[
0.8109716358216226,
4.761120912152335,
2.753038647804218
],
[
1.7140023140782015,
3.820207234106069,
5.91960299671456
],
[
4.013958360618622,
5.703994959199452,
1.9400263826360504
],
[
5.74468808953026,
1.5678637926163426,
4.087899594106697
],
[
4.838388481205438,
2.5107949377896985,
0.899876525223219
],
[
3.253570345842693,
3.182351377424459,
3.409819951958617
],
[
6.520813314302619,
6.334910221424973,
0.45271658738935183
],
[
2.8988173152980354,
4.923273246433129,
3.901383249938197
],
[
6.016545429889799,
4.545632583728631,
0.8315152336861668
],
[
5.061133619450217,
3.6771954605876354,
3.0671427865553516
],
[
2.8102152858556932,
3.6374234435444692,
1.6129292733580427
],
[
1.9495507335090827,
5.92418436668345,
0.7771710135280695
],
[
1.4922242790119815,
2.7045796340065626,
3.7964900258200194
],
[
3.7543838115902353,
2.753785530351562,
5.150073861408346
],
[
0.6126038127641489,
5.857652361143223,
4.892670236562644
],
[
5.915702298877555,
0.4338759728130677,
1.9787042331920413
],
[
0.563521717108296,
1.71676301737358,
6.0673575292059665
],
[
4.6109387585330674,
0.4381710207534448,
6.086892972107503
],
[
3.636150917597474,
1.464934903717262,
2.87817415274624
]
] |
[
[
6.347773236429627,
0,
0.207142615666589
],
[
0.2001600027742215,
6.344236248710578,
0.24013937178796813
],
[
0,
0,
6.38829291
]
] |
[
20,
20,
20,
20,
20,
20,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.297989
| 0.0028
| 0.048429
| 9
| 9
|
[
"Ca",
"Co",
"O"
] |
mp-1102897
|
mp-1102897
|
EuZnPd
|
# generated using pymatgen
data_EuZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57320300
_cell_length_b 7.23927900
_cell_length_c 7.81607900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnPd
_chemical_formula_sum 'Eu4 Zn4 Pd4'
_cell_volume 258.76452354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.01302700 0.30558000 1
Eu Eu1 1 0.25000000 0.51302700 0.19442000 1
Eu Eu2 1 0.75000000 0.98697300 0.69442000 1
Eu Eu3 1 0.75000000 0.48697300 0.80558000 1
Zn Zn4 1 0.25000000 0.66605500 0.57640200 1
Zn Zn5 1 0.25000000 0.16605500 0.92359800 1
Zn Zn6 1 0.75000000 0.33394500 0.42359800 1
Zn Zn7 1 0.75000000 0.83394500 0.07640200 1
Pd Pd8 1 0.25000000 0.29320900 0.60110900 1
Pd Pd9 1 0.25000000 0.79320900 0.89889100 1
Pd Pd10 1 0.75000000 0.70679100 0.39889100 1
Pd Pd11 1 0.75000000 0.20679100 0.10110900 1
|
# generated using pymatgen
data_EuZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57320300
_cell_length_b 7.23927900
_cell_length_c 7.81607900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnPd
_chemical_formula_sum 'Eu4 Zn4 Pd4'
_cell_volume 258.76452354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.01302700 0.69442000 1.0
Eu Eu1 1 0.25000000 0.51302700 0.80558000 1.0
Eu Eu2 1 0.75000000 0.98697300 0.30558000 1.0
Eu Eu3 1 0.75000000 0.48697300 0.19442000 1.0
Zn Zn4 1 0.25000000 0.66605500 0.42359800 1.0
Zn Zn5 1 0.25000000 0.16605500 0.07640200 1.0
Zn Zn6 1 0.75000000 0.33394500 0.57640200 1.0
Zn Zn7 1 0.75000000 0.83394500 0.92359800 1.0
Pd Pd8 1 0.25000000 0.29320900 0.39889100 1.0
Pd Pd9 1 0.25000000 0.79320900 0.10110900 1.0
Pd Pd10 1 0.75000000 0.70679100 0.60110900 1.0
Pd Pd11 1 0.75000000 0.20679100 0.89889100 1.0
|
[
[
1.14330075,
0.094306087533,
2.3884374208200003
],
[
1.1433007499999999,
3.713945587533,
1.5196020791800005
],
[
3.42990225,
7.144972912467,
5.427641579180001
],
[
3.4299022500000005,
3.525333412467,
6.29647692082
],
[
1.1433007499999999,
4.821757974344999,
4.5052035677580005
],
[
1.14330075,
1.202118474345,
7.218914932242001
],
[
3.4299022500000005,
2.4175210256549997,
3.310875432242
],
[
3.42990225,
6.0371605256550005,
0.5971640677580006
],
[
1.1433007499999999,
2.122621756311,
4.698315431611
],
[
1.1433007499999996,
5.742261256311,
7.025803068389001
],
[
3.42990225,
5.116657243689,
3.1177635683890004
],
[
3.4299022500000005,
1.497017743689,
0.7902759316110004
]
] |
[
[
4.573203,
0,
2.800279207900537e-16
],
[
-4.432779927742326e-16,
7.239279,
4.432779927742326e-16
],
[
0,
0,
7.816079
]
] |
[
63,
63,
63,
63,
30,
30,
30,
30,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.6347
| 0
| 0
| 62
| 62
|
[
"Eu",
"Pd",
"Zn"
] |
mp-556405
|
mp-556405
|
LaCN2F
|
# generated using pymatgen
data_LaCN2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80140634
_cell_length_b 4.80140634
_cell_length_c 7.86634900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.10196860
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCN2F
_chemical_formula_sum 'La2 C2 N4 F2'
_cell_volume 134.55084063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.22218400 0.77781600 0.25000000 1
La La1 1 0.77781600 0.22218400 0.75000000 1
C C2 1 0.50000000 0.50000000 0.50000000 1
C C3 1 0.50000000 0.50000000 0.00000000 1
N N4 1 0.63207600 0.36792400 0.05261900 1
N N5 1 0.36792400 0.63207600 0.55261900 1
N N6 1 0.63207600 0.36792400 0.44738100 1
N N7 1 0.36792400 0.63207600 0.94738100 1
F F8 1 0.08119000 0.91881000 0.75000000 1
F F9 1 0.91881000 0.08119000 0.25000000 1
|
# generated using pymatgen
data_LaCN2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89800800
_cell_length_b 8.77607800
_cell_length_c 7.86634900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCN2F
_chemical_formula_sum 'La4 C4 N8 F4'
_cell_volume 269.10168106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.27781600 0.75000000 1.0
La La1 1 0.00000000 0.22218400 0.25000000 1.0
La La2 1 0.00000000 0.77781600 0.75000000 1.0
La La3 1 0.50000000 0.72218400 0.25000000 1.0
C C4 1 0.50000000 0.00000000 0.00000000 1.0
C C5 1 0.50000000 0.00000000 0.50000000 1.0
C C6 1 0.00000000 0.50000000 0.00000000 1.0
C C7 1 0.00000000 0.50000000 0.50000000 1.0
N N8 1 0.00000000 0.36792400 0.55261900 1.0
N N9 1 0.50000000 0.13207600 0.05261900 1.0
N N10 1 0.00000000 0.36792400 0.94738100 1.0
N N11 1 0.50000000 0.13207600 0.44738100 1.0
N N12 1 0.50000000 0.86792400 0.55261900 1.0
N N13 1 0.00000000 0.63207600 0.05261900 1.0
N N14 1 0.50000000 0.86792400 0.94738100 1.0
N N15 1 0.00000000 0.63207600 0.44738100 1.0
F F16 1 0.50000000 0.41881000 0.25000000 1.0
F F17 1 0.00000000 0.08119000 0.75000000 1.0
F F18 1 0.00000000 0.91881000 0.25000000 1.0
F F19 1 0.50000000 0.58119000 0.75000000 1.0
|
[
[
1.9490039991781558,
2.4381348848539868,
5.899761750000001
],
[
-6.480093487430402e-16,
1.9499041137169864,
1.9665872500000003
],
[
1.949003999178156,
1.648207492586659e-16,
3.9331745000000002
],
[
1.949003999178156,
1.648207492586659e-16,
5.521078984507657e-16
],
[
-7.416405368398538e-16,
3.228929721020453,
7.4524295819690005
],
[
1.9490039991781565,
1.1591092775505194,
3.5192550819690007
],
[
-7.416405368398538e-16,
3.228929721020453,
4.347093918031
],
[
1.9490039991781565,
1.1591092775505194,
0.41391941803099963
],
[
1.9490039991781554,
3.675509225983018,
1.9665872500000012
],
[
-5.204645421742377e-16,
0.7125297725879544,
5.89976175
]
] |
[
[
3.898007998356312,
0,
1.1042157969015315e-15
],
[
-1.9490039991781565,
4.3880389985709725,
2.940013452843404e-16
],
[
0,
0,
7.866349
]
] |
[
57,
57,
6,
6,
7,
7,
7,
7,
9,
9
] |
[
1,
1,
1
] | -1.92314
| 2.9203
| 0
| 63
| 63
|
[
"C",
"F",
"La",
"N"
] |
mp-1112942
|
mp-1112942
|
Cs2PrAgI6
|
# generated using pymatgen
data_Cs2PrAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75570588
_cell_length_b 8.75570588
_cell_length_c 8.75570588
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PrAgI6
_chemical_formula_sum 'Cs2 Pr1 Ag1 I6'
_cell_volume 474.63361715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75314800 0.24685200 0.24685200 1
I I5 1 0.24685200 0.24685200 0.75314800 1
I I6 1 0.24685200 0.75314800 0.75314800 1
I I7 1 0.24685200 0.75314800 0.24685200 1
I I8 1 0.75314800 0.24685200 0.75314800 1
I I9 1 0.75314800 0.75314800 0.24685200 1
|
# generated using pymatgen
data_Cs2PrAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38243800
_cell_length_b 12.38243800
_cell_length_c 12.38243800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PrAgI6
_chemical_formula_sum 'Cs8 Pr4 Ag4 I24'
_cell_volume 1898.53447027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24685200 0.00000000 1.0
I I17 1 0.74685200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75314800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74685200 1.0
I I20 1 0.00000000 0.50000000 0.25314800 1.0
I I21 1 0.75314800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74685200 0.50000000 1.0
I I23 1 0.74685200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25314800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24685200 1.0
I I26 1 0.00000000 0.00000000 0.75314800 1.0
I I27 1 0.75314800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24685200 0.50000000 1.0
I I29 1 0.24685200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75314800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24685200 1.0
I I32 1 0.50000000 0.50000000 0.75314800 1.0
I I33 1 0.25314800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74685200 0.00000000 1.0
I I35 1 0.24685200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25314800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74685200 1.0
I I38 1 0.50000000 0.00000000 0.25314800 1.0
I I39 1 0.25314800 0.50000000 0.00000000 1.0
|
[
[
2.527554573381594,
1.7872509786571955,
4.377852939999997
],
[
7.582663720144783,
5.361752935971589,
13.13355882
],
[
5.055109146763189,
3.574501957314393,
8.755705879999999
],
[
0,
0,
0
],
[
3.77541837647838,
5.38425800029484,
6.53921644788976
],
[
2.4957276061935736,
1.7647459143339448,
8.755705879999999
],
[
6.334799917047998,
1.764745914333943,
10.972195312110237
],
[
3.7754183764783806,
5.38425800029484,
10.97219531211024
],
[
6.334799917047998,
1.764745914333943,
6.53921644788976
],
[
7.614490687332805,
5.38425800029484,
8.755705879999999
]
] |
[
[
7.582663720144785,
0,
4.3778529399999995
],
[
2.5275545733815927,
7.149003914628786,
4.37785294
],
[
0,
0,
8.755705879999999
]
] |
[
55,
55,
59,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.466831
| 2.785
| 0.006615
| 225
| 225
|
[
"Ag",
"Cs",
"I",
"Pr"
] |
mp-1220746
|
mp-1220746
|
Nb2Ni3Ge
|
# generated using pymatgen
data_Nb2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91391096
_cell_length_b 4.91391096
_cell_length_c 7.80119200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Ni3Ge
_chemical_formula_sum 'Nb4 Ni6 Ge2'
_cell_volume 163.13460940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.43906200 1
Nb Nb1 1 0.66666700 0.33333300 0.56093800 1
Nb Nb2 1 0.66666700 0.33333300 0.93906200 1
Nb Nb3 1 0.33333300 0.66666700 0.06093800 1
Ni Ni4 1 0.82902100 0.17097900 0.25000000 1
Ni Ni5 1 0.82902100 0.65804200 0.25000000 1
Ni Ni6 1 0.34195800 0.17097900 0.25000000 1
Ni Ni7 1 0.17097900 0.82902100 0.75000000 1
Ni Ni8 1 0.17097900 0.34195800 0.75000000 1
Ni Ni9 1 0.65804200 0.82902100 0.75000000 1
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nb2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91391096
_cell_length_b 4.91391096
_cell_length_c 7.80119200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Ni3Ge
_chemical_formula_sum 'Nb4 Ni6 Ge2'
_cell_volume 163.13463066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.43906200 1.0
Nb Nb1 1 0.66666667 0.33333333 0.56093800 1.0
Nb Nb2 1 0.66666667 0.33333333 0.93906200 1.0
Nb Nb3 1 0.33333333 0.66666667 0.06093800 1.0
Ni Ni4 1 0.82902100 0.17097900 0.25000000 1.0
Ni Ni5 1 0.82902100 0.65804200 0.25000000 1.0
Ni Ni6 1 0.34195800 0.17097900 0.25000000 1.0
Ni Ni7 1 0.17097900 0.82902100 0.75000000 1.0
Ni Ni8 1 0.17097900 0.34195800 0.75000000 1.0
Ni Ni9 1 0.65804200 0.82902100 0.75000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4569550001916354,
1.4185240001040764,
4.375985038096001
],
[
2.896875332490777e-16,
2.837048000208153,
3.4252069619039998
],
[
2.896875332490777e-16,
2.837048000208153,
0.4753890380960002
],
[
2.4569550001916354,
1.4185240001040764,
7.325802961904001
],
[
3.5146953648578377e-16,
1.455226890082769,
5.850894
],
[
-1.1966918732583385,
3.5279585552708443,
5.850894000000001
],
[
1.1966918732583378,
3.527958555270845,
5.850894000000001
],
[
2.456955000191635,
2.8003451102294608,
1.9502980000000014
],
[
3.6536468734499743,
0.7276134450413845,
1.9502980000000005
],
[
1.2602631269332973,
0.7276134450413844,
1.9502979999999996
],
[
0,
0,
3.900596
],
[
0,
0,
0
]
] |
[
[
4.913910000383271,
0,
1.391997412335641e-15
],
[
-2.4569550001916367,
4.25557200031223,
3.008902664229549e-16
],
[
0,
0,
7.801192
]
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.334022
| 0
| 0.053879
| 194
| 194
|
[
"Ge",
"Nb",
"Ni"
] |
mp-1217838
|
mp-1217838
|
TaTiSbO6
|
# generated using pymatgen
data_TaTiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89873100
_cell_length_b 5.56348994
_cell_length_c 8.69563782
_cell_angle_alpha 91.30547352
_cell_angle_beta 106.29305931
_cell_angle_gamma 90.37934920
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiSbO6
_chemical_formula_sum 'Ta2 Ti2 Sb2 O12'
_cell_volume 227.39357362
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.58535900 0.82194900 0.65100300 1
Ta Ta1 1 0.41464100 0.17805100 0.34899700 1
Ti Ti2 1 0.93795100 0.67517900 0.34668100 1
Ti Ti3 1 0.06204900 0.32482100 0.65331900 1
Sb Sb4 1 0.30065600 0.74258800 0.99986700 1
Sb Sb5 1 0.69934400 0.25741200 0.00013300 1
O O6 1 0.09217300 0.92953200 0.27745700 1
O O7 1 0.82094400 0.56350500 0.72546900 1
O O8 1 0.90782700 0.07046800 0.72254300 1
O O9 1 0.17905600 0.43649500 0.27453100 1
O O10 1 0.65563800 0.84698800 0.43682300 1
O O11 1 0.21969400 0.65525400 0.56086800 1
O O12 1 0.34436200 0.15301200 0.56317700 1
O O13 1 0.78030600 0.34474600 0.43913200 1
O O14 1 0.65460400 0.58395100 0.13699700 1
O O15 1 0.51828900 0.91348200 0.86386700 1
O O16 1 0.34539600 0.41604900 0.86300300 1
O O17 1 0.48171100 0.08651800 0.13613300 1
|
# generated using pymatgen
data_TaTiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89873100
_cell_length_b 5.56348994
_cell_length_c 8.69563782
_cell_angle_alpha 91.30547352
_cell_angle_beta 106.29305931
_cell_angle_gamma 90.37934920
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiSbO6
_chemical_formula_sum 'Ta2 Ti2 Sb2 O12'
_cell_volume 227.39357357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.58535900 0.82194900 0.65100300 1.0
Ta Ta1 1 0.41464100 0.17805100 0.34899700 1.0
Ti Ti2 1 0.93795100 0.67517900 0.34668100 1.0
Ti Ti3 1 0.06204900 0.32482100 0.65331900 1.0
Sb Sb4 1 0.30065600 0.74258800 0.99986700 1.0
Sb Sb5 1 0.69934400 0.25741200 0.00013300 1.0
O O6 1 0.09217300 0.92953200 0.27745700 1.0
O O7 1 0.82094400 0.56350500 0.72546900 1.0
O O8 1 0.90782700 0.07046800 0.72254300 1.0
O O9 1 0.17905600 0.43649500 0.27453100 1.0
O O10 1 0.65563800 0.84698800 0.43682300 1.0
O O11 1 0.21969400 0.65525400 0.56086800 1.0
O O12 1 0.34436200 0.15301200 0.56317700 1.0
O O13 1 0.78030600 0.34474600 0.43913200 1.0
O O14 1 0.65460400 0.58395100 0.13699700 1.0
O O15 1 0.51828900 0.91348200 0.86386700 1.0
O O16 1 0.34539600 0.41604900 0.86300300 1.0
O O17 1 0.48171100 0.08651800 0.13613300 1.0
|
[
[
2.6903597160282646,
4.571297674490093,
4.752219597375436
],
[
1.9362102835967563,
0.9902367692407137,
2.4423249944052463
],
[
4.359315393244834,
3.755031264183722,
1.6399674234415003
],
[
0.2672546063801872,
1.8065031795470843,
5.554577168339183
],
[
1.3576735484884082,
4.129928739501172,
8.187152805411168
],
[
3.2688964511366128,
1.431605704229634,
-0.9926082136304856
],
[
0.3632874883302937,
5.169624234549984,
2.1681683046472666
],
[
3.8175720786672604,
3.1339524667145278,
5.108733128407676
],
[
4.263282511294728,
0.3919102091808224,
5.0263762871334166
],
[
0.8089979209577609,
2.427581977016278,
2.085811463373007
],
[
3.0189226314858297,
4.7105529354266675,
2.7900268231138026
],
[
0.983577792821481,
3.6442176903923853,
4.492115672394407
],
[
1.6076473681391916,
0.8509815083041381,
4.404517768666881
],
[
3.6429922068035405,
1.9173167533384203,
2.7024289193862767
],
[
3.0339001922250026,
3.2476635999510477,
0.21761007899504262
],
[
2.3680931209323988,
5.080361606728104,
6.683782905764271
],
[
1.592669807400018,
2.313870843779758,
6.97693451278564
],
[
2.2584768786926226,
0.48117283700270186,
0.5107616860164128
]
] |
[
[
4.701994457050263,
0,
-1.3743411280426734
],
[
-0.07542445742524223,
5.561534443730806,
-0.12675210017664384
],
[
0,
0,
8.69563782
]
] |
[
73,
73,
22,
22,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.952946
| 2.4483
| 0.019978
| 2
| 2
|
[
"O",
"Sb",
"Ta",
"Ti"
] |
mp-1188071
|
mp-1188071
|
ZrI4
|
# generated using pymatgen
data_ZrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03151554
_cell_length_b 8.18471467
_cell_length_c 16.94127582
_cell_angle_alpha 90.27327426
_cell_angle_beta 95.21683355
_cell_angle_gamma 91.07595314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI4
_chemical_formula_sum 'Zr4 I16'
_cell_volume 1108.81397015
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.38448300 0.16124100 0.30674600 1
Zr Zr1 1 0.61551900 0.83876000 0.69325400 1
Zr Zr2 1 0.13519800 0.87639200 0.10886100 1
Zr Zr3 1 0.86480200 0.12360900 0.89113900 1
I I4 1 0.33143200 0.64998000 0.70030800 1
I I5 1 0.66856800 0.35002000 0.29969200 1
I I6 1 0.82660200 0.08290700 0.05912300 1
I I7 1 0.17339800 0.91709300 0.94087700 1
I I8 1 0.07030400 0.94308400 0.27157500 1
I I9 1 0.92969500 0.05691600 0.72842600 1
I I10 1 0.31348200 0.21082300 0.13774700 1
I I11 1 0.68651800 0.78917600 0.86225300 1
I I12 1 0.93677900 0.60176300 0.10566800 1
I I13 1 0.06322100 0.39823600 0.89433200 1
I I14 1 0.21978600 0.34544500 0.40666500 1
I I15 1 0.78021300 0.65455400 0.59333500 1
I I16 1 0.52784500 0.89785000 0.38073300 1
I I17 1 0.47215600 0.10215000 0.61926700 1
I I18 1 0.43705800 0.72703600 0.13103600 1
I I19 1 0.56294200 0.27296200 0.86896400 1
|
# generated using pymatgen
data_ZrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03151554
_cell_length_b 8.18471467
_cell_length_c 16.94127582
_cell_angle_alpha 90.27327426
_cell_angle_beta 95.21683355
_cell_angle_gamma 91.07595314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI4
_chemical_formula_sum 'Zr4 I16'
_cell_volume 1108.81397043
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.38448300 0.16124100 0.30674600 1.0
Zr Zr1 1 0.61551700 0.83875900 0.69325400 1.0
Zr Zr2 1 0.13519800 0.87639200 0.10886100 1.0
Zr Zr3 1 0.86480200 0.12360800 0.89113900 1.0
I I4 1 0.33143200 0.64998000 0.70030800 1.0
I I5 1 0.66856800 0.35002000 0.29969200 1.0
I I6 1 0.82660200 0.08290700 0.05912300 1.0
I I7 1 0.17339800 0.91709300 0.94087700 1.0
I I8 1 0.07030400 0.94308400 0.27157500 1.0
I I9 1 0.92969600 0.05691600 0.72842500 1.0
I I10 1 0.31348200 0.21082300 0.13774700 1.0
I I11 1 0.68651800 0.78917700 0.86225300 1.0
I I12 1 0.93677900 0.60176300 0.10566800 1.0
I I13 1 0.06322100 0.39823700 0.89433200 1.0
I I14 1 0.21978600 0.34544500 0.40666500 1.0
I I15 1 0.78021400 0.65455500 0.59333500 1.0
I I16 1 0.52784500 0.89785000 0.38073300 1.0
I I17 1 0.47215500 0.10215000 0.61926700 1.0
I I18 1 0.43705800 0.72703600 0.13103600 1.0
I I19 1 0.56294200 0.27296400 0.86896400 1.0
|
[
[
3.04973084570291,
1.319450971077186,
4.909598996812003
],
[
4.79063719907903,
6.863655624194221,
11.262371283981476
],
[
0.9429694003808159,
7.171601983641115,
1.7113017655664247
],
[
6.897382647907492,
1.0115046116302917,
14.460669975760855
],
[
2.5482466003339175,
5.318850305944204,
11.59670380762446
],
[
5.292105605849001,
2.864248106228792,
4.57526797273996
],
[
6.598276245944263,
0.6784361400580264,
0.3947425183460202
],
[
1.242075960238654,
7.504662272114969,
15.777229262018398
],
[
0.4134008642276545,
7.717349182945758,
4.512670994589743
],
[
7.426943343708447,
0.4657492292272382,
11.659318457317395
],
[
2.4740185930148724,
1.7251853565495474,
2.0964544651768198
],
[
5.366333771062654,
6.457904872525035,
14.07551735422474
],
[
7.397574519850705,
4.924285849804459,
1.0825609308866286
],
[
0.4427778442268221,
3.2588043792701247,
15.08941088851493
],
[
1.703358771253474,
2.8268104309931004,
6.7154363057132915
],
[
6.136985594577237,
5.3562797980814825,
9.456536243955165
],
[
4.080068915286093,
7.347194909369525,
6.029585538999507
],
[
3.7602912891436406,
0.8359035028034715,
10.142385511098011
],
[
3.3809026914574924,
5.9494071371926065,
1.872366621619852
],
[
4.459449830514645,
2.233674908783565,
14.299605236818845
]
] |
[
[
7.998246815678815,
0,
-0.7302668996642072
],
[
-0.1578946094958975,
8.183098412172995,
-0.039037139971375916
],
[
0,
0,
16.94127582
]
] |
[
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.202447
| 2.0222
| 0.025424
| 2
| 2
|
[
"I",
"Zr"
] |
mp-1214016
|
mp-1214016
|
Ca5Sn3
|
# generated using pymatgen
data_Ca5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68557436
_cell_length_b 9.68557436
_cell_length_c 9.68557436
_cell_angle_alpha 130.37280278
_cell_angle_beta 130.37280278
_cell_angle_gamma 72.81147762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Sn3
_chemical_formula_sum 'Ca10 Sn6'
_cell_volume 515.17331612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.81735900 0.31735900 0.84912800 1
Ca Ca1 1 0.18264100 0.68264100 0.15087200 1
Ca Ca2 1 0.46823100 0.96823100 0.15087200 1
Ca Ca3 1 0.31735900 0.46823100 0.50000000 1
Ca Ca4 1 0.03176900 0.18264100 0.50000000 1
Ca Ca5 1 0.53176900 0.03176900 0.84912800 1
Ca Ca6 1 0.68264100 0.53176900 0.50000000 1
Ca Ca7 1 0.96823100 0.81735900 0.50000000 1
Ca Ca8 1 0.00000000 0.00000000 0.00000000 1
Ca Ca9 1 0.50000000 0.50000000 0.00000000 1
Sn Sn10 1 0.12571400 0.62571400 0.75142900 1
Sn Sn11 1 0.87428600 0.37428600 0.24857100 1
Sn Sn12 1 0.62571400 0.87428600 0.50000000 1
Sn Sn13 1 0.37428600 0.12571400 0.50000000 1
Sn Sn14 1 0.25000000 0.25000000 0.00000000 1
Sn Sn15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Ca5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12944200
_cell_length_b 8.12944200
_cell_length_c 15.59056600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Sn3
_chemical_formula_sum 'Ca20 Sn12'
_cell_volume 1030.34663263
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.67456350 0.17456350 0.35720500 1.0
Ca Ca1 1 0.82543650 0.32543650 0.14279500 1.0
Ca Ca2 1 0.32543650 0.82543650 0.35720500 1.0
Ca Ca3 1 0.17456350 0.32543650 0.35720500 1.0
Ca Ca4 1 0.67456350 0.82543650 0.14279500 1.0
Ca Ca5 1 0.17456350 0.67456350 0.14279500 1.0
Ca Ca6 1 0.32543650 0.17456350 0.14279500 1.0
Ca Ca7 1 0.82543650 0.67456350 0.35720500 1.0
Ca Ca8 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca9 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.17456350 0.67456350 0.85720500 1.0
Ca Ca11 1 0.32543650 0.82543650 0.64279500 1.0
Ca Ca12 1 0.82543650 0.32543650 0.85720500 1.0
Ca Ca13 1 0.67456350 0.82543650 0.85720500 1.0
Ca Ca14 1 0.17456350 0.32543650 0.64279500 1.0
Ca Ca15 1 0.67456350 0.17456350 0.64279500 1.0
Ca Ca16 1 0.82543650 0.67456350 0.64279500 1.0
Ca Ca17 1 0.32543650 0.17456350 0.85720500 1.0
Ca Ca18 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca19 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn20 1 0.62571400 0.12571400 0.00000000 1.0
Sn Sn21 1 0.87428600 0.37428600 0.50000000 1.0
Sn Sn22 1 0.62571400 0.87428600 0.50000000 1.0
Sn Sn23 1 0.37428600 0.12571400 0.50000000 1.0
Sn Sn24 1 0.00000000 0.00000000 0.25000000 1.0
Sn Sn25 1 0.50000000 0.50000000 0.25000000 1.0
Sn Sn26 1 0.12571400 0.62571400 0.50000000 1.0
Sn Sn27 1 0.37428600 0.87428600 0.00000000 1.0
Sn Sn28 1 0.12571400 0.37428600 0.00000000 1.0
Sn Sn29 1 0.87428600 0.62571400 0.00000000 1.0
Sn Sn30 1 0.50000000 0.50000000 0.75000000 1.0
Sn Sn31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
4.503942396143469,
6.979341769066939,
-3.3257277757528154
],
[
1.29758021207845,
0.2290018690389873,
6.187976560250269
],
[
2.9544370537605484,
2.28763272864566,
0.08593501208729461
],
[
1.0524692955539428,
5.891804547698621,
-1.1051719938663556
],
[
-0.6043875461281555,
3.83317368809195,
4.996869554296618
],
[
2.847085554461372,
4.920710909460268,
2.7763137724101576
],
[
4.749053312667978,
1.3165390904073049,
3.9674207783638074
],
[
6.4059101543500745,
3.3751699500139756,
-2.1346207697991666
],
[
0,
0,
0
],
[
2.9007613041109597,
3.604171819052964,
-3.411662787751274
],
[
0.3372386477405002,
2.6979748985884773,
7.979736692139609
],
[
5.464283960481421,
4.5103687395174505,
-5.117487907642157
],
[
4.418790035149728,
0.9061897121208482,
-2.5636189451271583
],
[
1.3827325730721918,
6.3021539259850785,
-4.259706630375389
],
[
1.4503806520554798,
1.802085909526482,
3.1369557861243633
],
[
4.3511419561664395,
5.406257728579445,
-0.2747070016269104
]
] |
[
[
7.378914843959435,
0,
-3.4116627874568626
],
[
-1.5773922357375154,
7.2083436381059265,
-3.411662788045685
],
[
0,
0,
9.68557436
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.64571
| 0
| 0.007841
| 140
| 140
|
[
"Ca",
"Sn"
] |
mp-2721
|
mp-2721
|
Ce2O3
|
# generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83113591
_cell_length_b 3.83113591
_cell_length_c 6.07096600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2O3
_chemical_formula_sum 'Ce2 O3'
_cell_volume 77.16912169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666700 0.33333300 0.75412000 1
Ce Ce1 1 0.33333300 0.66666700 0.24588000 1
O O2 1 0.66666700 0.33333300 0.35741800 1
O O3 1 0.33333300 0.66666700 0.64258200 1
O O4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83113591
_cell_length_b 3.83113591
_cell_length_c 6.07096600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2O3
_chemical_formula_sum 'Ce2 O3'
_cell_volume 77.16912042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666667 0.33333333 0.75412000 1.0
Ce Ce1 1 0.33333333 0.66666667 0.24588000 1.0
O O2 1 0.66666667 0.33333333 0.35741800 1.0
O O3 1 0.33333333 0.66666667 0.64258200 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-2.1579538149072985e-16,
2.2119073320011715,
1.4927291200800012
],
[
1.9155679990097747,
1.1059536660005855,
4.578236879920001
],
[
-2.1579538149072985e-16,
2.2119073320011715,
3.9010934742120007
],
[
1.9155679990097747,
1.1059536660005855,
2.169872525788002
],
[
0,
0,
0
]
] |
[
[
3.8311359980195494,
0,
1.0852725009479585e-15
],
[
-1.915567999009775,
3.317860998001757,
2.345894164639991e-16
],
[
0,
0,
6.070966
]
] |
[
58,
58,
8,
8,
8
] |
[
1,
1,
1
] | -3.725597
| 0
| 0.044198
| 164
| 164
|
[
"Ce",
"O"
] |
mp-1103182
|
mp-1103182
|
ZnNi3B2
|
# generated using pymatgen
data_ZnNi3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88905800
_cell_length_b 4.95286518
_cell_length_c 8.43742075
_cell_angle_alpha 100.80966611
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.95707784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3B2
_chemical_formula_sum 'Zn2 Ni6 B4'
_cell_volume 113.24144558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.13839100 0.27678300 0.52529400 1
Zn Zn1 1 0.86160900 0.72321700 0.47470600 1
Ni Ni2 1 0.21896800 0.43793600 0.25057300 1
Ni Ni3 1 0.78103200 0.56206400 0.74942700 1
Ni Ni4 1 0.49559500 0.99119000 0.28771300 1
Ni Ni5 1 0.50440500 0.00881000 0.71228700 1
Ni Ni6 1 0.63868200 0.27736500 0.00274900 1
Ni Ni7 1 0.36131800 0.72263500 0.99725100 1
B B8 1 0.15531700 0.31063400 0.81591200 1
B B9 1 0.84468300 0.68936600 0.18408800 1
B B10 1 0.01486100 0.02972300 0.11126300 1
B B11 1 0.98513900 0.97027700 0.88873700 1
|
# generated using pymatgen
data_ZnNi3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47506400
_cell_length_b 2.88905800
_cell_length_c 8.43742075
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.30732622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3B2
_chemical_formula_sum 'Zn4 Ni12 B8'
_cell_volume 226.48289123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.36160900 0.50000000 0.47470600 1.0
Zn Zn1 1 0.13839100 0.00000000 0.52529400 1.0
Zn Zn2 1 0.86160900 0.00000000 0.47470600 1.0
Zn Zn3 1 0.63839100 0.50000000 0.52529400 1.0
Ni Ni4 1 0.28103250 0.50000000 0.74942700 1.0
Ni Ni5 1 0.21896750 0.00000000 0.25057300 1.0
Ni Ni6 1 0.00440550 0.50000000 0.71228700 1.0
Ni Ni7 1 0.49559450 0.00000000 0.28771300 1.0
Ni Ni8 1 0.36131800 0.00000000 0.99725100 1.0
Ni Ni9 1 0.13868200 0.50000000 0.00274900 1.0
Ni Ni10 1 0.78103250 0.00000000 0.74942700 1.0
Ni Ni11 1 0.71896750 0.50000000 0.25057300 1.0
Ni Ni12 1 0.50440550 0.00000000 0.71228700 1.0
Ni Ni13 1 0.99559450 0.50000000 0.28771300 1.0
Ni Ni14 1 0.86131800 0.50000000 0.99725100 1.0
Ni Ni15 1 0.63868200 0.00000000 0.00274900 1.0
B B16 1 0.34468350 0.50000000 0.18408800 1.0
B B17 1 0.15531650 0.00000000 0.81591200 1.0
B B18 1 0.48513900 0.50000000 0.88873700 1.0
B B19 1 0.01486100 0.00000000 0.11126300 1.0
B B20 1 0.84468350 0.00000000 0.18408800 1.0
B B21 1 0.65531650 0.50000000 0.81591200 1.0
B B22 1 0.98513900 0.00000000 0.88873700 1.0
B B23 1 0.51486100 0.50000000 0.11126300 1.0
|
[
[
-0.0000014445230164751035,
1.28581607139273,
4.175024109100191
],
[
1.4445304445446345,
3.359758517338262,
3.333501490726896
],
[
9.467384061788359e-12,
2.034464353090496,
1.7073932031036247
],
[
1.4445290000121507,
2.611110235640496,
5.801132396723461
],
[
2.1427774305950322e-11,
4.604647076604272,
1.5068440523448599
],
[
1.4445290000001905,
0.040927512126720036,
6.001681547482226
],
[
1.444527555476996,
1.2885197958033714,
-0.23444853368595994
],
[
0.0000014445446218947479,
3.35705479292762,
7.742974133513046
],
[
6.7153801376290584e-12,
1.443073416795863,
6.595646422895187
],
[
1.4445290000149027,
3.202501171935129,
0.9128791769318995
],
[
-0.000001444528357441039,
0.13808041350085126,
0.9111631943586604
],
[
1.4445304445499756,
4.50749417523014,
6.5973624054684255
]
] |
[
[
2.889058,
0,
1.769037816125527e-16
],
[
-1.4445289999783817,
4.645574588730992,
-0.9288951501729132
],
[
0,
0,
8.43742075
]
] |
[
30,
30,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.285761
| 0
| 0
| 12
| 12
|
[
"B",
"Ni",
"Zn"
] |
mp-1207632
|
mp-1207632
|
YCoSi
|
# generated using pymatgen
data_YCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14507800
_cell_length_b 6.82455100
_cell_length_c 7.10463100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoSi
_chemical_formula_sum 'Y4 Co4 Si4'
_cell_volume 200.97790619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.01033800 0.30682000 1
Y Y1 1 0.25000000 0.98966200 0.69318000 1
Y Y2 1 0.25000000 0.48966200 0.80682000 1
Y Y3 1 0.75000000 0.51033800 0.19318000 1
Co Co4 1 0.75000000 0.84986700 0.93277900 1
Co Co5 1 0.25000000 0.15013300 0.06722100 1
Co Co6 1 0.25000000 0.65013300 0.43277900 1
Co Co7 1 0.75000000 0.34986700 0.56722100 1
Si Si8 1 0.75000000 0.69579400 0.59851800 1
Si Si9 1 0.25000000 0.30420600 0.40148200 1
Si Si10 1 0.25000000 0.80420600 0.09851800 1
Si Si11 1 0.75000000 0.19579400 0.90148200 1
|
# generated using pymatgen
data_YCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14507800
_cell_length_b 6.82455100
_cell_length_c 7.10463100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoSi
_chemical_formula_sum 'Y4 Co4 Si4'
_cell_volume 200.97790619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.01033800 0.69318000 1.0
Y Y1 1 0.25000000 0.98966200 0.30682000 1.0
Y Y2 1 0.25000000 0.48966200 0.19318000 1.0
Y Y3 1 0.75000000 0.51033800 0.80682000 1.0
Co Co4 1 0.75000000 0.84986700 0.06722100 1.0
Co Co5 1 0.25000000 0.15013300 0.93277900 1.0
Co Co6 1 0.25000000 0.65013300 0.56722100 1.0
Co Co7 1 0.75000000 0.34986700 0.43277900 1.0
Si Si8 1 0.75000000 0.69579400 0.40148200 1.0
Si Si9 1 0.25000000 0.30420600 0.59851800 1.0
Si Si10 1 0.25000000 0.80420600 0.90148200 1.0
Si Si11 1 0.75000000 0.19579400 0.09851800 1.0
|
[
[
3.1088085,
0.070552208238,
2.17984288342
],
[
1.0362694999999995,
6.753998791762,
4.924788116580001
],
[
1.0362694999999997,
3.341723291762,
5.732158383420001
],
[
3.1088085,
3.4828277082379997,
1.3724726165800003
],
[
3.1088084999999994,
5.799960684717,
6.627050599549001
],
[
1.0362695,
1.0245903152829998,
0.4775804004510002
],
[
1.0362694999999997,
4.436865815282999,
3.0747350995490006
],
[
3.1088085,
2.3876851847169998,
4.029895900451001
],
[
3.1088084999999994,
4.748481638494,
4.252249536858001
],
[
1.0362694999999997,
2.0760693615059997,
2.8523814631420006
],
[
1.0362694999999995,
5.4883448615059995,
0.6999340368580004
],
[
3.1088085,
1.3362061384939998,
6.404696963142
]
] |
[
[
4.145078,
0,
2.538128252458056e-16
],
[
-4.178832268883934e-16,
6.824551,
4.178832268883934e-16
],
[
0,
0,
7.104631
]
] |
[
39,
39,
39,
39,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.695051
| 0
| 0
| 62
| 62
|
[
"Co",
"Si",
"Y"
] |
mp-862331
|
mp-862331
|
La2CuRu
|
# generated using pymatgen
data_La2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07031342
_cell_length_b 5.07031342
_cell_length_c 5.07031342
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuRu
_chemical_formula_sum 'La2 Cu1 Ru1'
_cell_volume 92.16996430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17050600
_cell_length_b 7.17050600
_cell_length_c 7.17050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuRu
_chemical_formula_sum 'La8 Cu4 Ru4'
_cell_volume 368.67985784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.25000000 0.75000000 1.0
La La1 1 0.75000000 0.25000000 0.25000000 1.0
La La2 1 0.75000000 0.75000000 0.25000000 1.0
La La3 1 0.75000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.25000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.3910202268691565,
3.1049201787464744,
7.60547013
],
[
1.463673408956386,
1.034973392915493,
2.5351567100000016
],
[
2.9273468179127717,
2.069946785830984,
5.070313420000001
],
[
0,
0,
0
]
] |
[
[
4.391020226869157,
0,
2.5351567100000003
],
[
1.4636734089563848,
4.139893571661965,
2.53515671
],
[
0,
0,
5.070313419999999
]
] |
[
57,
57,
29,
44
] |
[
1,
1,
1
] | -0.179629
| 0
| 0.051675
| 225
| 225
|
[
"Cu",
"La",
"Ru"
] |
mp-9568
|
mp-9568
|
Li3Ga2
|
# generated using pymatgen
data_Li3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25951630
_cell_length_b 5.25951630
_cell_length_c 5.25951529
_cell_angle_alpha 49.07554908
_cell_angle_beta 49.07554908
_cell_angle_gamma 49.07555562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga2
_chemical_formula_sum 'Li3 Ga2'
_cell_volume 76.27718243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.59595900 0.59595900 0.59595900 1
Li Li2 1 0.40404100 0.40404100 0.40404100 1
Ga Ga3 1 0.20060000 0.20060000 0.20060000 1
Ga Ga4 1 0.79940000 0.79940000 0.79940000 1
|
# generated using pymatgen
data_Li3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36848152
_cell_length_b 4.36848152
_cell_length_c 13.84599889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga2
_chemical_formula_sum 'Li9 Ga6'
_cell_volume 228.83156460
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.33333333 0.66666667 0.26262567 1.0
Li Li2 1 0.33333333 0.66666667 0.07070767 1.0
Li Li3 1 0.66666667 0.33333333 0.33333333 1.0
Li Li4 1 0.00000000 0.00000000 0.59595900 1.0
Li Li5 1 0.00000000 0.00000000 0.40404100 1.0
Li Li6 1 0.33333333 0.66666667 0.66666667 1.0
Li Li7 1 0.66666667 0.33333333 0.92929233 1.0
Li Li8 1 0.66666667 0.33333333 0.73737433 1.0
Ga Ga9 1 0.00000000 0.00000000 0.20060000 1.0
Ga Ga10 1 0.66666667 0.33333333 0.13273333 1.0
Ga Ga11 1 0.66666667 0.33333333 0.53393333 1.0
Ga Ga12 1 0.33333333 0.66666667 0.46606667 1.0
Ga Ga13 1 0.33333333 0.66666667 0.86726667 1.0
Ga Ga14 1 0.00000000 0.00000000 0.79940000 1.0
|
[
[
0,
0,
0
],
[
3.3056762262426904,
2.174916055082968,
3.2780407405848218
],
[
2.2411419713895127,
1.4745230088173469,
5.609872776011558
],
[
1.11269173044502,
0.732077476218403,
2.8221956727332342
],
[
4.434126467187183,
2.917361587681912,
6.065717843863147
]
] |
[
[
3.973953717964328,
0,
1.8141991132981905
],
[
1.5728644796678752,
3.649439063900315,
1.8141991132981905
],
[
0,
0,
5.25951529
]
] |
[
3,
3,
3,
31,
31
] |
[
1,
1,
1
] | -0.32616
| 0
| 0
| 166
| 166
|
[
"Li",
"Ga"
] |
mp-1226322
|
mp-1226322
|
Cr4InAgSe8
|
# generated using pymatgen
data_Cr4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67412666
_cell_length_b 7.67412666
_cell_length_c 7.67412666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4InAgSe8
_chemical_formula_sum 'Cr4 In1 Ag1 Se8'
_cell_volume 319.57433255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.37894700 0.37894700 0.37894700 1
Cr Cr1 1 0.37894700 0.86315800 0.37894700 1
Cr Cr2 1 0.86315800 0.37894700 0.37894700 1
Cr Cr3 1 0.37894700 0.37894700 0.86315800 1
In In4 1 0.00000000 0.00000000 0.00000000 1
Ag Ag5 1 0.75000000 0.75000000 0.75000000 1
Se Se6 1 0.14032600 0.14032600 0.14032600 1
Se Se7 1 0.14032600 0.57902100 0.14032600 1
Se Se8 1 0.57902100 0.14032600 0.14032600 1
Se Se9 1 0.14032600 0.14032600 0.57902100 1
Se Se10 1 0.61029100 0.61029100 0.61029100 1
Se Se11 1 0.61029100 0.16912800 0.61029100 1
Se Se12 1 0.16912800 0.61029100 0.61029100 1
Se Se13 1 0.61029100 0.61029100 0.16912800 1
|
# generated using pymatgen
data_Cr4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85285400
_cell_length_b 10.85285400
_cell_length_c 10.85285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4InAgSe8
_chemical_formula_sum 'Cr16 In4 Ag4 Se32'
_cell_volume 1278.29733088
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.87894700 0.12105300 0.37894700 1.0
Cr Cr1 1 0.62105300 0.12105300 0.12105300 1.0
Cr Cr2 1 0.62105300 0.87894700 0.87894700 1.0
Cr Cr3 1 0.87894700 0.87894700 0.62105300 1.0
Cr Cr4 1 0.87894700 0.62105300 0.87894700 1.0
Cr Cr5 1 0.62105300 0.62105300 0.62105300 1.0
Cr Cr6 1 0.62105300 0.37894700 0.37894700 1.0
Cr Cr7 1 0.87894700 0.37894700 0.12105300 1.0
Cr Cr8 1 0.37894700 0.12105300 0.87894700 1.0
Cr Cr9 1 0.12105300 0.12105300 0.62105300 1.0
Cr Cr10 1 0.12105300 0.87894700 0.37894700 1.0
Cr Cr11 1 0.37894700 0.87894700 0.12105300 1.0
Cr Cr12 1 0.37894700 0.62105300 0.37894700 1.0
Cr Cr13 1 0.12105300 0.62105300 0.12105300 1.0
Cr Cr14 1 0.12105300 0.37894700 0.87894700 1.0
Cr Cr15 1 0.37894700 0.37894700 0.62105300 1.0
In In16 1 0.00000000 0.00000000 0.00000000 1.0
In In17 1 0.00000000 0.50000000 0.50000000 1.0
In In18 1 0.50000000 0.00000000 0.50000000 1.0
In In19 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag20 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag21 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag22 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag23 1 0.25000000 0.25000000 0.25000000 1.0
Se Se24 1 0.64032600 0.35967400 0.14032600 1.0
Se Se25 1 0.85967400 0.35967400 0.35967400 1.0
Se Se26 1 0.85967400 0.14032600 0.14032600 1.0
Se Se27 1 0.64032600 0.14032600 0.35967400 1.0
Se Se28 1 0.61029100 0.88970900 0.11029100 1.0
Se Se29 1 0.88970900 0.88970900 0.38970900 1.0
Se Se30 1 0.88970900 0.11029100 0.61029100 1.0
Se Se31 1 0.61029100 0.11029100 0.88970900 1.0
Se Se32 1 0.64032600 0.85967400 0.64032600 1.0
Se Se33 1 0.85967400 0.85967400 0.85967400 1.0
Se Se34 1 0.85967400 0.64032600 0.64032600 1.0
Se Se35 1 0.64032600 0.64032600 0.85967400 1.0
Se Se36 1 0.61029100 0.38970900 0.61029100 1.0
Se Se37 1 0.88970900 0.38970900 0.88970900 1.0
Se Se38 1 0.88970900 0.61029100 0.11029100 1.0
Se Se39 1 0.61029100 0.61029100 0.38970900 1.0
Se Se40 1 0.14032600 0.35967400 0.64032600 1.0
Se Se41 1 0.35967400 0.35967400 0.85967400 1.0
Se Se42 1 0.35967400 0.14032600 0.64032600 1.0
Se Se43 1 0.14032600 0.14032600 0.85967400 1.0
Se Se44 1 0.11029100 0.88970900 0.61029100 1.0
Se Se45 1 0.38970900 0.88970900 0.88970900 1.0
Se Se46 1 0.38970900 0.11029100 0.11029100 1.0
Se Se47 1 0.11029100 0.11029100 0.38970900 1.0
Se Se48 1 0.14032600 0.85967400 0.14032600 1.0
Se Se49 1 0.35967400 0.85967400 0.35967400 1.0
Se Se50 1 0.35967400 0.64032600 0.14032600 1.0
Se Se51 1 0.14032600 0.64032600 0.35967400 1.0
Se Se52 1 0.11029100 0.38970900 0.11029100 1.0
Se Se53 1 0.38970900 0.38970900 0.38970900 1.0
Se Se54 1 0.38970900 0.61029100 0.61029100 1.0
Se Se55 1 0.11029100 0.61029100 0.88970900 1.0
|
[
[
2.285280792232576,
3.8914548620707237,
7.67412666
],
[
5.503341597314496,
3.8914548620707246,
9.53207493208263
],
[
5.503341597314496,
3.8914548620707246,
5.816178387917368
],
[
4.43065466228719,
0.8574380386786364,
7.67412666
],
[
0,
0,
0
],
[
2.2153295464731397,
1.5664745448740798,
3.8370633299999994
],
[
4.702276217980262,
5.386629751560312,
11.511189989999998
],
[
7.617838204150368,
5.386629751560312,
13.194490487554349
],
[
7.617838204150368,
5.386629751560312,
9.827889492445648
],
[
6.645984208760333,
2.637811549706178,
11.511189989999998
],
[
6.385306381026838,
2.4418769136333305,
7.674126659999999
],
[
3.4533420948946465,
2.441876913633329,
5.981356290147209
],
[
3.4533420948946447,
2.4418769136333283,
9.366897029852788
],
[
4.430663523605377,
5.206159352194461,
7.674126659999999
]
] |
[
[
6.645988639419427,
0,
3.8370633299999994
],
[
2.2153295464731406,
6.265898179496311,
3.837063329999999
],
[
0,
0,
7.67412666
]
] |
[
24,
24,
24,
24,
49,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.783852
| 0.1813
| 0
| 216
| 216
|
[
"Ag",
"Cr",
"In",
"Se"
] |
mp-1147637
|
mp-1147637
|
La2Cu2O5
|
# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66076300
_cell_length_b 6.66076300
_cell_length_c 5.59504300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2O5
_chemical_formula_sum 'La4 Cu4 O10'
_cell_volume 248.22835587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.73385800 0.11084000 0.50000000 1
La La1 1 0.88916000 0.73385800 0.00000000 1
La La2 1 0.26614200 0.88916000 0.50000000 1
La La3 1 0.11084000 0.26614200 0.00000000 1
Cu Cu4 1 0.58957600 0.31289100 0.00000000 1
Cu Cu5 1 0.31289100 0.41042400 0.50000000 1
Cu Cu6 1 0.41042400 0.68710900 0.00000000 1
Cu Cu7 1 0.68710900 0.58957600 0.50000000 1
O O8 1 0.59324200 0.78782400 0.25888800 1
O O9 1 0.78782400 0.40675800 0.75888800 1
O O10 1 0.40675800 0.21217600 0.74111200 1
O O11 1 0.40675800 0.21217600 0.25888800 1
O O12 1 0.00000000 0.00000000 0.75000000 1
O O13 1 0.21217600 0.59324200 0.75888800 1
O O14 1 0.21217600 0.59324200 0.24111200 1
O O15 1 0.59324200 0.78782400 0.74111200 1
O O16 1 0.00000000 0.00000000 0.25000000 1
O O17 1 0.78782400 0.40675800 0.24111200 1
|
# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66076300
_cell_length_b 6.66076300
_cell_length_c 5.59504300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2O5
_chemical_formula_sum 'La4 Cu4 O10'
_cell_volume 248.22835587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.11084000 0.73385800 0.50000000 1.0
La La1 1 0.73385800 0.88916000 0.00000000 1.0
La La2 1 0.88916000 0.26614200 0.50000000 1.0
La La3 1 0.26614200 0.11084000 0.00000000 1.0
Cu Cu4 1 0.31289100 0.58957600 0.00000000 1.0
Cu Cu5 1 0.41042400 0.31289100 0.50000000 1.0
Cu Cu6 1 0.68710900 0.41042400 0.00000000 1.0
Cu Cu7 1 0.58957600 0.68710900 0.50000000 1.0
O O8 1 0.78782400 0.59324200 0.25888800 1.0
O O9 1 0.40675800 0.78782400 0.75888800 1.0
O O10 1 0.21217600 0.40675800 0.74111200 1.0
O O11 1 0.21217600 0.40675800 0.25888800 1.0
O O12 1 0.00000000 0.00000000 0.75000000 1.0
O O13 1 0.59324200 0.21217600 0.75888800 1.0
O O14 1 0.59324200 0.21217600 0.24111200 1.0
O O15 1 0.78782400 0.59324200 0.74111200 1.0
O O16 1 0.00000000 0.00000000 0.25000000 1.0
O O17 1 0.40675800 0.78782400 0.24111200 1.0
|
[
[
2.7975214999999998,
4.888054213654001,
0.7382789709200005
],
[
5.595043,
5.92248402908,
4.8880542136540015
],
[
2.7975215,
1.772708786346,
5.9224840290800005
],
[
5.595043,
0.7382789709199999,
1.7727087863460007
],
[
5.595043,
3.927026006488,
2.084092795833001
],
[
2.7975215,
2.0840927958330004,
2.7337369935120006
],
[
5.595043,
2.733736993512,
4.576670204167001
],
[
2.7975214999999998,
4.576670204167,
3.9270260064880005
],
[
1.4484894921840001,
3.9514443636460004,
5.247508949712
],
[
4.246010992184001,
5.2475089497119995,
2.709318636354001
],
[
4.146553507816001,
2.7093186363540007,
1.4132540502880004
],
[
1.448489492184,
2.7093186363540007,
1.4132540502880002
],
[
4.19628225,
0,
2.569481812890677e-16
],
[
4.246010992184001,
1.413254050288,
3.951444363646001
],
[
1.349032007816,
1.413254050288,
3.951444363646001
],
[
4.146553507816,
3.9514443636460004,
5.247508949712
],
[
1.39876075,
0,
8.564939376302256e-17
],
[
1.3490320078159999,
5.2475089497119995,
2.7093186363540007
]
] |
[
[
5.595043,
0,
3.4259757505209024e-16
],
[
-4.078541043914561e-16,
6.660763,
4.078541043914561e-16
],
[
0,
0,
6.660763
]
] |
[
57,
57,
57,
57,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.537763
| 0
| 0.037894
| 84
| 84
|
[
"Cu",
"La",
"O"
] |
mp-1185034
|
mp-1185034
|
Li2CdIn
|
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73698328
_cell_length_b 4.73698328
_cell_length_c 4.73698328
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li2 Cd1 In1'
_cell_volume 75.16065527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69910600
_cell_length_b 6.69910600
_cell_length_c 6.69910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li8 Cd4 In4'
_cell_volume 300.64262099
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.102347857782135,
2.9007979890238538,
7.10547492
],
[
1.3674492859273786,
0.9669326630079526,
2.3684916400000016
],
[
2.734898571854757,
1.9338653260159024,
4.7369832800000005
],
[
0,
0,
0
]
] |
[
[
4.102347857782134,
0,
2.3684916400000002
],
[
1.3674492859273781,
3.867730652031805,
2.3684916400000002
],
[
0,
0,
4.73698328
]
] |
[
3,
3,
48,
49
] |
[
1,
1,
1
] | -0.274833
| 0
| 0.015144
| 225
| 225
|
[
"Cd",
"In",
"Li"
] |
mvc-3976
|
mvc-3976
|
Ca2AgSbO6
|
# generated using pymatgen
data_Ca2AgSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72052300
_cell_length_b 5.82081800
_cell_length_c 6.08640106
_cell_angle_alpha 78.18479502
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgSbO6
_chemical_formula_sum 'Ca4 Ag2 Sb2 O12'
_cell_volume 267.72632379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.47434400 0.57400200 1
Ca Ca1 1 0.25000000 0.52565600 0.42599800 1
Ca Ca2 1 0.75000000 0.96155700 0.04138200 1
Ca Ca3 1 0.25000000 0.03844300 0.95861800 1
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1
Ag Ag5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.45695200 0.66302700 0.66850800 1
O O9 1 0.05407700 0.87104500 0.23164300 1
O O10 1 0.95695200 0.33697300 0.33149200 1
O O11 1 0.55407700 0.12895500 0.76835700 1
O O12 1 0.44592300 0.87104500 0.23164300 1
O O13 1 0.94592300 0.12895500 0.76835700 1
O O14 1 0.25000000 0.09677000 0.55791200 1
O O15 1 0.04304800 0.66302700 0.66850800 1
O O16 1 0.75000000 0.60259800 0.92880700 1
O O17 1 0.54304800 0.33697300 0.33149200 1
O O18 1 0.75000000 0.90323000 0.44208800 1
O O19 1 0.25000000 0.39740200 0.07119300 1
|
# generated using pymatgen
data_Ca2AgSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82081800
_cell_length_b 7.72052300
_cell_length_c 6.08640106
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.81520498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgSbO6
_chemical_formula_sum 'Ca4 Ag2 Sb2 O12'
_cell_volume 267.72632391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.52565600 0.25000000 0.57400200 1.0
Ca Ca1 1 0.47434400 0.75000000 0.42599800 1.0
Ca Ca2 1 0.03844300 0.25000000 0.04138200 1.0
Ca Ca3 1 0.96155700 0.75000000 0.95861800 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.33697300 0.54304800 0.66850800 1.0
O O9 1 0.12895500 0.94592300 0.23164300 1.0
O O10 1 0.66302700 0.04304800 0.33149200 1.0
O O11 1 0.87104500 0.44592300 0.76835700 1.0
O O12 1 0.12895500 0.55407700 0.23164300 1.0
O O13 1 0.87104500 0.05407700 0.76835700 1.0
O O14 1 0.90323000 0.75000000 0.55791200 1.0
O O15 1 0.33697300 0.95695200 0.66850800 1.0
O O16 1 0.39740200 0.25000000 0.92880700 1.0
O O17 1 0.66302700 0.45695200 0.33149200 1.0
O O18 1 0.09677000 0.25000000 0.44208800 1.0
O O19 1 0.60259800 0.75000000 0.07119300 1.0
|
[
[
2.344411689990948,
3.4195876424287857,
1.9301307500000005
],
[
2.2301803097215056,
2.5378613602380793,
5.79039225
],
[
0.1721983820301014,
0.24653115462836023,
1.93013075
],
[
4.402393617682352,
5.7109178480385046,
5.790392250000001
],
[
2.910409,
3.613662729879536e-18,
3.8602615
],
[
2.910409,
3.430213721313905e-17,
7.720523
],
[
-0.6231130001437734,
2.9787245013334327,
3.8602615
],
[
-0.6231130001437734,
2.9787245013334327,
1.8634228941140144e-16
],
[
1.1283464529137726,
3.98260231787482,
4.192614574104001
],
[
0.4619440558053921,
1.3800013593247606,
7.303020277729
],
[
3.446245546798681,
1.9748466847920443,
0.33235307410400017
],
[
4.112647943907062,
4.577447643342103,
3.4427587777290003
],
[
0.46194405580539216,
1.3800013593247604,
4.277764222270999
],
[
4.112647943907062,
4.577447643342103,
0.41750272227100094
],
[
4.562253001867575,
3.323732287975876,
5.790392250000001
],
[
1.1283464529137726,
3.9826023178748207,
7.388169925896
],
[
1.155701282186925,
5.533320335820003,
1.9301307500000005
],
[
3.446245546798681,
1.9748466847920445,
3.5279084258960007
],
[
0.01233899784487916,
2.6337167146909892,
1.9301307500000002
],
[
3.418890717525528,
0.4241286668468622,
5.79039225
]
] |
[
[
5.820818,
0,
3.564223066059649e-16
],
[
-1.2462260002875467,
5.957449002666865,
3.726845788228029e-16
],
[
0,
0,
7.720523
]
] |
[
20,
20,
20,
20,
47,
47,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.184412
| 0.5704
| 0.044388
| 11
| 11
|
[
"Ag",
"Ca",
"O",
"Sb"
] |
mp-769855
|
mp-769855
|
SrCrO3
|
# generated using pymatgen
data_SrCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53731143
_cell_length_b 5.53731143
_cell_length_c 9.28272600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.38117357
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCrO3
_chemical_formula_sum 'Sr4 Cr4 O12'
_cell_volume 248.01534962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66910000 0.33154600 0.25000000 1
Sr Sr1 1 0.99999700 0.99999700 0.50000000 1
Sr Sr2 1 0.99999700 0.99999700 0.00000000 1
Sr Sr3 1 0.33154600 0.66910000 0.75000000 1
Cr Cr4 1 0.65877800 0.33013100 0.88770700 1
Cr Cr5 1 0.65877800 0.33013100 0.61229300 1
Cr Cr6 1 0.33013100 0.65877800 0.38770700 1
Cr Cr7 1 0.33013100 0.65877800 0.11229300 1
O O8 1 0.50815300 0.00784500 0.50231300 1
O O9 1 0.50815300 0.00784500 0.99768700 1
O O10 1 0.35068900 0.17931400 0.75000000 1
O O11 1 0.81951700 0.18435700 0.75000000 1
O O12 1 0.81724300 0.63778800 0.75000000 1
O O13 1 0.00784500 0.50815300 0.49768700 1
O O14 1 0.00784500 0.50815300 0.00231300 1
O O15 1 0.17931400 0.35068900 0.25000000 1
O O16 1 0.50734900 0.50734900 0.50000000 1
O O17 1 0.50734900 0.50734900 0.00000000 1
O O18 1 0.18435700 0.81951700 0.25000000 1
O O19 1 0.63778800 0.81724300 0.25000000 1
|
# generated using pymatgen
data_SrCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58902400
_cell_length_b 9.56086200
_cell_length_c 9.28272600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCrO3
_chemical_formula_sum 'Sr8 Cr8 O24'
_cell_volume 496.03069940
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50032300 0.16877700 0.25000000 1.0
Sr Sr1 1 0.99999700 0.00000000 0.50000000 1.0
Sr Sr2 1 0.99999700 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50032300 0.83122300 0.75000000 1.0
Sr Sr4 1 0.00032300 0.66877700 0.25000000 1.0
Sr Sr5 1 0.49999700 0.50000000 0.50000000 1.0
Sr Sr6 1 0.49999700 0.50000000 0.00000000 1.0
Sr Sr7 1 0.00032300 0.33122300 0.75000000 1.0
Cr Cr8 1 0.49445450 0.16432350 0.88770700 1.0
Cr Cr9 1 0.49445450 0.16432350 0.61229300 1.0
Cr Cr10 1 0.49445450 0.83567650 0.38770700 1.0
Cr Cr11 1 0.49445450 0.83567650 0.11229300 1.0
Cr Cr12 1 0.99445450 0.66432350 0.88770700 1.0
Cr Cr13 1 0.99445450 0.66432350 0.61229300 1.0
Cr Cr14 1 0.99445450 0.33567650 0.38770700 1.0
Cr Cr15 1 0.99445450 0.33567650 0.11229300 1.0
O O16 1 0.25799900 0.25015400 0.50231300 1.0
O O17 1 0.25799900 0.25015400 0.99768700 1.0
O O18 1 0.26500150 0.08568750 0.75000000 1.0
O O19 1 0.50193700 0.31758000 0.75000000 1.0
O O20 1 0.72751550 0.08972750 0.75000000 1.0
O O21 1 0.25799900 0.74984600 0.49768700 1.0
O O22 1 0.25799900 0.74984600 0.00231300 1.0
O O23 1 0.26500150 0.91431250 0.25000000 1.0
O O24 1 0.50734900 0.00000000 0.50000000 1.0
O O25 1 0.50734900 0.00000000 0.00000000 1.0
O O26 1 0.50193700 0.68242000 0.25000000 1.0
O O27 1 0.72751550 0.91027250 0.25000000 1.0
O O28 1 0.75799900 0.75015400 0.50231300 1.0
O O29 1 0.75799900 0.75015400 0.99768700 1.0
O O30 1 0.76500150 0.58568750 0.75000000 1.0
O O31 1 0.00193700 0.81758000 0.75000000 1.0
O O32 1 0.22751550 0.58972750 0.75000000 1.0
O O33 1 0.75799900 0.24984600 0.49768700 1.0
O O34 1 0.75799900 0.24984600 0.00231300 1.0
O O35 1 0.76500150 0.41431250 0.25000000 1.0
O O36 1 0.00734900 0.50000000 0.50000000 1.0
O O37 1 0.00734900 0.50000000 0.00000000 1.0
O O38 1 0.00193700 0.18242000 0.25000000 1.0
O O39 1 0.22751550 0.41027250 0.25000000 1.0
|
[
[
0.018128365273972505,
3.2284577609519105,
6.9620445
],
[
2.820601294135749,
4.825060642024552,
4.641363000000001
],
[
2.820601294135749,
4.825060642024552,
6.781230374879399e-16
],
[
2.8043035045933986,
1.5997343548237366,
2.3206815000000005
],
[
0.03833486427991147,
3.1786533355916573,
1.0423851507180002
],
[
0.03833486427991147,
3.1786533355916573,
3.598977849282001
],
[
2.750991508881697,
1.5929068735328278,
5.683748150718
],
[
2.750991508881697,
1.5929068735328278,
8.240340849282001
],
[
-1.337059897597549,
2.45187639605589,
4.619892054762
],
[
-1.337059897597549,
2.45187639605589,
0.021470945238001294
],
[
0.04020006839336595,
1.692100767793251,
2.3206815
],
[
-1.2055410824996176,
3.9542310848632884,
2.3206815000000005
],
[
1.3114253561234681,
3.943258864046663,
2.3206815000000005
],
[
2.792488890455986,
0.037852714294825396,
4.662833945238001
],
[
2.792488890455986,
0.037852714294825396,
9.261255054762
],
[
1.454731564097361,
0.8652035195745491,
6.9620445
],
[
1.4310335390790958,
2.447997035661621,
4.641363
],
[
1.4310335390790958,
2.447997035661621,
3.4404607708470004e-16
],
[
4.037077880659243,
0.8895363733908404,
6.9620445
],
[
2.7926492777080663,
3.077375008880581,
6.962044500000001
]
] |
[
[
5.537311430000001,
0,
3.390625359315777e-16
],
[
-2.716701674034984,
4.825075117249903,
3.3906253593157764e-16
],
[
0,
0,
9.282726
]
] |
[
38,
38,
38,
38,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.574668
| 0.788
| 0.07022
| 40
| 40
|
[
"Cr",
"O",
"Sr"
] |
mp-676605
|
mp-676605
|
Y6O5F8
|
# generated using pymatgen
data_Y6O5F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51677900
_cell_length_b 5.57779660
_cell_length_c 8.72576484
_cell_angle_alpha 74.91103437
_cell_angle_beta 88.46541574
_cell_angle_gamma 89.24629249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6O5F8
_chemical_formula_sum 'Y6 O5 F8'
_cell_volume 259.14903019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.21473700 0.93289300 0.65275500 1
Y Y1 1 0.19245600 0.58137500 0.33903600 1
Y Y2 1 0.79211800 0.73044500 0.00278900 1
Y Y3 1 0.21854200 0.19992900 0.02269700 1
Y Y4 1 0.78185900 0.39787000 0.68651800 1
Y Y5 1 0.78586300 0.09278100 0.34529500 1
O O6 1 0.97041100 0.73853400 0.51810000 1
O O7 1 0.97583800 0.90866000 0.17914100 1
O O8 1 0.98643200 0.41861000 0.16641500 1
O O9 1 0.98227600 0.05299600 0.84213200 1
O O10 1 0.01126100 0.24847300 0.50524600 1
F F11 1 0.44233600 0.15381300 0.78980200 1
F F12 1 0.44067700 0.86592100 0.43266300 1
F F13 1 0.44713600 0.83241100 0.11101100 1
F F14 1 0.44332100 0.30136300 0.22503300 1
F F15 1 0.58139500 0.74113900 0.73900100 1
F F16 1 0.08277100 0.55985300 0.83777500 1
F F17 1 0.63539400 0.37182000 0.95888600 1
F F18 1 0.52311200 0.36260200 0.49511500 1
|
# generated using pymatgen
data_Y6O5F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51677900
_cell_length_b 5.57779660
_cell_length_c 8.72576484
_cell_angle_alpha 74.91103437
_cell_angle_beta 88.46541574
_cell_angle_gamma 89.24629249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6O5F8
_chemical_formula_sum 'Y6 O5 F8'
_cell_volume 259.14903033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.21473700 0.93289300 0.65275500 1.0
Y Y1 1 0.19245600 0.58137500 0.33903600 1.0
Y Y2 1 0.79211800 0.73044500 0.00278900 1.0
Y Y3 1 0.21854200 0.19992900 0.02269700 1.0
Y Y4 1 0.78185900 0.39787000 0.68651800 1.0
Y Y5 1 0.78586300 0.09278100 0.34529500 1.0
O O6 1 0.97041100 0.73853400 0.51810000 1.0
O O7 1 0.97583800 0.90866000 0.17914100 1.0
O O8 1 0.98643200 0.41861000 0.16641500 1.0
O O9 1 0.98227600 0.05299600 0.84213200 1.0
O O10 1 0.01126100 0.24847300 0.50524600 1.0
F F11 1 0.44233600 0.15381300 0.78980200 1.0
F F12 1 0.44067700 0.86592100 0.43266300 1.0
F F13 1 0.44713600 0.83241100 0.11101100 1.0
F F14 1 0.44332100 0.30136300 0.22503300 1.0
F F15 1 0.58139500 0.74113900 0.73900100 1.0
F F16 1 0.08277100 0.55985300 0.83777500 1.0
F F17 1 0.63539400 0.37182000 0.95888600 1.0
F F18 1 0.52311200 0.36260200 0.49511500 1.0
|
[
[
1.2164157514329361,
5.023982550796605,
7.0820765262934975
],
[
1.0814133934416592,
3.1309248278949204,
3.830940934870389
],
[
4.3935724057835195,
3.933723304083776,
1.201973737120543
],
[
1.212112892502691,
1.0766934765275487,
0.5206340643056367
],
[
4.325522496186803,
2.142680819220902,
6.6836162912640535
],
[
4.337078429297948,
0.49966086683623934,
3.2637857370342274
],
[
5.377101771192453,
3.9772856363698947,
5.736542833727967
],
[
5.412899804292462,
4.893478656830787,
3.026691736848069
],
[
5.454417264594883,
2.2543735836681877,
2.2056582547157246
],
[
5.418884362431489,
0.2854035556725336,
7.570318885019783
],
[
0.070674287534957,
1.338121324036181,
4.771105291210279
],
[
2.4447011599524595,
0.8283413296977019,
7.180314889780987
],
[
2.4601192650727994,
4.663312935533172,
5.097742535914101
],
[
2.494583292310881,
4.482848878800841,
2.2433804296489255
],
[
2.45522359581231,
1.6229540295143359,
2.4666621250135345
],
[
3.231846063103111,
3.991314549165708,
7.610381773128355
],
[
0.4757800236231237,
3.015020696919295,
8.135365135934798
],
[
3.5168985565754545,
2.0023916912627637,
9.00077178237049
],
[
2.8973677284127715,
1.9527492658685943,
4.924041840712501
]
] |
[
[
5.514800364290655,
0,
0.1477412496923025
],
[
0.034499203666716015,
5.385379192250992,
1.4520040191363015
],
[
0,
0,
8.72576484
]
] |
[
39,
39,
39,
39,
39,
39,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.231789
| 5.0322
| 0.039172
| 1
| 1
|
[
"F",
"O",
"Y"
] |
mp-1189172
|
mp-1189172
|
MgHOF
|
# generated using pymatgen
data_MgHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12726800
_cell_length_b 4.72566500
_cell_length_c 10.21859100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHOF
_chemical_formula_sum 'Mg4 H4 O4 F4'
_cell_volume 151.01463914
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.98861000 0.63183200 1
Mg Mg1 1 0.75000000 0.51139000 0.13183200 1
Mg Mg2 1 0.25000000 0.01139000 0.36816800 1
Mg Mg3 1 0.25000000 0.48861000 0.86816800 1
H H4 1 0.75000000 0.58852200 0.42908300 1
H H5 1 0.75000000 0.91147800 0.92908300 1
H H6 1 0.25000000 0.41147800 0.57091700 1
H H7 1 0.25000000 0.08852200 0.07091700 1
O O8 1 0.75000000 0.71141000 0.95036900 1
O O9 1 0.75000000 0.78859000 0.45036900 1
O O10 1 0.25000000 0.28859000 0.04963100 1
O O11 1 0.25000000 0.21141000 0.54963100 1
F F12 1 0.25000000 0.74828400 0.70705800 1
F F13 1 0.25000000 0.75171600 0.20705800 1
F F14 1 0.75000000 0.25171600 0.29294200 1
F F15 1 0.75000000 0.24828400 0.79294200 1
|
# generated using pymatgen
data_MgHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12726800
_cell_length_b 4.72566500
_cell_length_c 10.21859100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHOF
_chemical_formula_sum 'Mg4 H4 O4 F4'
_cell_volume 151.01463914
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.98861000 0.63183200 1.0
Mg Mg1 1 0.75000000 0.51139000 0.13183200 1.0
Mg Mg2 1 0.25000000 0.01139000 0.36816800 1.0
Mg Mg3 1 0.25000000 0.48861000 0.86816800 1.0
H H4 1 0.75000000 0.58852200 0.42908300 1.0
H H5 1 0.75000000 0.91147800 0.92908300 1.0
H H6 1 0.25000000 0.41147800 0.57091700 1.0
H H7 1 0.25000000 0.08852200 0.07091700 1.0
O O8 1 0.75000000 0.71141000 0.95036900 1.0
O O9 1 0.75000000 0.78859000 0.45036900 1.0
O O10 1 0.25000000 0.28859000 0.04963100 1.0
O O11 1 0.25000000 0.21141000 0.54963100 1.0
F F12 1 0.25000000 0.74828400 0.70705800 1.0
F F13 1 0.25000000 0.75171600 0.20705800 1.0
F F14 1 0.75000000 0.25171600 0.29294200 1.0
F F15 1 0.75000000 0.24828400 0.79294200 1.0
|
[
[
2.3454509999999993,
4.67183967565,
6.456432788712
],
[
2.3454509999999997,
2.41665782435,
1.3471372887120003
],
[
0.781817,
0.05382532435000001,
3.762158211288
],
[
0.7818169999999999,
2.30900717565,
8.871453711288
],
[
2.3454509999999997,
2.78115781713,
4.384623682053
],
[
2.3454509999999993,
4.30733968287,
9.493919182053
],
[
0.7818169999999999,
1.9445071828700002,
5.833967317947001
],
[
0.781817,
0.41832531713000004,
0.724671817947
],
[
2.3454509999999997,
3.36188533765,
9.711432110079
],
[
2.3454509999999993,
3.7266121623500004,
4.602136610079
],
[
0.7818169999999999,
1.36377966235,
0.5071588899210001
],
[
0.7818169999999999,
0.99905283765,
5.6164543899209995
],
[
0.7818169999999998,
3.53613950886,
7.225136515278
],
[
0.7818169999999998,
3.5523579911400005,
2.1158410152780003
],
[
2.3454509999999997,
1.18952549114,
2.993454484722
],
[
2.3454509999999997,
1.1733070088600002,
8.102749984722001
]
] |
[
[
3.127268,
0,
1.9148993731379724e-16
],
[
-2.8936352580463387e-16,
4.725665,
2.8936352580463387e-16
],
[
0,
0,
10.218591
]
] |
[
12,
12,
12,
12,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.705674
| 4.742
| 0
| 62
| 62
|
[
"F",
"H",
"Mg",
"O"
] |
mp-1225058
|
mp-1225058
|
Er2AlFe3
|
# generated using pymatgen
data_Er2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15529193
_cell_length_b 5.15529193
_cell_length_c 5.15529195
_cell_angle_alpha 60.28040174
_cell_angle_beta 60.28040174
_cell_angle_gamma 60.28040178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlFe3
_chemical_formula_sum 'Er2 Al1 Fe3'
_cell_volume 97.49720142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.62208800 0.62208800 0.62208800 1
Er Er1 1 0.37791200 0.37791200 0.37791200 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Er2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17712600
_cell_length_b 5.17712600
_cell_length_c 12.60100843
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlFe3
_chemical_formula_sum 'Er6 Al3 Fe9'
_cell_volume 292.49160418
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.28875467 1.0
Er Er1 1 0.33333333 0.66666667 0.04457867 1.0
Er Er2 1 0.00000000 0.00000000 0.62208800 1.0
Er Er3 1 0.00000000 0.00000000 0.37791200 1.0
Er Er4 1 0.66666667 0.33333333 0.95542133 1.0
Er Er5 1 0.66666667 0.33333333 0.71124533 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.66666667 0.33333333 0.33333333 1.0
Al Al8 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe9 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe10 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe11 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe15 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe16 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.252770236388328,
1.5963403411556591,
3.879955716282456
],
[
3.708327152390879,
2.627765644247448,
6.386867555491016
],
[
0,
0,
0
],
[
2.2385875440864105,
2.869179252014403e-17,
6.433174780443368
],
[
0.7419611503031931,
2.1120529927015537,
6.433174780443368
],
[
0,
0,
2.577645975
]
] |
[
[
4.477175088172821,
0,
2.5557656608867365
],
[
1.4839223006063862,
4.224105985403107,
2.5557656608867365
],
[
0,
0,
5.15529195
]
] |
[
68,
68,
13,
26,
26,
26
] |
[
1,
1,
1
] | -0.212947
| 0
| 0.007627
| 166
| 166
|
[
"Al",
"Er",
"Fe"
] |
mp-1213726
|
mp-1213726
|
CrFeCoSi
|
# generated using pymatgen
data_CrFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96389212
_cell_length_b 3.96389212
_cell_length_c 3.96389212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeCoSi
_chemical_formula_sum 'Cr1 Fe1 Co1 Si1'
_cell_volume 44.04032165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25000000 0.25000000 0.25000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CrFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60579000
_cell_length_b 5.60579000
_cell_length_c 5.60579000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeCoSi
_chemical_formula_sum 'Cr4 Fe4 Co4 Si4'
_cell_volume 176.16128621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr1 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr2 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr3 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
Co Co9 1 0.00000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.50000000 1.0
Si Si12 1 0.75000000 0.75000000 0.25000000 1.0
Si Si13 1 0.75000000 0.25000000 0.75000000 1.0
Si Si14 1 0.25000000 0.75000000 0.75000000 1.0
Si Si15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
3.4328312737809554,
2.427378272359767,
5.945838180000001
],
[
0,
0,
0
],
[
2.2885541825206372,
1.6182521815731785,
3.9638921200000006
],
[
1.1442770912603188,
0.80912609078659,
1.9819460600000016
]
] |
[
[
3.4328312737809554,
0,
1.9819460599999998
],
[
1.1442770912603184,
3.2365043631463557,
1.9819460600000005
],
[
0,
0,
3.96389212
]
] |
[
24,
26,
27,
14
] |
[
1,
1,
1
] | -0.274621
| 0
| 0.073896
| 216
| 216
|
[
"Co",
"Cr",
"Fe",
"Si"
] |
mp-18881
|
mp-18881
|
KCr4O8
|
# generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19296529
_cell_length_b 7.19296529
_cell_length_c 7.19296529
_cell_angle_alpha 92.50468430
_cell_angle_beta 92.50468430
_cell_angle_gamma 155.86686320
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr4O8
_chemical_formula_sum 'K1 Cr4 O8'
_cell_volume 148.79679447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Cr Cr1 1 0.83539300 0.34811900 0.18351200 1
Cr Cr2 1 0.16460700 0.65188100 0.81648800 1
Cr Cr3 1 0.34811900 0.16460700 0.51272600 1
Cr Cr4 1 0.65188100 0.83539300 0.48727400 1
O O5 1 0.79773600 0.15463900 0.95237400 1
O O6 1 0.20226400 0.84536100 0.04762600 1
O O7 1 0.15463900 0.20226400 0.35690300 1
O O8 1 0.84536100 0.79773600 0.64309700 1
O O9 1 0.83729800 0.53970800 0.37700600 1
O O10 1 0.16270200 0.46029200 0.62299400 1
O O11 1 0.53970800 0.16270200 0.70241000 1
O O12 1 0.46029200 0.83729800 0.29759000 1
|
# generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94763401
_cell_length_b 9.94763401
_cell_length_c 3.00735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr4O8
_chemical_formula_sum 'K2 Cr8 O16'
_cell_volume 297.59358951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.15188100 0.66460700 0.50000000 1.0
Cr Cr3 1 0.84811900 0.33539300 0.50000000 1.0
Cr Cr4 1 0.83539300 0.65188100 0.00000000 1.0
Cr Cr5 1 0.16460700 0.34811900 0.00000000 1.0
Cr Cr6 1 0.65188100 0.16460700 0.00000000 1.0
Cr Cr7 1 0.34811900 0.83539300 0.00000000 1.0
Cr Cr8 1 0.33539300 0.15188100 0.50000000 1.0
Cr Cr9 1 0.66460700 0.84811900 0.50000000 1.0
O O10 1 0.84536150 0.20226450 0.00000000 1.0
O O11 1 0.15463850 0.79773550 0.00000000 1.0
O O12 1 0.29773550 0.34536150 0.50000000 1.0
O O13 1 0.70226450 0.65463850 0.50000000 1.0
O O14 1 0.96029200 0.66270200 0.50000000 1.0
O O15 1 0.03970800 0.33729800 0.50000000 1.0
O O16 1 0.83729800 0.46029200 0.00000000 1.0
O O17 1 0.16270200 0.53970800 0.00000000 1.0
O O18 1 0.34536150 0.70226450 0.50000000 1.0
O O19 1 0.65463850 0.29773550 0.50000000 1.0
O O20 1 0.79773550 0.84536150 0.00000000 1.0
O O21 1 0.20226450 0.15463850 0.00000000 1.0
O O22 1 0.46029200 0.16270200 0.00000000 1.0
O O23 1 0.53970800 0.83729800 0.00000000 1.0
O O24 1 0.33729800 0.96029200 0.50000000 1.0
O O25 1 0.66270200 0.03970800 0.50000000 1.0
|
[
[
1.4704518747928408,
3.480195626436949e-18,
7.507305540205952
],
[
0.7539389082238831,
1.290830649824841,
3.6661153879040294
],
[
3.65741671761966,
5.743208812580019,
4.469870653027002
],
[
2.671058185889852,
3.606534917400994,
1.8909907388751626
],
[
1.7402974399536915,
3.427504545003866,
6.24499530205587
],
[
1.9952620321091519,
6.699036298968368,
5.05230394226685
],
[
2.4160935937343906,
0.3350031634364939,
3.0836820986641826
],
[
3.010934020645561,
2.5104697862506824,
7.494051273003485
],
[
1.400421605197982,
4.523569676154178,
0.6419347679275472
],
[
1.0328601019255608,
2.6518750815634067,
2.361350275916333
],
[
3.3784955239179824,
4.382164380841454,
5.7746357650146996
],
[
2.386534571106577,
4.940779658787798,
3.2219634123844774
],
[
2.0248210547369663,
2.0932598036170624,
4.914022628546555
]
] |
[
[
2.9409037495856816,
0,
0.6286805004119015
],
[
1.4704518762578613,
7.03403946240486,
0.31434025051912995
],
[
0,
0,
7.192965290000001
]
] |
[
19,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.149664
| 0.0735
| 0.032879
| 87
| 87
|
[
"Cr",
"K",
"O"
] |
mp-1226405
|
mp-1226405
|
Cr4CuNiSe8
|
# generated using pymatgen
data_Cr4CuNiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30674367
_cell_length_b 7.30674367
_cell_length_c 7.30674367
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CuNiSe8
_chemical_formula_sum 'Cr4 Cu1 Ni1 Se8'
_cell_volume 275.83960283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.12884600 0.62371800 0.62371800 1
Cr Cr1 1 0.62371800 0.12884600 0.62371800 1
Cr Cr2 1 0.62371800 0.62371800 0.12884600 1
Cr Cr3 1 0.62371800 0.62371800 0.62371800 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.25000000 0.25000000 0.25000000 1
Se Se6 1 0.39917500 0.86694200 0.86694200 1
Se Se7 1 0.86694200 0.39917500 0.86694200 1
Se Se8 1 0.86694200 0.86694200 0.39917500 1
Se Se9 1 0.86694200 0.86694200 0.86694200 1
Se Se10 1 0.86139500 0.37953500 0.37953500 1
Se Se11 1 0.37953500 0.86139500 0.37953500 1
Se Se12 1 0.37953500 0.37953500 0.86139500 1
Se Se13 1 0.37953500 0.37953500 0.37953500 1
|
# generated using pymatgen
data_Cr4CuNiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33329599
_cell_length_b 10.33329599
_cell_length_c 10.33329599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CuNiSe8
_chemical_formula_sum 'Cr16 Cu4 Ni4 Se32'
_cell_volume 1103.35840967
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.87628200 0.12371800 0.62371800 1.0
Cr Cr1 1 0.87628200 0.87628200 0.37628200 1.0
Cr Cr2 1 0.62371800 0.12371800 0.87628200 1.0
Cr Cr3 1 0.62371800 0.87628200 0.12371800 1.0
Cr Cr4 1 0.87628200 0.62371800 0.12371800 1.0
Cr Cr5 1 0.87628200 0.37628200 0.87628200 1.0
Cr Cr6 1 0.62371800 0.62371800 0.37628200 1.0
Cr Cr7 1 0.62371800 0.37628200 0.62371800 1.0
Cr Cr8 1 0.37628200 0.12371800 0.12371800 1.0
Cr Cr9 1 0.37628200 0.87628200 0.87628200 1.0
Cr Cr10 1 0.12371800 0.12371800 0.37628200 1.0
Cr Cr11 1 0.12371800 0.87628200 0.62371800 1.0
Cr Cr12 1 0.37628200 0.62371800 0.62371800 1.0
Cr Cr13 1 0.37628200 0.37628200 0.37628200 1.0
Cr Cr14 1 0.12371800 0.62371800 0.87628200 1.0
Cr Cr15 1 0.12371800 0.37628200 0.12371800 1.0
Cu Cu16 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu17 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu18 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu19 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni20 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni21 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni22 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni23 1 0.25000000 0.75000000 0.25000000 1.0
Se Se24 1 0.63305833 0.86694167 0.36694167 1.0
Se Se25 1 0.63305833 0.63305833 0.13305833 1.0
Se Se26 1 0.86694167 0.86694167 0.13305833 1.0
Se Se27 1 0.86694167 0.63305833 0.36694167 1.0
Se Se28 1 0.62046500 0.87953500 0.87953500 1.0
Se Se29 1 0.62046500 0.12046500 0.12046500 1.0
Se Se30 1 0.87953500 0.87953500 0.62046500 1.0
Se Se31 1 0.87953500 0.12046500 0.37953500 1.0
Se Se32 1 0.63305833 0.36694167 0.86694167 1.0
Se Se33 1 0.63305833 0.13305833 0.63305833 1.0
Se Se34 1 0.86694167 0.36694167 0.63305833 1.0
Se Se35 1 0.86694167 0.13305833 0.86694167 1.0
Se Se36 1 0.62046500 0.37953500 0.37953500 1.0
Se Se37 1 0.62046500 0.62046500 0.62046500 1.0
Se Se38 1 0.87953500 0.37953500 0.12046500 1.0
Se Se39 1 0.87953500 0.62046500 0.87953500 1.0
Se Se40 1 0.13305833 0.86694167 0.86694167 1.0
Se Se41 1 0.13305833 0.63305833 0.63305833 1.0
Se Se42 1 0.36694167 0.86694167 0.63305833 1.0
Se Se43 1 0.36694167 0.63305833 0.86694167 1.0
Se Se44 1 0.12046500 0.87953500 0.37953500 1.0
Se Se45 1 0.12046500 0.12046500 0.62046500 1.0
Se Se46 1 0.37953500 0.87953500 0.12046500 1.0
Se Se47 1 0.37953500 0.12046500 0.87953500 1.0
Se Se48 1 0.13305833 0.36694167 0.36694167 1.0
Se Se49 1 0.13305833 0.13305833 0.13305833 1.0
Se Se50 1 0.36694167 0.36694167 0.13305833 1.0
Se Se51 1 0.36694167 0.13305833 0.36694167 1.0
Se Se52 1 0.12046500 0.37953500 0.87953500 1.0
Se Se53 1 0.12046500 0.62046500 0.12046500 1.0
Se Se54 1 0.37953500 0.37953500 0.62046500 1.0
Se Se55 1 0.37953500 0.62046500 0.37953500 1.0
|
[
[
3.174729181869691,
2.244872532930878,
9.11469509673012
],
[
3.174729181869693,
2.2448725329308785,
5.49879224326988
],
[
4.218550424774095,
5.197244849747973,
7.30674367
],
[
6.306192910582901,
2.244872532930878,
7.306743670000001
],
[
0,
0,
0
],
[
6.327825637161142,
4.474448418202728,
10.960115505000001
],
[
1.1226300926648212,
0.7938148768389568,
5.362298618142445
],
[
1.1226300926648214,
0.7938148768389575,
1.9444450518575542
],
[
2.1092794309374736,
3.584480627822205,
3.6533718349999997
],
[
4.082578107482776,
0.7938148768389575,
3.653371834999999
],
[
5.234925778614917,
3.701651517066873,
5.5463299175869
],
[
5.234925778614917,
3.701651517066873,
9.0671574224131
],
[
4.2185504247740955,
0.8269078973399847,
7.3067436699999995
],
[
2.18579971709245,
3.7016515170668742,
7.3067436699999995
]
] |
[
[
6.327825637161141,
0,
3.653371835000001
],
[
2.1092752123870473,
5.965931224270304,
3.6533718350000006
],
[
0,
0,
7.3067436699999995
]
] |
[
24,
24,
24,
24,
29,
28,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.743853
| 0
| 0
| 216
| 216
|
[
"Cr",
"Cu",
"Ni",
"Se"
] |
mp-27545
|
mp-27545
|
VH2O3
|
# generated using pymatgen
data_VH2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81532740
_cell_length_b 5.76549939
_cell_length_c 5.72317353
_cell_angle_alpha 65.15646042
_cell_angle_beta 70.52439072
_cell_angle_gamma 70.67405349
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH2O3
_chemical_formula_sum 'V2 H4 O6'
_cell_volume 104.99259373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.43564200 0.25001300 0.75000200 1
V V1 1 0.56435900 0.74998600 0.24999800 1
H H2 1 0.46985600 0.23413900 0.21383000 1
H H3 1 0.91789000 0.26581800 0.28614900 1
H H4 1 0.53014300 0.76586100 0.78617000 1
H H5 1 0.08211000 0.73418100 0.71385000 1
O O6 1 0.99235800 0.25001200 0.75004900 1
O O7 1 0.65030500 0.85327100 0.85093200 1
O O8 1 0.00764600 0.74998800 0.24995000 1
O O9 1 0.34969600 0.14672900 0.14906800 1
O O10 1 0.35446000 0.64675100 0.64905200 1
O O11 1 0.64554000 0.35325000 0.35094700 1
|
# generated using pymatgen
data_VH2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79142726
_cell_length_b 3.81532740
_cell_length_c 6.18618625
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.46902766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VH2O3
_chemical_formula_sum 'V4 H8 O12'
_cell_volume 209.98518853
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.06434300 0.75000000 1.0
V V1 1 0.50000000 0.93565700 0.25000000 1.0
V V2 1 0.00000000 0.56434300 0.75000000 1.0
V V3 1 0.00000000 0.43565700 0.25000000 1.0
H H4 1 0.77602300 0.30615200 0.76587400 1.0
H H5 1 0.72397700 0.80615200 0.73412600 1.0
H H6 1 0.22397700 0.69384800 0.23412600 1.0
H H7 1 0.27602300 0.19384800 0.26587400 1.0
H H8 1 0.27602300 0.80615200 0.76587400 1.0
H H9 1 0.22397700 0.30615200 0.73412600 1.0
H H10 1 0.72397700 0.19384800 0.23412600 1.0
H H11 1 0.77602300 0.69384800 0.26587400 1.0
O O12 1 0.50000000 0.50760400 0.75000000 1.0
O O13 1 0.14790600 0.49758600 0.14674200 1.0
O O14 1 0.50000000 0.49239600 0.25000000 1.0
O O15 1 0.85209400 0.50241400 0.85325800 1.0
O O16 1 0.35209400 0.99758600 0.35325800 1.0
O O17 1 0.64790600 0.00241400 0.64674200 1.0
O O18 1 0.00000000 0.00760400 0.75000000 1.0
O O19 1 0.64790600 0.99758600 0.14674200 1.0
O O20 1 0.00000000 0.99239600 0.25000000 1.0
O O21 1 0.35209400 0.00241400 0.85325800 1.0
O O22 1 0.85209400 0.49758600 0.35325800 1.0
O O23 1 0.14790600 0.50241400 0.64674200 1.0
|
[
[
2.9155686651715853,
3.7935067106825646,
3.956769422949476
],
[
1.8631293585775959,
1.264488748906296,
5.474758213086622
],
[
0.5478057520185138,
1.0815511691238857,
1.9676559493737684
],
[
2.245918980854515,
1.4473403427658926,
2.8895804003359036
],
[
4.230895872226253,
3.9764442904649746,
7.463878714112027
],
[
2.532785065683401,
3.610650058827508,
6.541947356021136
],
[
0.9110049171281339,
3.7937444364691655,
3.2541303601351
],
[
3.326661253518176,
4.304010192418868,
7.77977164869022
],
[
3.8676811269318514,
1.2642459651242355,
6.1773968504577015
],
[
1.4520331697354192,
0.7539852671699923,
1.65176049039093
],
[
2.0239411733301558,
3.282902069037069,
5.730493694788041
],
[
2.7547556722165885,
1.7750883325563318,
3.701043067659105
]
] |
[
[
3.6004955861894596,
0,
1.262202322538262
],
[
1.1782024375597222,
5.05799545958886,
2.4040837031433466
],
[
0,
0,
5.765247375601865
]
] |
[
23,
23,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.860118
| 1.7538
| 0.020835
| 15
| 15
|
[
"H",
"O",
"V"
] |
mp-754832
|
mp-754832
|
Li3Co5OF11
|
# generated using pymatgen
data_Li3Co5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18107840
_cell_length_b 5.55201544
_cell_length_c 9.36411245
_cell_angle_alpha 86.27992939
_cell_angle_beta 72.51940916
_cell_angle_gamma 116.90830893
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co5OF11
_chemical_formula_sum 'Li3 Co5 O1 F11'
_cell_volume 222.62887461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.02248200 0.03520000 0.99939000 1
Li Li1 1 0.53053100 0.29890100 0.26623000 1
Li Li2 1 0.50840800 0.76430300 0.76095900 1
Co Co3 1 0.97807100 0.49542200 0.49802000 1
Co Co4 1 0.31276200 0.77182900 0.14608400 1
Co Co5 1 0.30308600 0.23260300 0.64761500 1
Co Co6 1 0.77091000 0.00475500 0.40110200 1
Co Co7 1 0.80851000 0.50741500 0.90652100 1
O O8 1 0.60282300 0.25386500 0.45706000 1
F F9 1 0.07965200 0.85477400 0.35222400 1
F F10 1 0.22358600 0.42394400 0.28868800 1
F F11 1 0.20803100 0.89864300 0.80281600 1
F F12 1 0.40695500 0.15927200 0.04214400 1
F F13 1 0.37723400 0.63819800 0.54260600 1
F F14 1 0.09808200 0.34656400 0.84706700 1
F F15 1 0.91195500 0.59967200 0.10310400 1
F F16 1 0.59604000 0.74982100 0.95067200 1
F F17 1 0.70950000 0.00233200 0.19511200 1
F F18 1 0.70902000 0.50628500 0.70909000 1
F F19 1 0.89211900 0.08060200 0.60837300 1
|
# generated using pymatgen
data_Li3Co5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18107840
_cell_length_b 5.55201544
_cell_length_c 9.24030951
_cell_angle_alpha 71.36697011
_cell_angle_beta 75.14956494
_cell_angle_gamma 63.09169107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co5OF11
_chemical_formula_sum 'Li3 Co5 O1 F11'
_cell_volume 222.62887469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.02187200 0.96480000 0.00061000 1.0
Li Li1 1 0.79676100 0.70109900 0.73377000 1.0
Li Li2 1 0.26936700 0.23569700 0.23904100 1.0
Co Co3 1 0.47609100 0.50457800 0.50198000 1.0
Co Co4 1 0.45884600 0.22817100 0.85391600 1.0
Co Co5 1 0.95070100 0.76739700 0.35238500 1.0
Co Co6 1 0.17201200 0.99524500 0.59889800 1.0
Co Co7 1 0.71503100 0.49258500 0.09347900 1.0
O O8 1 0.05988300 0.74613500 0.54294000 1.0
F F9 1 0.43187600 0.14522600 0.64777600 1.0
F F10 1 0.51227400 0.57605600 0.71131200 1.0
F F11 1 0.01084700 0.10135700 0.19718400 1.0
F F12 1 0.44909900 0.84072800 0.95785600 1.0
F F13 1 0.91984000 0.36180200 0.45739400 1.0
F F14 1 0.94514900 0.65343600 0.15293300 1.0
F F15 1 0.01505900 0.40032800 0.89689600 1.0
F F16 1 0.54671200 0.25017900 0.04932800 1.0
F F17 1 0.90461200 0.99766800 0.80488800 1.0
F F18 1 0.41811000 0.49371500 0.29091000 1.0
F F19 1 0.50049200 0.91939800 0.39162700 1.0
|
[
[
5.153183671517132,
0.16274848305179815,
0.1403404187895142
],
[
2.4588967493928795,
2.6589827399695123,
7.6117589771185425
],
[
5.091831972559083,
2.471396175332562,
3.0732180654642844
],
[
5.185732120942503,
4.674217360507196,
6.197742155136197
],
[
5.08715448083612,
4.31884788446154,
9.294296904405662
],
[
2.4453493964165807,
4.14149014902825,
4.613587400870198
],
[
5.299096324854022,
1.9095869062143223,
6.17934779172784
],
[
2.5061241793556253,
1.9475991928455882,
1.531269691699808
],
[
6.638974070159788,
3.3449541865741312,
6.159504262505649
],
[
3.4581328088588417,
0.9739407486197167,
6.290260245592377
],
[
4.2996406603651165,
3.352985746579029,
7.663019072955182
],
[
6.869450526870118,
3.3004159633718086,
2.990512288142804
],
[
3.3550223751860884,
0.9476770298456453,
9.112222567092829
],
[
0.8650989683634329,
0.8506960604133335,
4.470001457436509
],
[
0.7659006790254781,
0.9110480347442219,
1.7073271409683277
],
[
6.850907212807325,
3.306612544816713,
9.383244245435355
],
[
4.091035462008524,
3.2958708626308995,
1.5946185579590637
],
[
0.9853864564314152,
0.9289884789730884,
7.671467715805571
],
[
3.5502883791912607,
1.0133551470737474,
3.045099845653858
],
[
4.301818502647915,
3.241677829159071,
4.706676911006217
]
] |
[
[
5.180431045443133,
0,
0.08189975796991499
],
[
2.4879738045657773,
4.705073230754484,
1.5802365921058956
],
[
0,
0,
9.133751811432871
]
] |
[
3,
3,
3,
27,
27,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.434888
| 2.6076
| 0.05431
| 1
| 1
|
[
"Co",
"F",
"Li",
"O"
] |
mp-1217187
|
mp-1217187
|
Ti3Fe(CuS4)2
|
# generated using pymatgen
data_Ti3Fe(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96987338
_cell_length_b 6.96987338
_cell_length_c 6.96987338
_cell_angle_alpha 60.01783454
_cell_angle_beta 60.01783454
_cell_angle_gamma 60.01783305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Fe(CuS4)2
_chemical_formula_sum 'Ti3 Fe1 Cu2 S8'
_cell_volume 239.51637831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.12366000 0.12366000 0.12366000 1
Cu Cu5 1 0.87634000 0.87634000 0.87634000 1
S S6 1 0.26294200 0.73037900 0.26294200 1
S S7 1 0.26294200 0.26294200 0.73037900 1
S S8 1 0.73037900 0.26294200 0.26294200 1
S S9 1 0.25439900 0.25439900 0.25439900 1
S S10 1 0.73705800 0.26962100 0.73705800 1
S S11 1 0.73705800 0.73705800 0.26962100 1
S S12 1 0.26962100 0.73705800 0.73705800 1
S S13 1 0.74560100 0.74560100 0.74560100 1
|
# generated using pymatgen
data_Ti3Fe(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97175208
_cell_length_b 6.97175208
_cell_length_c 17.07033193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Fe(CuS4)2
_chemical_formula_sum 'Ti9 Fe3 Cu6 S24'
_cell_volume 718.54912909
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.16666667 0.33333333 0.33333333 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.66666667 0.83333333 0.33333333 1.0
Ti Ti4 1 0.83333333 0.66666667 0.66666667 1.0
Ti Ti5 1 0.16666667 0.83333333 0.33333333 1.0
Ti Ti6 1 0.33333333 0.16666667 0.66666667 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti8 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe9 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe10 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe11 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu12 1 0.33333333 0.66666667 0.79032667 1.0
Cu Cu13 1 0.33333333 0.66666667 0.54300667 1.0
Cu Cu14 1 0.00000000 0.00000000 0.12366000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.87634000 1.0
Cu Cu16 1 0.66666667 0.33333333 0.45699333 1.0
Cu Cu17 1 0.66666667 0.33333333 0.20967333 1.0
S S18 1 0.17752100 0.82247900 0.08542100 1.0
S S19 1 0.17752100 0.35504200 0.08542100 1.0
S S20 1 0.64495800 0.82247900 0.08542100 1.0
S S21 1 0.33333333 0.66666667 0.92106567 1.0
S S22 1 0.48914567 0.51085433 0.24791233 1.0
S S23 1 0.48914567 0.97829133 0.24791233 1.0
S S24 1 0.02170867 0.51085433 0.24791233 1.0
S S25 1 0.33333333 0.66666667 0.41226767 1.0
S S26 1 0.84418767 0.15581233 0.41875433 1.0
S S27 1 0.84418767 0.68837533 0.41875433 1.0
S S28 1 0.31162467 0.15581233 0.41875433 1.0
S S29 1 0.00000000 0.00000000 0.25439900 1.0
S S30 1 0.15581233 0.84418767 0.58124567 1.0
S S31 1 0.15581233 0.31162467 0.58124567 1.0
S S32 1 0.68837533 0.84418767 0.58124567 1.0
S S33 1 0.00000000 0.00000000 0.74560100 1.0
S S34 1 0.51085433 0.48914567 0.75208767 1.0
S S35 1 0.51085433 0.02170867 0.75208767 1.0
S S36 1 0.97829133 0.48914567 0.75208767 1.0
S S37 1 0.66666667 0.33333333 0.58773233 1.0
S S38 1 0.82247900 0.17752100 0.91457900 1.0
S S39 1 0.82247900 0.64495800 0.91457900 1.0
S S40 1 0.35504200 0.17752100 0.91457900 1.0
S S41 1 0.66666667 0.33333333 0.07893433 1.0
|
[
[
5.030253246360692,
5.69215591108032,
8.709523179342414
],
[
4.024419592450267,
2.8460779555401605,
10.45293103956161
],
[
1.0058336539104251,
2.84607795554016,
5.226465519780804
],
[
4.024419592450267,
2.8460779555401605,
6.96799434956161
],
[
7.053519731295733,
4.988263911116128,
12.212664336589642
],
[
0.9953194536048006,
0.7038919999641924,
1.7233243625335783
],
[
3.110463801237922,
4.195449051509039,
8.643521935385861
],
[
5.932461311944417,
4.195449051509039,
7.013655255471301
],
[
4.992133580578562,
1.534724768901387,
8.643521935385861
],
[
6.0012225451010215,
4.2440771394573975,
10.390687110054971
],
[
4.938375383662612,
1.4967068595712822,
5.292466763737357
],
[
2.1163778729561167,
1.4967068595712822,
6.922333443651918
],
[
3.056705604321971,
4.1574311421789325,
5.292466763737358
],
[
2.0476166397995113,
1.4480787716229233,
3.5453015890682487
]
] |
[
[
6.0371718770796825,
0,
3.4830576595616094
],
[
2.0116673078208502,
5.69215591108032,
3.4830576595616094
],
[
0,
0,
6.96987338
]
] |
[
22,
22,
22,
26,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.22256
| 0
| 0.041828
| 166
| 166
|
[
"Cu",
"Fe",
"S",
"Ti"
] |
mp-11677
|
mp-11677
|
Sr3(SiAs2)2
|
# generated using pymatgen
data_Sr3(SiAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68894086
_cell_length_b 9.68894086
_cell_length_c 7.45636913
_cell_angle_alpha 75.06128694
_cell_angle_beta 75.06128694
_cell_angle_gamma 122.66139600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(SiAs2)2
_chemical_formula_sum 'Sr6 Si4 As8'
_cell_volume 496.98902597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.94106700 0.05893300 0.25000000 1
Sr Sr1 1 0.05893300 0.94106700 0.75000000 1
Sr Sr2 1 0.56463900 0.43536200 0.75000000 1
Sr Sr3 1 0.43536200 0.56463800 0.25000000 1
Sr Sr4 1 0.81396900 0.18603200 0.75000000 1
Sr Sr5 1 0.18603200 0.81396800 0.25000000 1
Si Si6 1 0.16956200 0.52832900 0.84420200 1
Si Si7 1 0.47167100 0.83043800 0.65579800 1
Si Si8 1 0.83043800 0.47167100 0.15579800 1
Si Si9 1 0.52832900 0.16956200 0.34420200 1
As As10 1 0.94953800 0.55575900 0.78207000 1
As As11 1 0.44424100 0.05046200 0.71793000 1
As As12 1 0.67816200 0.81140200 0.74801600 1
As As13 1 0.18859800 0.32183800 0.75198400 1
As As14 1 0.32183800 0.18859800 0.25198400 1
As As15 1 0.81140200 0.67816200 0.24801600 1
As As16 1 0.55575900 0.94953800 0.28207000 1
As As17 1 0.05046200 0.44424100 0.21793000 1
|
# generated using pymatgen
data_Sr3(SiAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29660600
_cell_length_b 17.00221800
_cell_length_c 7.45636913
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.50202984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(SiAs2)2
_chemical_formula_sum 'Sr12 Si8 As16'
_cell_volume 993.97805238
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.05893300 0.75000000 1.0
Sr Sr1 1 0.50000000 0.44106700 0.25000000 1.0
Sr Sr2 1 0.00000000 0.43536150 0.25000000 1.0
Sr Sr3 1 0.50000000 0.06463850 0.75000000 1.0
Sr Sr4 1 0.00000000 0.18603150 0.25000000 1.0
Sr Sr5 1 0.50000000 0.31396850 0.75000000 1.0
Sr Sr6 1 0.50000000 0.55893300 0.75000000 1.0
Sr Sr7 1 0.00000000 0.94106700 0.25000000 1.0
Sr Sr8 1 0.50000000 0.93536150 0.25000000 1.0
Sr Sr9 1 0.00000000 0.56463850 0.75000000 1.0
Sr Sr10 1 0.50000000 0.68603150 0.25000000 1.0
Sr Sr11 1 0.00000000 0.81396850 0.75000000 1.0
Si Si12 1 0.34894550 0.17938350 0.15579800 1.0
Si Si13 1 0.65105450 0.17938350 0.34420200 1.0
Si Si14 1 0.15105450 0.32061650 0.84420200 1.0
Si Si15 1 0.84894550 0.32061650 0.65579800 1.0
Si Si16 1 0.84894550 0.67938350 0.15579800 1.0
Si Si17 1 0.15105450 0.67938350 0.34420200 1.0
Si Si18 1 0.65105450 0.82061650 0.84420200 1.0
Si Si19 1 0.34894550 0.82061650 0.65579800 1.0
As As20 1 0.25264850 0.30311050 0.21793000 1.0
As As21 1 0.74735150 0.30311050 0.28207000 1.0
As As22 1 0.74478200 0.06662000 0.25198400 1.0
As As23 1 0.25521800 0.06662000 0.24801600 1.0
As As24 1 0.75521800 0.43338000 0.74801600 1.0
As As25 1 0.24478200 0.43338000 0.75198400 1.0
As As26 1 0.75264850 0.19688950 0.71793000 1.0
As As27 1 0.24735150 0.19688950 0.78207000 1.0
As As28 1 0.75264850 0.80311050 0.21793000 1.0
As As29 1 0.24735150 0.80311050 0.28207000 1.0
As As30 1 0.24478200 0.56662000 0.25198400 1.0
As As31 1 0.75521800 0.56662000 0.24801600 1.0
As As32 1 0.25521800 0.93338000 0.74801600 1.0
As As33 1 0.74478200 0.93338000 0.75198400 1.0
As As34 1 0.25264850 0.69688950 0.71793000 1.0
As As35 1 0.74735150 0.69688950 0.78207000 1.0
|
[
[
5.637829900398682,
0.41959823938426277,
-0.5624580555353619
],
[
-1.657714430272935,
6.700321659216894,
5.791319926970352
],
[
3.5338769696553363,
3.0997354469748983,
6.0141028959321225
],
[
0.4462345203549413,
4.02017733170636,
-0.7852462533590052
],
[
2.5415147794888835,
1.324525818656672,
2.294647140903436
],
[
1.4385967105213933,
5.795386960024586,
2.9342095016696828
],
[
4.427663959248899,
5.912652040754547,
-0.5272132124221505
],
[
4.582565434679293,
3.7616601601080504,
0.4580769404678646
],
[
-0.4475484891231512,
1.2072678578466092,
5.756075083857141
],
[
-0.6024499645535455,
3.358259738493105,
4.770784930967125
],
[
1.7708906905785982,
0.3592853979232131,
5.229681800786352
],
[
4.2441187267683445,
3.9569595629266803,
2.8527308729288867
],
[
3.096335770733196,
2.2914607803259983,
-0.6288182654444352
],
[
-2.188089552299735,
5.777117245564774,
-0.8825400712461664
],
[
0.883779699392551,
4.828459118275157,
5.8576801368794245
],
[
6.168205022425483,
1.342802653036382,
6.111401942681157
],
[
-0.2640032566425968,
3.1629603356744767,
2.3761309985061017
],
[
2.209224779547149,
6.760634500677944,
-0.0008199293513607031
]
] |
[
[
7.2043596738636815,
0,
-1.9221452318760253
],
[
-3.224244203737935,
7.119919898601156,
-2.537933756688987
],
[
0,
0,
9.688940860000002
]
] |
[
38,
38,
38,
38,
38,
38,
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.82979
| 0.9176
| 0
| 15
| 15
|
[
"As",
"Si",
"Sr"
] |
mp-1112647
|
mp-1112647
|
Cs3TlBr6
|
# generated using pymatgen
data_Cs3TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74711736
_cell_length_b 8.74711736
_cell_length_c 8.74711736
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TlBr6
_chemical_formula_sum 'Cs3 Tl1 Br6'
_cell_volume 473.23827474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77483700 0.22516300 0.22516300 1
Br Br5 1 0.22516300 0.22516300 0.77483700 1
Br Br6 1 0.22516300 0.77483700 0.77483700 1
Br Br7 1 0.22516300 0.77483700 0.22516300 1
Br Br8 1 0.77483700 0.22516300 0.77483700 1
Br Br9 1 0.77483700 0.77483700 0.22516300 1
|
# generated using pymatgen
data_Cs3TlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37029200
_cell_length_b 12.37029200
_cell_length_c 12.37029200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TlBr6
_chemical_formula_sum 'Cs12 Tl4 Br24'
_cell_volume 1892.95309997
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22516300 0.00000000 1.0
Br Br17 1 0.72516300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77483700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72516300 1.0
Br Br20 1 0.00000000 0.50000000 0.27483700 1.0
Br Br21 1 0.77483700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72516300 0.50000000 1.0
Br Br23 1 0.72516300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27483700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22516300 1.0
Br Br26 1 0.00000000 0.00000000 0.77483700 1.0
Br Br27 1 0.77483700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22516300 0.50000000 1.0
Br Br29 1 0.22516300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77483700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22516300 1.0
Br Br32 1 0.50000000 0.50000000 0.77483700 1.0
Br Br33 1 0.27483700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72516300 0.00000000 1.0
Br Br35 1 0.22516300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27483700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72516300 1.0
Br Br38 1 0.50000000 0.00000000 0.27483700 1.0
Br Br39 1 0.27483700 0.50000000 0.00000000 1.0
|
[
[
2.525075281214624,
1.7854978543533886,
4.37355868
],
[
7.5752258436438735,
5.356493563060169,
13.120676040000003
],
[
5.050150562429249,
3.57099570870678,
8.74711736
],
[
0,
0,
0
],
[
3.6621823323028817,
5.533879203894469,
6.343085866129681
],
[
2.274214102176514,
1.608112213519089,
8.74711736
],
[
6.438118792555617,
1.6081122135190897,
11.151148853870321
],
[
3.6621823323028817,
5.533879203894469,
11.151148853870321
],
[
6.438118792555617,
1.6081122135190897,
6.343085866129681
],
[
7.826087022681986,
5.533879203894469,
8.747117360000003
]
] |
[
[
7.5752258436438735,
0,
4.373558680000001
],
[
2.5250752812146247,
7.141991417413558,
4.373558680000001
],
[
0,
0,
8.74711736
]
] |
[
55,
55,
55,
81,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.5827
| 1.698
| 0.055322
| 225
| 225
|
[
"Br",
"Cs",
"Tl"
] |
mp-21447
|
mp-21447
|
Nb4CoP
|
# generated using pymatgen
data_Nb4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15362900
_cell_length_b 6.15362900
_cell_length_c 5.03207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CoP
_chemical_formula_sum 'Nb8 Co2 P2'
_cell_volume 190.55033818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33466300 0.15932100 0.50000000 1
Nb Nb1 1 0.66533700 0.84067900 0.50000000 1
Nb Nb2 1 0.15932100 0.66533700 0.50000000 1
Nb Nb3 1 0.84067900 0.33466300 0.50000000 1
Nb Nb4 1 0.33466300 0.84067900 0.00000000 1
Nb Nb5 1 0.84067900 0.66533700 0.00000000 1
Nb Nb6 1 0.15932100 0.33466300 0.00000000 1
Nb Nb7 1 0.66533700 0.15932100 0.00000000 1
Co Co8 1 0.00000000 0.00000000 0.75000000 1
Co Co9 1 0.00000000 0.00000000 0.25000000 1
P P10 1 0.50000000 0.50000000 0.75000000 1
P P11 1 0.50000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Nb4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15362900
_cell_length_b 6.15362900
_cell_length_c 5.03207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CoP
_chemical_formula_sum 'Nb8 Co2 P2'
_cell_volume 190.55033818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.15932100 0.33466300 0.50000000 1.0
Nb Nb1 1 0.84067900 0.66533700 0.50000000 1.0
Nb Nb2 1 0.66533700 0.15932100 0.50000000 1.0
Nb Nb3 1 0.33466300 0.84067900 0.50000000 1.0
Nb Nb4 1 0.84067900 0.33466300 0.00000000 1.0
Nb Nb5 1 0.66533700 0.84067900 0.00000000 1.0
Nb Nb6 1 0.33466300 0.15932100 0.00000000 1.0
Nb Nb7 1 0.15932100 0.66533700 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.75000000 1.0
Co Co9 1 0.00000000 0.00000000 0.25000000 1.0
P P10 1 0.50000000 0.50000000 0.75000000 1.0
P P11 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
2.5160375,
2.0593919420269993,
0.9804023259090001
],
[
2.5160374999999995,
4.094237057972999,
5.173226674091
],
[
2.5160375000000004,
0.9804023259089999,
4.094237057972999
],
[
2.5160374999999995,
5.173226674091,
2.0593919420269997
],
[
-1.2610138749966073e-16,
2.0593919420269993,
5.173226674091
],
[
5.032075,
5.173226674091,
4.094237057973
],
[
-6.003232851505383e-17,
0.9804023259089999,
2.0593919420269997
],
[
-2.5069971539985546e-16,
4.094237057972999,
0.9804023259090001
],
[
3.7740562500000006,
0,
2.3109429531822816e-16
],
[
1.25801875,
0,
7.703143177274271e-17
],
[
3.77405625,
3.0768145,
3.0768145000000002
],
[
1.25801875,
3.0768145,
3.0768145000000002
]
] |
[
[
5.032075,
0,
3.0812572709097086e-16
],
[
-3.7680110289951636e-16,
6.153629,
3.7680110289951636e-16
],
[
0,
0,
6.153629
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
15,
15
] |
[
1,
1,
1
] | -0.431301
| 0
| 0.053435
| 124
| 124
|
[
"Nb",
"Co",
"P"
] |
mp-625381
|
mp-625381
|
V2H3O5
|
# generated using pymatgen
data_V2H3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32492744
_cell_length_b 6.32492744
_cell_length_c 4.87899522
_cell_angle_alpha 81.53991162
_cell_angle_beta 81.53991162
_cell_angle_gamma 28.28273725
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H3O5
_chemical_formula_sum 'V2 H3 O5'
_cell_volume 91.41147879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.13424300 0.13424300 0.59683100 1
V V1 1 0.85781600 0.85781600 0.39002100 1
H H2 1 0.64695400 0.64695400 0.04638700 1
H H3 1 0.47293700 0.47293700 0.02321700 1
H H4 1 0.33084200 0.33084200 0.84926900 1
O O5 1 0.00387900 0.00387900 0.50827300 1
O O6 1 0.60848900 0.60848900 0.87778100 1
O O7 1 0.39414400 0.39414400 0.11566100 1
O O8 1 0.30280000 0.30280000 0.66434100 1
O O9 1 0.69726000 0.69726000 0.35617000 1
|
# generated using pymatgen
data_V2H3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26651201
_cell_length_b 3.09055200
_cell_length_c 4.87899522
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.72650748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H3O5
_chemical_formula_sum 'V4 H6 O10'
_cell_volume 182.82295786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.86575700 0.00000000 0.59683100 1.0
V V1 1 0.64218400 0.50000000 0.39002100 1.0
V V2 1 0.36575700 0.50000000 0.59683100 1.0
V V3 1 0.14218400 0.00000000 0.39002100 1.0
H H4 1 0.85304600 0.50000000 0.04638700 1.0
H H5 1 0.52706300 0.00000000 0.02321700 1.0
H H6 1 0.66915800 0.00000000 0.84926900 1.0
H H7 1 0.35304600 0.00000000 0.04638700 1.0
H H8 1 0.02706300 0.50000000 0.02321700 1.0
H H9 1 0.16915800 0.50000000 0.84926900 1.0
O O10 1 0.99612100 0.00000000 0.50827300 1.0
O O11 1 0.89151100 0.50000000 0.87778100 1.0
O O12 1 0.60585600 0.00000000 0.11566100 1.0
O O13 1 0.69720000 0.00000000 0.66434100 1.0
O O14 1 0.80274000 0.50000000 0.35617000 1.0
O O15 1 0.49612100 0.50000000 0.50827300 1.0
O O16 1 0.39151100 0.00000000 0.87778100 1.0
O O17 1 0.10585600 0.50000000 0.11566100 1.0
O O18 1 0.19720000 0.50000000 0.66434100 1.0
O O19 1 0.30274000 0.00000000 0.35617000 1.0
|
[
[
2.486646411998172,
2.878226451061417,
3.54466156946132
],
[
0.35557531632294564,
1.8808821235314939,
1.4112912141765566
],
[
1.049652884519818,
0.2237020033902159,
4.166110035918444
],
[
1.5753539428113705,
0.11196433079765113,
-0.072291003648433
],
[
1.8518063554772568,
4.095612493095162,
1.024958561276162
],
[
2.8933494066268293,
2.45115416752873,
5.158880376982294
],
[
1.014570915566089,
4.23311204082754,
4.026868439869504
],
[
1.7947698385779476,
0.5577769076274769,
0.7985785751184074
],
[
1.9692895168509699,
3.2037944388354362,
1.491253452538578
],
[
0.8428668224174023,
1.7176351682043072,
3.3453687210341094
]
] |
[
[
2.9968955055772204,
0,
-0.7550688735805609
],
[
-0.18084993947004346,
4.822515001837064,
-0.7177999116975384
],
[
0,
0,
6.324927439999999
]
] |
[
23,
23,
1,
1,
1,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.96272
| 1.5387
| 0
| 8
| 8
|
[
"H",
"O",
"V"
] |
mp-867231
|
mp-867231
|
TbI3
|
# generated using pymatgen
data_TbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37454531
_cell_length_b 11.37454531
_cell_length_c 4.01455200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbI3
_chemical_formula_sum 'Tb2 I6'
_cell_volume 449.81696107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.75000000 1
Tb Tb1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.21500100 0.43000200 0.25000000 1
I I3 1 0.56999800 0.78499900 0.25000000 1
I I4 1 0.21500100 0.78499900 0.25000000 1
I I5 1 0.78499900 0.56999800 0.75000000 1
I I6 1 0.43000200 0.21500100 0.75000000 1
I I7 1 0.78499900 0.21500100 0.75000000 1
|
# generated using pymatgen
data_TbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37454531
_cell_length_b 11.37454531
_cell_length_c 4.01455200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbI3
_chemical_formula_sum 'Tb2 I6'
_cell_volume 449.81694268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.75000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.25000000 1.0
I I2 1 0.21500100 0.43000200 0.25000000 1.0
I I3 1 0.56999800 0.78499900 0.25000000 1.0
I I4 1 0.21500100 0.78499900 0.25000000 1.0
I I5 1 0.78499900 0.56999800 0.75000000 1.0
I I6 1 0.43000200 0.21500100 0.75000000 1.0
I I7 1 0.78499900 0.21500100 0.75000000 1.0
|
[
[
1.003638000000002,
6.567097060674024,
-4.57323678248551e-7
],
[
3.0109140000000014,
3.2835485303370127,
5.68727242633816
],
[
3.010914000000003,
7.732746938298074,
-2.0189652692049793
],
[
3.010914000000002,
4.235797305425928,
-2.94975144478378e-7
],
[
3.010914000000003,
7.732746938298074,
2.0189641922090904
],
[
1.003638000000001,
2.1178986527129653,
7.7062372382194635
],
[
1.0036380000000023,
5.6148482855851105,
5.687272263989627
],
[
1.0036380000000005,
2.117898652712966,
3.668307776805393
]
] |
[
[
4.014552,
0,
2.4582041284053024e-16
],
[
3.771387337396762e-15,
9.850645591011038,
-5.687273340985517
],
[
0,
0,
11.37454531
]
] |
[
65,
65,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.662203
| 2.0967
| 0
| 194
| 194
|
[
"Tb",
"I"
] |
mp-541368
|
mp-541368
|
Tl4V2O7
|
# generated using pymatgen
data_Tl4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09411217
_cell_length_b 6.09411217
_cell_length_c 7.93614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4V2O7
_chemical_formula_sum 'Tl4 V2 O7'
_cell_volume 255.24717307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66666700 0.33333300 0.92471700 1
Tl Tl1 1 0.33333300 0.66666700 0.07528300 1
Tl Tl2 1 0.66666700 0.33333300 0.40841100 1
Tl Tl3 1 0.33333300 0.66666700 0.59158900 1
V V4 1 0.00000000 0.00000000 0.73073600 1
V V5 1 0.00000000 0.00000000 0.26926400 1
O O6 1 0.84493100 0.15506900 0.20017800 1
O O7 1 0.84493100 0.68986300 0.20017800 1
O O8 1 0.31013700 0.15506900 0.20017800 1
O O9 1 0.68986300 0.84493100 0.79982200 1
O O10 1 0.15506900 0.31013700 0.79982200 1
O O11 1 0.15506900 0.84493100 0.79982200 1
O O12 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Tl4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09411217
_cell_length_b 6.09411217
_cell_length_c 7.93614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4V2O7
_chemical_formula_sum 'Tl4 V2 O7'
_cell_volume 255.24717791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66666667 0.33333333 0.92471700 1.0
Tl Tl1 1 0.33333333 0.66666667 0.07528300 1.0
Tl Tl2 1 0.66666667 0.33333333 0.40841100 1.0
Tl Tl3 1 0.33333333 0.66666667 0.59158900 1.0
V V4 1 0.00000000 0.00000000 0.73073600 1.0
V V5 1 0.00000000 0.00000000 0.26926400 1.0
O O6 1 0.84493100 0.15506900 0.20017800 1.0
O O7 1 0.84493100 0.68986200 0.20017800 1.0
O O8 1 0.31013800 0.15506900 0.20017800 1.0
O O9 1 0.68986200 0.84493100 0.79982200 1.0
O O10 1 0.15506900 0.31013800 0.79982200 1.0
O O11 1 0.15506900 0.84493100 0.79982200 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
7.471143704758228e-16,
3.5184373342617814,
0.5974565781860007
],
[
3.0470560007170873,
1.7592186671308907,
7.338685421814001
],
[
7.471143704758228e-16,
3.5184373342617814,
4.6949343096380005
],
[
3.0470560007170873,
1.7592186671308907,
3.241207690362001
],
[
0,
0,
2.1369173394879994
],
[
0,
0,
5.799224660512
],
[
1.466719814350659e-15,
1.6368016769599203,
6.3475009667240005
],
[
-1.6295472668474933,
4.4592604405687135,
6.347500966724001
],
[
1.629547266847493,
4.459260440568714,
6.347500966724002
],
[
1.4175087338695938,
0.8183955608239585,
1.5886410332760004
],
[
4.6766032675645794,
0.8183955608239589,
1.5886410332760013
],
[
3.0470560007170855,
3.6408543244327523,
1.5886410332760015
],
[
0,
0,
3.968071
]
] |
[
[
6.094112001434173,
0,
1.7263214295374342e-15
],
[
-3.0470560007170873,
5.277656001392673,
3.731567481317715e-16
],
[
0,
0,
7.936142
]
] |
[
81,
81,
81,
81,
23,
23,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.825563
| 2.6163
| 0
| 164
| 164
|
[
"O",
"Tl",
"V"
] |
mp-1217215
|
mp-1217215
|
Ti4MnS8
|
# generated using pymatgen
data_Ti4MnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44282843
_cell_length_b 3.44282843
_cell_length_c 23.68238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000817
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4MnS8
_chemical_formula_sum 'Ti4 Mn1 S8'
_cell_volume 243.10100617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.62673000 1
Ti Ti1 1 0.00000000 0.00000000 0.37327000 1
Ti Ti2 1 0.00000000 0.00000000 0.12495300 1
Ti Ti3 1 0.00000000 0.00000000 0.87504700 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
S S5 1 0.33333300 0.66666700 0.56147500 1
S S6 1 0.33333300 0.66666700 0.31533100 1
S S7 1 0.33333300 0.66666700 0.06524300 1
S S8 1 0.33333300 0.66666700 0.81513400 1
S S9 1 0.66666700 0.33333300 0.43852500 1
S S10 1 0.66666700 0.33333300 0.18486600 1
S S11 1 0.66666700 0.33333300 0.93475700 1
S S12 1 0.66666700 0.33333300 0.68466900 1
|
# generated using pymatgen
data_Ti4MnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44282843
_cell_length_b 3.44282843
_cell_length_c 23.68238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4MnS8
_chemical_formula_sum 'Ti4 Mn1 S8'
_cell_volume 243.10102686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.62673000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.37327000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.12495300 1.0
Ti Ti3 1 0.00000000 0.00000000 0.87504700 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
S S5 1 0.33333333 0.66666667 0.56147500 1.0
S S6 1 0.33333333 0.66666667 0.31533100 1.0
S S7 1 0.33333333 0.66666667 0.06524300 1.0
S S8 1 0.33333333 0.66666667 0.81513400 1.0
S S9 1 0.66666667 0.33333333 0.43852500 1.0
S S10 1 0.66666667 0.33333333 0.18486600 1.0
S S11 1 0.66666667 0.33333333 0.93475700 1.0
S S12 1 0.66666667 0.33333333 0.68466900 1.0
|
[
[
0,
0,
8.839923102410001
],
[
0,
0,
14.84245989759
],
[
0,
0,
20.723198197001
],
[
0,
0,
2.9591848029990024
],
[
0,
0,
11.8411915
],
[
1.721414002423403,
0.9938590013274804,
10.385317005075002
],
[
1.721414002423403,
0.9938590013274804,
16.214593486227002
],
[
1.721414002423403,
0.9938590013274804,
22.137273285931002
],
[
1.721414002423403,
0.9938590013274804,
4.378067415678
],
[
2.4266411084821173e-16,
1.987718002654961,
13.297065994925
],
[
2.4266411084821173e-16,
1.987718002654961,
19.304315584322
],
[
2.4266411084821173e-16,
1.987718002654961,
1.545109714068999
],
[
2.4266411084821173e-16,
1.987718002654961,
7.467789513773004
]
] |
[
[
3.442828004846806,
0,
9.752737989685684e-16
],
[
-1.7214140024234028,
2.981577003982441,
2.108124408406504e-16
],
[
0,
0,
23.682383
]
] |
[
22,
22,
22,
22,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.50005
| 0
| 0.028315
| 164
| 164
|
[
"Mn",
"S",
"Ti"
] |
mp-1018675
|
mp-1018675
|
DyS2
|
# generated using pymatgen
data_DyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85690300
_cell_length_b 3.85690300
_cell_length_c 7.98132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyS2
_chemical_formula_sum 'Dy2 S4'
_cell_volume 118.72774280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.72582800 1
Dy Dy1 1 0.50000000 0.00000000 0.27417200 1
S S2 1 0.00000000 0.50000000 0.36847700 1
S S3 1 0.50000000 0.00000000 0.63152300 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_DyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85690300
_cell_length_b 3.85690300
_cell_length_c 7.98132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyS2
_chemical_formula_sum 'Dy2 S4'
_cell_volume 118.72774280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.72582800 1.0
Dy Dy1 1 0.50000000 0.00000000 0.27417200 1.0
S S2 1 0.00000000 0.50000000 0.36847700 1.0
S S3 1 0.50000000 0.00000000 0.63152300 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.180835978392956e-16,
1.9284515,
5.793066258788
],
[
1.9284515,
0,
2.1882547412120004
],
[
-1.180835978392956e-16,
1.9284515,
2.9409332181170003
],
[
1.9284515,
0,
5.040387781883
],
[
0,
0,
0
],
[
1.9284514999999998,
1.9284515,
2.361671956785912e-16
]
] |
[
[
3.856903,
0,
2.361671956785912e-16
],
[
-2.361671956785912e-16,
3.856903,
2.361671956785912e-16
],
[
0,
0,
7.981321
]
] |
[
66,
66,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.995764
| 0
| 0
| 129
| 129
|
[
"Dy",
"S"
] |
mp-4065
|
mp-4065
|
Dy(SiIr)2
|
# generated using pymatgen
data_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76286742
_cell_length_b 5.76286742
_cell_length_c 5.76286742
_cell_angle_alpha 138.49449856
_cell_angle_beta 138.49449856
_cell_angle_gamma 60.14648902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiIr)2
_chemical_formula_sum 'Dy1 Si2 Ir2'
_cell_volume 83.17942031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62122300 0.62122300 0.00000000 1
Si Si2 1 0.37877700 0.37877700 0.00000000 1
Ir Ir3 1 0.75000000 0.25000000 0.50000000 1
Ir Ir4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08398200
_cell_length_b 4.08398200
_cell_length_c 9.97420401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiIr)2
_chemical_formula_sum 'Dy2 Si4 Ir4'
_cell_volume 166.35884105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87877700 1.0
Si Si3 1 0.00000000 0.00000000 0.62122300 1.0
Si Si4 1 0.00000000 0.00000000 0.37877700 1.0
Si Si5 1 0.50000000 0.50000000 0.12122300 1.0
Ir Ir6 1 0.50000000 0.00000000 0.75000000 1.0
Ir Ir7 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.25000000 1.0
Ir Ir9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.031814626964383,
2.347872232802785,
-0.40076140517543657
],
[
1.2388540813165128,
1.4315632240344296,
3.2694256812403983
],
[
2.727170125850888,
0.9448588642093035,
1.4343321380378302
],
[
0.5434985824300083,
2.8345765926279105,
1.4343321380271312
]
] |
[
[
3.819005897561328,
0,
-1.4471015719568203
],
[
-0.5483371892804316,
3.779435456837214,
-1.4471015719782183
],
[
0,
0,
5.76286742
]
] |
[
66,
14,
14,
77,
77
] |
[
1,
1,
1
] | -1.092873
| 0
| 0
| 139
| 139
|
[
"Dy",
"Si",
"Ir"
] |
mp-1219589
|
mp-1219589
|
RbCrNiF6
|
# generated using pymatgen
data_RbCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36995976
_cell_length_b 7.36995976
_cell_length_c 7.36995976
_cell_angle_alpha 120.44287446
_cell_angle_beta 120.16549906
_cell_angle_gamma 89.47410503
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrNiF6
_chemical_formula_sum 'Rb2 Cr2 Ni2 F12'
_cell_volume 281.74480161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.37017100 0.12017100 0.25000000 1
Rb Rb1 1 0.62982900 0.87982900 0.75000000 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.31677500 0.56677500 0.75000000 1
F F7 1 0.92536800 0.17536800 0.75000000 1
F F8 1 0.32931300 0.18581900 0.75982400 1
F F9 1 0.92599500 0.56948900 0.74017600 1
F F10 1 0.32931300 0.56948900 0.14349400 1
F F11 1 0.92599500 0.18581900 0.35650600 1
F F12 1 0.68322500 0.43322500 0.25000000 1
F F13 1 0.07463200 0.82463200 0.25000000 1
F F14 1 0.67068700 0.81418100 0.24017600 1
F F15 1 0.07400500 0.43051100 0.25982400 1
F F16 1 0.67068700 0.43051100 0.85650600 1
F F17 1 0.07400500 0.81418100 0.64349400 1
|
# generated using pymatgen
data_RbCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32057000
_cell_length_b 7.35151600
_cell_length_c 10.47042000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrNiF6
_chemical_formula_sum 'Rb4 Cr4 Ni4 F24'
_cell_volume 563.48960268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.75000000 0.37982900 1.0
Rb Rb1 1 0.00000000 0.75000000 0.12017100 1.0
Rb Rb2 1 0.00000000 0.25000000 0.87982900 1.0
Rb Rb3 1 0.50000000 0.25000000 0.62017100 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
F F12 1 0.00000000 0.75000000 0.43322500 1.0
F F13 1 0.50000000 0.25000000 0.32463200 1.0
F F14 1 0.69183500 0.45165900 0.12234600 1.0
F F15 1 0.30816500 0.04834100 0.12234600 1.0
F F16 1 0.30816500 0.45165900 0.12234600 1.0
F F17 1 0.69183500 0.04834100 0.12234600 1.0
F F18 1 0.50000000 0.75000000 0.06677500 1.0
F F19 1 0.00000000 0.25000000 0.17536800 1.0
F F20 1 0.80816500 0.04834100 0.37765400 1.0
F F21 1 0.19183500 0.45165900 0.37765400 1.0
F F22 1 0.19183500 0.04834100 0.37765400 1.0
F F23 1 0.80816500 0.45165900 0.37765400 1.0
F F24 1 0.50000000 0.25000000 0.93322500 1.0
F F25 1 0.00000000 0.75000000 0.82463200 1.0
F F26 1 0.19183500 0.95165900 0.62234600 1.0
F F27 1 0.80816500 0.54834100 0.62234600 1.0
F F28 1 0.80816500 0.95165900 0.62234600 1.0
F F29 1 0.19183500 0.54834100 0.62234600 1.0
F F30 1 0.00000000 0.25000000 0.56677500 1.0
F F31 1 0.50000000 0.75000000 0.67536800 1.0
F F32 1 0.30816500 0.54834100 0.87765400 1.0
F F33 1 0.69183500 0.95165900 0.87765400 1.0
F F34 1 0.69183500 0.54834100 0.87765400 1.0
F F35 1 0.30816500 0.95165900 0.87765400 1.0
|
[
[
4.268939722249348,
3.7894237685677306,
0.09050035645743107
],
[
-0.01307805896966042,
2.2271676690569744,
-0.02285540286466021
],
[
3.1769492534551316,
1.884944436935258e-16,
-1.817877805399981
],
[
2.1279308316398446,
3.0082957188123527,
-3.6511574032036154
],
[
5.563557156439027e-16,
7.883500805158215e-17,
3.6849798799999998
],
[
3.176949253455131,
1.0965943564194363e-16,
1.8671020746000198
],
[
1.3192364581666982,
4.1106856849711395,
2.305516503144411
],
[
5.083047347836588,
0.4490302521728065,
1.5132464868848856
],
[
1.328297163564384,
4.0352496615262,
-2.220976177391433
],
[
5.017958223641823,
0.44525784934141693,
-1.42813665863372
],
[
3.7660974037106443,
4.035249661526201,
-3.6159065325870556
],
[
2.580157983495564,
0.44525784934141693,
-0.0332063034380992
],
[
2.9366252051129895,
1.9059057526535663,
-2.2378715495516412
],
[
-0.8271856845568999,
5.567561185451898,
-1.4456015332921137
],
[
2.927564499715303,
1.9813417760985044,
2.2886211309842026
],
[
-0.7620965603621371,
5.571333588283289,
1.4957816122264904
],
[
0.4897642595690419,
1.9813417760985044,
3.6835514861798253
],
[
1.6757036797841234,
5.571333588283289,
0.10085125703086939
]
] |
[
[
6.353898506910263,
0,
-3.6357556107999613
],
[
-2.0980368436305765,
6.016591437624705,
-3.6665591956072676
],
[
0,
0,
7.36995976
]
] |
[
37,
37,
24,
24,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.852113
| 3.228
| 0
| 74
| 74
|
[
"Cr",
"F",
"Ni",
"Rb"
] |
mp-1215315
|
mp-1215315
|
ZrMnNi
|
# generated using pymatgen
data_ZrMnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00388580
_cell_length_b 5.00388580
_cell_length_c 8.05499900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.81099968
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnNi
_chemical_formula_sum 'Zr4 Mn4 Ni4'
_cell_volume 171.39283374
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33511200 0.66488800 0.18805300 1
Zr Zr1 1 0.66414200 0.33585800 0.31053200 1
Zr Zr2 1 0.66414200 0.33585800 0.68946800 1
Zr Zr3 1 0.33511200 0.66488800 0.81194700 1
Mn Mn4 1 0.00448100 0.99551900 0.24444700 1
Mn Mn5 1 0.00448100 0.99551900 0.75555300 1
Mn Mn6 1 0.82776700 0.66658400 0.00000000 1
Mn Mn7 1 0.33341600 0.17223300 0.00000000 1
Ni Ni8 1 0.82852300 0.17147700 0.00000000 1
Ni Ni9 1 0.16762600 0.33188400 0.50000000 1
Ni Ni10 1 0.66811600 0.83237400 0.50000000 1
Ni Ni11 1 0.16565200 0.83434800 0.50000000 1
|
# generated using pymatgen
data_ZrMnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86629400
_cell_length_b 8.74498000
_cell_length_c 8.05499900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnNi
_chemical_formula_sum 'Zr8 Mn8 Ni8'
_cell_volume 342.78566713
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.16488800 0.81194700 1.0
Zr Zr1 1 0.00000000 0.33585800 0.68946800 1.0
Zr Zr2 1 0.00000000 0.33585800 0.31053200 1.0
Zr Zr3 1 0.50000000 0.16488800 0.18805300 1.0
Zr Zr4 1 0.00000000 0.66488800 0.81194700 1.0
Zr Zr5 1 0.50000000 0.83585800 0.68946800 1.0
Zr Zr6 1 0.50000000 0.83585800 0.31053200 1.0
Zr Zr7 1 0.00000000 0.66488800 0.18805300 1.0
Mn Mn8 1 0.50000000 0.49551900 0.75555300 1.0
Mn Mn9 1 0.50000000 0.49551900 0.24444700 1.0
Mn Mn10 1 0.75282450 0.41940850 0.00000000 1.0
Mn Mn11 1 0.24717550 0.41940850 0.00000000 1.0
Mn Mn12 1 0.00000000 0.99551900 0.75555300 1.0
Mn Mn13 1 0.00000000 0.99551900 0.24444700 1.0
Mn Mn14 1 0.25282450 0.91940850 0.00000000 1.0
Mn Mn15 1 0.74717550 0.91940850 0.00000000 1.0
Ni Ni16 1 0.00000000 0.17147700 0.00000000 1.0
Ni Ni17 1 0.75024500 0.08212900 0.50000000 1.0
Ni Ni18 1 0.24975500 0.08212900 0.50000000 1.0
Ni Ni19 1 0.50000000 0.33434800 0.50000000 1.0
Ni Ni20 1 0.50000000 0.67147700 0.00000000 1.0
Ni Ni21 1 0.25024500 0.58212900 0.50000000 1.0
Ni Ni22 1 0.74975500 0.58212900 0.50000000 1.0
Ni Ni23 1 0.00000000 0.83434800 0.50000000 1.0
|
[
[
2.4331469986509577,
1.4419422615724322,
6.540232273053001
],
[
2.0983465739844525e-16,
2.9370714914802405,
5.553664050532001
],
[
2.0983465739844525e-16,
2.9370714914802405,
2.501334949468001
],
[
2.4331469986509577,
1.4419422615724322,
1.5147667269470013
],
[
2.433146998650957,
4.333303742613834,
6.085978659447003
],
[
2.433146998650957,
4.333303742613834,
1.9690203405530016
],
[
-1.2028286519300988,
3.6677189426319767,
8.054999
],
[
1.2028286519300997,
3.6677189426319767,
8.054999000000002
],
[
6.111233060176607e-16,
1.4995629347657553,
8.054999
],
[
3.6509127400057757,
0.7182164620874915,
4.027499500000001
],
[
1.2153812572961404,
0.7182164620874908,
4.027499500000001
],
[
2.433146998650957,
2.9238665716863537,
4.027499500000002
]
] |
[
[
4.8662939973019155,
0,
1.3785088964552437e-15
],
[
-2.433146998650958,
4.372489997975693,
3.0639963641344466e-16
],
[
0,
0,
8.054999
]
] |
[
40,
40,
40,
40,
25,
25,
25,
25,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.279756
| 0
| 0.042726
| 38
| 38
|
[
"Mn",
"Ni",
"Zr"
] |
mp-1280642
|
mp-1280642
|
Na2V2O5
|
# generated using pymatgen
data_Na2V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41109044
_cell_length_b 5.57535914
_cell_length_c 8.24430905
_cell_angle_alpha 109.76963531
_cell_angle_beta 109.07375496
_cell_angle_gamma 90.02141942
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2V2O5
_chemical_formula_sum 'Na4 V4 O10'
_cell_volume 219.48427032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.60713700 0.13555100 0.21514500 1
Na Na1 1 0.39267000 0.86300900 0.78462900 1
Na Na2 1 0.10710600 0.57984000 0.21512800 1
Na Na3 1 0.89278700 0.42154700 0.78466900 1
V V4 1 0.01153900 0.00148900 0.00025000 1
V V5 1 0.51134200 0.49877200 0.00028000 1
V V6 1 0.20817100 0.18040900 0.50001200 1
V V7 1 0.70845900 0.81950300 0.50027400 1
O O8 1 0.24021600 0.22398400 0.97712400 1
O O9 1 0.28743400 0.74413700 0.02270700 1
O O10 1 0.73952800 0.25271100 0.97675800 1
O O11 1 0.78793100 0.77840500 0.02217100 1
O O12 1 0.16746900 0.20318000 0.28352700 1
O O13 1 0.88489800 0.79826300 0.71710100 1
O O14 1 0.66824900 0.58247000 0.28311100 1
O O15 1 0.38445200 0.41699500 0.71744900 1
O O16 1 0.86398100 0.12010900 0.49941500 1
O O17 1 0.36463400 0.87962700 0.50025100 1
|
# generated using pymatgen
data_Na2V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.51678161
_cell_length_b 5.57535914
_cell_length_c 5.41109044
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.32753388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2V2O5
_chemical_formula_sum 'Na8 V8 O20'
_cell_volume 438.96858596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.85770400 0.27784700 0.60713700 1.0
Na Na1 1 0.14244600 0.72056300 0.39267000 1.0
Na Na2 1 0.85770400 0.72215300 0.10713700 1.0
Na Na3 1 0.14244600 0.27943700 0.89267000 1.0
Na Na4 1 0.35770400 0.77784700 0.60713700 1.0
Na Na5 1 0.64244600 0.22056300 0.39267000 1.0
Na Na6 1 0.35770400 0.22215300 0.10713700 1.0
Na Na7 1 0.64244600 0.77943700 0.89267000 1.0
V V8 1 0.75025650 0.25123250 0.01153900 1.0
V V9 1 0.75025650 0.74876750 0.51153900 1.0
V V10 1 0.00013750 0.18027150 0.20817100 1.0
V V11 1 0.00013750 0.81972850 0.70817100 1.0
V V12 1 0.25025650 0.75123250 0.01153900 1.0
V V13 1 0.25025650 0.24876750 0.51153900 1.0
V V14 1 0.50013750 0.68027150 0.20817100 1.0
V V15 1 0.50013750 0.31972850 0.70817100 1.0
O O16 1 0.23869350 0.98529050 0.24021600 1.0
O O17 1 0.76148500 0.98265200 0.28743400 1.0
O O18 1 0.23869350 0.01470950 0.74021600 1.0
O O19 1 0.76148500 0.01734800 0.78743400 1.0
O O20 1 0.89189500 0.31128500 0.16746900 1.0
O O21 1 0.10868200 0.68958100 0.88489800 1.0
O O22 1 0.89189500 0.68871500 0.66746900 1.0
O O23 1 0.10868200 0.31041900 0.38489800 1.0
O O24 1 0.99983900 0.12027000 0.86398100 1.0
O O25 1 0.99983900 0.87973000 0.36398100 1.0
O O26 1 0.73869350 0.48529050 0.24021600 1.0
O O27 1 0.26148500 0.48265200 0.28743400 1.0
O O28 1 0.73869350 0.51470950 0.74021600 1.0
O O29 1 0.26148500 0.51734800 0.78743400 1.0
O O30 1 0.39189500 0.81128500 0.16746900 1.0
O O31 1 0.60868200 0.18958100 0.88489800 1.0
O O32 1 0.39189500 0.18871500 0.66746900 1.0
O O33 1 0.60868200 0.81041900 0.38489800 1.0
O O34 1 0.49983900 0.62027000 0.86398100 1.0
O O35 1 0.49983900 0.37973000 0.36398100 1.0
|
[
[
3.0528493730167567,
0.4144215944823907,
7.694626942633065
],
[
1.4087697946683684,
4.7985932345008555,
4.207425285501951
],
[
0.13468405868426614,
3.307750155985742,
7.857185484729084
],
[
4.329197756780056,
1.890665103294654,
4.039544458895518
],
[
-0.5902922211602788,
5.200242808840204,
10.144510190623675
],
[
2.288714584431593,
2.611198645697853,
10.091588464446854
],
[
0.8567072576048932,
1.664074991348036,
5.092550059527762
],
[
3.1801326024948535,
3.5445662147570385,
6.656495062478747
],
[
0.7387258682801697,
3.9213694457932484,
2.0331985405965534
],
[
1.2886940709985117,
1.4504287204432447,
9.090258166650843
],
[
3.3108700316234105,
3.7698911000853284,
2.8650434599094523
],
[
3.8706104635555567,
1.2692149458576585,
9.914837794375117
],
[
0.804118563690185,
0.41834223499103756,
6.354218289811418
],
[
3.9275850978401947,
4.784108212063862,
5.629988068366689
],
[
2.9616013285783573,
3.648023222601412,
8.413014595289583
],
[
1.7705685456818918,
1.5643720098074254,
3.5759433340439575
],
[
4.171377087250861,
1.9749302374140982,
6.370622285109593
],
[
1.4610859808373537,
3.231399196598228,
5.934834900993038
]
] |
[
[
5.1134976442658235,
0,
1.7697574952369206
],
[
-0.6501023472857492,
5.206693902585507,
1.8847639329141446
],
[
0,
0,
8.243721178779568
]
] |
[
11,
11,
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.336294
| 0.8701
| 0.054698
| 9
| 9
|
[
"Na",
"O",
"V"
] |
mp-1177520
|
mp-1177520
|
Li3SbS3
|
# generated using pymatgen
data_Li3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35229019
_cell_length_b 6.35229019
_cell_length_c 6.35229103
_cell_angle_alpha 115.14668853
_cell_angle_beta 115.14668853
_cell_angle_gamma 115.14669175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SbS3
_chemical_formula_sum 'Li3 Sb1 S3'
_cell_volume 141.51878854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.54949600 0.98541600 0.54949600 1
Li Li1 1 0.54949600 0.54949600 0.98541600 1
Li Li2 1 0.98541600 0.54949600 0.54949600 1
Sb Sb3 1 0.13373600 0.13373600 0.13373600 1
S S4 1 0.97760900 0.62655800 0.97760900 1
S S5 1 0.97760900 0.97760900 0.62655800 1
S S6 1 0.62655800 0.97760900 0.97760900 1
|
# generated using pymatgen
data_Li3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72366425
_cell_length_b 10.72366425
_cell_length_c 4.26302914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SbS3
_chemical_formula_sum 'Li9 Sb3 S9'
_cell_volume 424.55635805
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.18802667 0.81197333 0.36146933 1.0
Li Li1 1 0.85469333 0.70938667 0.69480267 1.0
Li Li2 1 0.62394667 0.81197333 0.36146933 1.0
Li Li3 1 0.85469333 0.14530667 0.69480267 1.0
Li Li4 1 0.52136000 0.04272000 0.02813600 1.0
Li Li5 1 0.29061333 0.14530667 0.69480267 1.0
Li Li6 1 0.52136000 0.47864000 0.02813600 1.0
Li Li7 1 0.18802667 0.37605333 0.36146933 1.0
Li Li8 1 0.95728000 0.47864000 0.02813600 1.0
Sb Sb9 1 0.00000000 0.00000000 0.13373600 1.0
Sb Sb10 1 0.66666667 0.33333333 0.46706933 1.0
Sb Sb11 1 0.33333333 0.66666667 0.80040267 1.0
S S12 1 0.11701700 0.88298300 0.86059200 1.0
S S13 1 0.78368367 0.56736733 0.19392533 1.0
S S14 1 0.76596600 0.88298300 0.86059200 1.0
S S15 1 0.78368367 0.21631633 0.19392533 1.0
S S16 1 0.45035033 0.90070067 0.52725867 1.0
S S17 1 0.43263267 0.21631633 0.19392533 1.0
S S18 1 0.45035033 0.54964967 0.52725867 1.0
S S19 1 0.11701700 0.23403400 0.86059200 1.0
S S20 1 0.09929933 0.54964967 0.52725867 1.0
|
[
[
0.9662198039021489,
2.337329916706686,
-1.6063085803887658
],
[
-1.111277741541214,
3.02450233853897,
2.0466568560247325
],
[
1.8718420541831216,
3.924983497214249e-16,
2.339471399399205
],
[
3.59932294768723,
7.124057831878603e-17,
-0.8261045887174912
],
[
-1.2551547381268895,
3.4795556802094136,
-1.773077058389671
],
[
0.82234259306136,
1.8822765750362431,
0.9262476923294337
],
[
0.09303450232453978,
6.578130943334422e-16,
4.100959398078085
]
] |
[
[
4.154995414431663,
0,
-0.9536406784969608
],
[
-2.077496444946258,
5.361832255245655,
-2.6993247388584396
],
[
0,
0,
6.352290190000001
]
] |
[
3,
3,
3,
51,
16,
16,
16
] |
[
1,
1,
1
] | -1.136589
| 2.7452
| 0.035224
| 160
| 160
|
[
"Li",
"S",
"Sb"
] |
mp-1215328
|
mp-1215328
|
ZrTi2(PbO3)3
|
# generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83028678
_cell_length_b 5.83028678
_cell_length_c 7.05404671
_cell_angle_alpha 89.37279408
_cell_angle_beta 89.37279408
_cell_angle_gamma 58.95713062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2(PbO3)3
_chemical_formula_sum 'Zr1 Ti2 Pb3 O9'
_cell_volume 205.42533864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.01778400 0.01778400 0.50947700 1
Ti Ti1 1 0.34724900 0.34724900 0.17410300 1
Ti Ti2 1 0.68251800 0.68251800 0.84117300 1
Pb Pb3 1 0.66042300 0.66042300 0.31728900 1
Pb Pb4 1 0.99010800 0.99010800 0.00330600 1
Pb Pb5 1 0.32954000 0.32954000 0.67064200 1
O O6 1 0.21005000 0.21005000 0.35471100 1
O O7 1 0.54346800 0.54346800 0.01864900 1
O O8 1 0.86634200 0.86634200 0.70271000 1
O O9 1 0.04097300 0.54230900 0.02135000 1
O O10 1 0.37742100 0.87705400 0.69018500 1
O O11 1 0.69052700 0.22024100 0.34143500 1
O O12 1 0.54230900 0.04097300 0.02135000 1
O O13 1 0.87705400 0.37742100 0.69018500 1
O O14 1 0.22024100 0.69052700 0.34143500 1
|
# generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15099400
_cell_length_b 5.73814400
_cell_length_c 7.05404671
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72048387
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2(PbO3)3
_chemical_formula_sum 'Zr2 Ti4 Pb6 O18'
_cell_volume 410.85067746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.51778400 0.50000000 0.49052300 1.0
Zr Zr1 1 0.01778400 0.00000000 0.49052300 1.0
Ti Ti2 1 0.84724900 0.50000000 0.82589700 1.0
Ti Ti3 1 0.68251800 0.00000000 0.15882700 1.0
Ti Ti4 1 0.34724900 0.00000000 0.82589700 1.0
Ti Ti5 1 0.18251800 0.50000000 0.15882700 1.0
Pb Pb6 1 0.66042300 0.00000000 0.68271100 1.0
Pb Pb7 1 0.99010800 0.00000000 0.99669400 1.0
Pb Pb8 1 0.82954000 0.50000000 0.32935800 1.0
Pb Pb9 1 0.16042300 0.50000000 0.68271100 1.0
Pb Pb10 1 0.49010800 0.50000000 0.99669400 1.0
Pb Pb11 1 0.32954000 0.00000000 0.32935800 1.0
O O12 1 0.71005000 0.50000000 0.64528900 1.0
O O13 1 0.54346800 0.00000000 0.98135100 1.0
O O14 1 0.86634200 0.00000000 0.29729000 1.0
O O15 1 0.79164100 0.75066800 0.97865000 1.0
O O16 1 0.62723750 0.24981650 0.30981500 1.0
O O17 1 0.95538400 0.26485700 0.65856500 1.0
O O18 1 0.79164100 0.24933200 0.97865000 1.0
O O19 1 0.62723750 0.75018350 0.30981500 1.0
O O20 1 0.95538400 0.73514300 0.65856500 1.0
O O21 1 0.21005000 0.00000000 0.64528900 1.0
O O22 1 0.04346800 0.50000000 0.98135100 1.0
O O23 1 0.36634200 0.50000000 0.29729000 1.0
O O24 1 0.29164100 0.25066800 0.97865000 1.0
O O25 1 0.12723750 0.74981650 0.30981500 1.0
O O26 1 0.45538400 0.76485700 0.65856500 1.0
O O27 1 0.29164100 0.74933200 0.97865000 1.0
O O28 1 0.12723750 0.25018350 0.30981500 1.0
O O29 1 0.45538400 0.23514300 0.65856500 1.0
|
[
[
2.8690719999994747,
4.8945847165673415,
3.532322810365647
],
[
2.869071999999475,
1.550451893011385,
1.2086330197673598
],
[
1.2876952682745909e-15,
3.2225030795022,
5.893149114711706
],
[
5.77540283075014e-16,
3.4467715594210646,
2.1948266246226686
],
[
6.353870989812674e-16,
0.10040569374778979,
0.022058028771325427
],
[
2.869071999999475,
1.7302016332640746,
4.708981880094132
],
[
2.869071999999475,
2.9430480087112434,
2.465137725330993
],
[
1.4797571695908631e-15,
4.63388719956186,
0.07327756783306397
],
[
1.9083330944341132e-15,
1.3566542878024743,
4.939888586635226
],
[
4.307441080191212,
2.11488373873794,
0.12400822208387074
],
[
1.4334830505757392,
3.7836107375313834,
4.821016512722582
],
[
1.5197876054077226,
0.45286094139217375,
2.402803495356599
],
[
1.4307029198077397,
2.11488373873794,
0.12400822208387058
],
[
-1.4334830505757372,
3.783610737531382,
4.821016512722582
],
[
4.218356394591229,
0.45286094139217375,
2.402803495356599
]
] |
[
[
5.73814399999895,
0,
3.5135998413226524e-16
],
[
-2.869071999999475,
5.075095721178208,
-0.0638217575785774
],
[
0,
0,
7.05404671
]
] |
[
40,
22,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.749264
| 2.6863
| 0.02973
| 8
| 8
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
mp-551613
|
mp-551613
|
Ba2CuWO6
|
# generated using pymatgen
data_Ba2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98144706
_cell_length_b 5.98144706
_cell_length_c 5.98144706
_cell_angle_alpha 123.87323353
_cell_angle_beta 123.87323353
_cell_angle_gamma 83.41283645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuWO6
_chemical_formula_sum 'Ba2 Cu1 W1 O6'
_cell_volume 141.43892257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.74690600 0.25309400 0.00000000 1
O O5 1 0.74690600 0.74690600 0.49381300 1
O O6 1 0.28179100 0.28179100 0.00000000 1
O O7 1 0.25309400 0.74690600 0.00000000 1
O O8 1 0.71820900 0.71820900 0.00000000 1
O O9 1 0.25309400 0.25309400 0.50618700 1
|
# generated using pymatgen
data_Ba2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62792000
_cell_length_b 5.62792000
_cell_length_c 8.93106201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuWO6
_chemical_formula_sum 'Ba4 Cu2 W2 O12'
_cell_volume 282.87784576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.50000000 0.50000000 0.00000000 1.0
W W7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.74690600 0.25309400 0.00000000 1.0
O O9 1 0.24690600 0.24690600 0.50000000 1.0
O O10 1 0.00000000 0.00000000 0.71820900 1.0
O O11 1 0.25309400 0.74690600 0.00000000 1.0
O O12 1 0.50000000 0.50000000 0.78179100 1.0
O O13 1 0.25309400 0.25309400 0.00000000 1.0
O O14 1 0.24690600 0.75309400 0.50000000 1.0
O O15 1 0.74690600 0.74690600 0.00000000 1.0
O O16 1 0.50000000 0.50000000 0.21820900 1.0
O O17 1 0.75309400 0.24690600 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.28179100 1.0
O O19 1 0.75309400 0.75309400 0.50000000 1.0
|
[
[
3.3717902739080166,
1.1903526327953302,
0.3430796354925212
],
[
0.18290579461008877,
3.57105789838599,
0.3430796358142105
],
[
0,
0,
0
],
[
1.7773480342590529,
2.38070526559066,
-2.647643894346634
],
[
2.6550238217525837,
3.5563260942025146,
-3.955082221101734
],
[
3.3520588682865657,
1.2050796755682738,
3.3337998316913455
],
[
1.0016813598437857,
1.3417226349921154,
1.8788714557052553
],
[
0.8996722467655212,
1.2050844369788054,
-1.340205567591534
],
[
2.5530147086743202,
3.4196878961892048,
-1.1927121843985233
],
[
0.20263720023153922,
3.556330855613046,
-2.6476405603846147
]
] |
[
[
4.966232513556981,
0,
-2.6476438946683234
],
[
-1.4115364450388752,
4.76141053118132,
-2.6476438940249447
],
[
0,
0,
5.98144706
]
] |
[
56,
56,
29,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.444454
| 0
| 0.039894
| 139
| 139
|
[
"Ba",
"Cu",
"O",
"W"
] |
mp-1218293
|
mp-1218293
|
SrEuSi4
|
# generated using pymatgen
data_SrEuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61500506
_cell_length_b 7.61500506
_cell_length_c 7.61500506
_cell_angle_alpha 146.63416646
_cell_angle_beta 146.63416646
_cell_angle_gamma 47.90576557
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuSi4
_chemical_formula_sum 'Sr1 Eu1 Si4'
_cell_volume 133.03015416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.66708300 0.16708300 0.50000000 1
Si Si3 1 0.58514600 0.58514600 0.00000000 1
Si Si4 1 0.83291700 0.33291700 0.50000000 1
Si Si5 1 0.41485400 0.41485400 0.00000000 1
|
# generated using pymatgen
data_SrEuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37215400
_cell_length_b 4.37215400
_cell_length_c 13.91839600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuSi4
_chemical_formula_sum 'Sr2 Eu2 Si8'
_cell_volume 266.06030805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.25000000 1.0
Si Si4 1 0.50000000 0.00000000 0.83291700 1.0
Si Si5 1 0.50000000 0.50000000 0.91485400 1.0
Si Si6 1 0.50000000 0.00000000 0.66708300 1.0
Si Si7 1 0.00000000 0.00000000 0.58514600 1.0
Si Si8 1 0.00000000 0.50000000 0.33291700 1.0
Si Si9 1 0.00000000 0.00000000 0.41485400 1.0
Si Si10 1 0.00000000 0.50000000 0.16708300 1.0
Si Si11 1 0.50000000 0.50000000 0.08514600 1.0
|
[
[
0,
0,
0
],
[
0.7649172900929623,
3.128396927796321,
2.552366752844141
],
[
2.7309764778489454,
0.6969359251826569,
1.4976841901070885
],
[
2.230559561932929,
2.440758598283075,
-0.17210091729655783
],
[
3.363130870758725,
1.388662026681557,
3.6070493153939096
],
[
1.581411402463869,
1.7304373054453532,
5.2768344228911985
]
] |
[
[
4.188121866409272,
0,
-1.2551357772963212
],
[
-0.37615090201247436,
4.171195903728428,
-1.2551357771090383
],
[
0,
0,
7.61500506
]
] |
[
38,
63,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.381043
| 0
| 0.008106
| 119
| 119
|
[
"Eu",
"Si",
"Sr"
] |
mp-1185972
|
mp-1185972
|
Mn2NbGa
|
# generated using pymatgen
data_Mn2NbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25089262
_cell_length_b 4.25089262
_cell_length_c 4.25089262
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbGa
_chemical_formula_sum 'Mn2 Nb1 Ga1'
_cell_volume 54.31570325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Nb Nb2 1 0.74999900 0.74999900 0.74999900 1
Ga Ga3 1 0.24999900 0.24999900 0.24999900 1
|
# generated using pymatgen
data_Mn2NbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01167000
_cell_length_b 6.01167000
_cell_length_c 6.01167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbGa
_chemical_formula_sum 'Mn8 Nb4 Ga4'
_cell_volume 217.26281249
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4542539984531926,
1.7354196450604513,
4.250892619999998
],
[
1.227117182210603,
0.8677132933695159,
2.1254463099999996
],
[
3.681371180663796,
2.603132938429967,
6.376338929999999
]
] |
[
[
3.6813809976797907,
0,
2.1254463099999996
],
[
1.2271269992265958,
3.4708392901209026,
2.12544631
],
[
0,
0,
4.250892619999999
]
] |
[
25,
25,
41,
31
] |
[
1,
1,
1
] | -0.167684
| 0
| 0.008682
| 225
| 225
|
[
"Ga",
"Mn",
"Nb"
] |
mvc-8381
|
mvc-8381
|
Ge2WO6
|
# generated using pymatgen
data_Ge2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83448129
_cell_length_b 6.83448129
_cell_length_c 5.69807530
_cell_angle_alpha 77.00425399
_cell_angle_beta 77.00425399
_cell_angle_gamma 84.17143597
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2WO6
_chemical_formula_sum 'Ge4 W2 O12'
_cell_volume 252.33356696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.21285600 0.38724800 0.75476800 1
Ge Ge1 1 0.61275200 0.78714400 0.74523200 1
Ge Ge2 1 0.78714400 0.61275200 0.24523200 1
Ge Ge3 1 0.38724800 0.21285600 0.25476800 1
W W4 1 0.09594000 0.90406000 0.75000000 1
W W5 1 0.90406000 0.09594000 0.25000000 1
O O6 1 0.38722500 0.33660800 0.49485000 1
O O7 1 0.66339200 0.61277500 0.00515000 1
O O8 1 0.61277500 0.66339200 0.50515000 1
O O9 1 0.33660800 0.38722500 0.99485000 1
O O10 1 0.62676500 0.09930400 0.18761100 1
O O11 1 0.90069600 0.37323500 0.31238900 1
O O12 1 0.37323500 0.90069600 0.81238900 1
O O13 1 0.09930400 0.62676500 0.68761100 1
O O14 1 0.04230900 0.18412600 0.86318000 1
O O15 1 0.81587400 0.95769100 0.63682000 1
O O16 1 0.95769100 0.81587400 0.13682000 1
O O17 1 0.18412600 0.04230900 0.36318000 1
|
# generated using pymatgen
data_Ge2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14432399
_cell_length_b 9.16150799
_cell_length_c 5.69807530
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.63864114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2WO6
_chemical_formula_sum 'Ge8 W4 O24'
_cell_volume 504.66713306
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.80005200 0.58719600 0.24523200 1.0
Ge Ge1 1 0.19994800 0.58719600 0.25476800 1.0
Ge Ge2 1 0.19994800 0.41280400 0.75476800 1.0
Ge Ge3 1 0.80005200 0.41280400 0.74523200 1.0
Ge Ge4 1 0.30005200 0.08719600 0.24523200 1.0
Ge Ge5 1 0.69994800 0.08719600 0.25476800 1.0
Ge Ge6 1 0.69994800 0.91280400 0.75476800 1.0
Ge Ge7 1 0.30005200 0.91280400 0.74523200 1.0
W W8 1 0.00000000 0.90406000 0.25000000 1.0
W W9 1 0.00000000 0.09594000 0.75000000 1.0
W W10 1 0.50000000 0.40406000 0.25000000 1.0
W W11 1 0.50000000 0.59594000 0.75000000 1.0
O O12 1 0.86191650 0.47469150 0.50515000 1.0
O O13 1 0.13808350 0.47469150 0.99485000 1.0
O O14 1 0.13808350 0.52530850 0.49485000 1.0
O O15 1 0.86191650 0.52530850 0.00515000 1.0
O O16 1 0.86303450 0.23626950 0.81238900 1.0
O O17 1 0.13696550 0.23626950 0.68761100 1.0
O O18 1 0.13696550 0.76373050 0.18761100 1.0
O O19 1 0.86303450 0.76373050 0.31238900 1.0
O O20 1 0.61321750 0.57090850 0.13682000 1.0
O O21 1 0.38678250 0.57090850 0.36318000 1.0
O O22 1 0.38678250 0.42909150 0.86318000 1.0
O O23 1 0.61321750 0.42909150 0.63682000 1.0
O O24 1 0.36191650 0.97469150 0.50515000 1.0
O O25 1 0.63808350 0.97469150 0.99485000 1.0
O O26 1 0.63808350 0.02530850 0.49485000 1.0
O O27 1 0.36191650 0.02530850 0.00515000 1.0
O O28 1 0.36303450 0.73626950 0.81238900 1.0
O O29 1 0.63696550 0.73626950 0.68761100 1.0
O O30 1 0.63696550 0.26373050 0.18761100 1.0
O O31 1 0.36303450 0.26373050 0.31238900 1.0
O O32 1 0.11321750 0.07090850 0.13682000 1.0
O O33 1 0.88678250 0.07090850 0.36318000 1.0
O O34 1 0.88678250 0.92909150 0.86318000 1.0
O O35 1 0.11321750 0.92909150 0.63682000 1.0
|
[
[
2.229920274366216,
4.0746906682139645,
6.119240161703612
],
[
1.7161533871396304,
1.4154541427418466,
3.120826981080071
],
[
4.739357312983965,
2.575129598735739,
2.690674035405723
],
[
5.253124200210551,
5.234366124207859,
5.689087216029263
],
[
1.5239935088433725,
0.637983756411154,
6.565712947881292
],
[
5.445284078506806,
6.01183651053855,
2.2442012492280417
],
[
3.7447829760019475,
4.411437566532298,
5.295718186153152
],
[
6.072290989571648,
2.5749766528695988,
3.8440740717230253
],
[
3.224494611348233,
2.2383827004174055,
3.5141960109561827
],
[
0.8969865977785313,
4.074843614080105,
4.9658401253863085
],
[
5.786908576815586,
5.98946651516053,
4.216977686918483
],
[
4.705924117400701,
4.1678745996147315,
1.9947901295483315
],
[
1.1823690105345954,
0.6603537517891731,
4.59293651019085
],
[
2.2633534699494793,
2.4819456673349727,
6.815124067561001
],
[
1.9158568733140158,
5.425415460477323,
7.286902188685887
],
[
2.076380398482693,
0.2813472456743753,
1.7531406354969323
],
[
5.053420714036165,
1.2244048064723814,
1.5230120084234477
],
[
4.8928971888674875,
6.368473021275329,
7.056773561612401
]
] |
[
[
5.552129151713599,
0,
1.2813758258848678
],
[
1.4171484356365815,
6.649820266949704,
0.6940570812244652
],
[
0,
0,
6.83448129
]
] |
[
32,
32,
32,
32,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.009907
| 2.2425
| 0.053622
| 15
| 15
|
[
"Ge",
"O",
"W"
] |
mp-753643
|
mp-753643
|
Li2VF5
|
# generated using pymatgen
data_Li2VF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75673593
_cell_length_b 6.75673593
_cell_length_c 5.58930383
_cell_angle_alpha 88.32138536
_cell_angle_beta 88.32138536
_cell_angle_gamma 43.62253371
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF5
_chemical_formula_sum 'Li4 V2 F10'
_cell_volume 175.95603949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.80281400 0.27725400 0.98120500 1
Li Li1 1 0.72274600 0.19718600 0.51879500 1
Li Li2 1 0.27725400 0.80281400 0.48120500 1
Li Li3 1 0.19718600 0.72274600 0.01879500 1
V V4 1 0.00000000 0.50000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
F F6 1 0.97505800 0.02494200 0.25000000 1
F F7 1 0.70277600 0.51380800 0.55443600 1
F F8 1 0.85506700 0.72527900 0.81151700 1
F F9 1 0.72527900 0.85506700 0.31151700 1
F F10 1 0.51380800 0.70277600 0.05443600 1
F F11 1 0.48619200 0.29722400 0.94556400 1
F F12 1 0.27472100 0.14493300 0.68848300 1
F F13 1 0.02494200 0.97505800 0.75000000 1
F F14 1 0.14493300 0.27472100 0.18848300 1
F F15 1 0.29722400 0.48619200 0.44556400 1
|
# generated using pymatgen
data_Li2VF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54608000
_cell_length_b 5.02093600
_cell_length_c 5.58930383
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.80808919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF5
_chemical_formula_sum 'Li8 V4 F20'
_cell_volume 351.91207925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.95996600 0.23722000 0.98120500 1.0
Li Li1 1 0.54003400 0.73722000 0.51879500 1.0
Li Li2 1 0.95996600 0.76278000 0.48120500 1.0
Li Li3 1 0.54003400 0.26278000 0.01879500 1.0
Li Li4 1 0.45996600 0.73722000 0.98120500 1.0
Li Li5 1 0.04003400 0.23722000 0.51879500 1.0
Li Li6 1 0.45996600 0.26278000 0.48120500 1.0
Li Li7 1 0.04003400 0.76278000 0.01879500 1.0
V V8 1 0.75000000 0.25000000 0.50000000 1.0
V V9 1 0.75000000 0.75000000 0.00000000 1.0
V V10 1 0.25000000 0.75000000 0.50000000 1.0
V V11 1 0.25000000 0.25000000 0.00000000 1.0
F F12 1 0.00000000 0.02494200 0.25000000 1.0
F F13 1 0.89170800 0.40551600 0.55443600 1.0
F F14 1 0.70982700 0.43510600 0.81151700 1.0
F F15 1 0.70982700 0.56489400 0.31151700 1.0
F F16 1 0.89170800 0.59448400 0.05443600 1.0
F F17 1 0.60829200 0.90551600 0.94556400 1.0
F F18 1 0.79017300 0.93510600 0.68848300 1.0
F F19 1 0.00000000 0.97505800 0.75000000 1.0
F F20 1 0.79017300 0.06489400 0.18848300 1.0
F F21 1 0.60829200 0.09448400 0.44556400 1.0
F F22 1 0.50000000 0.52494200 0.25000000 1.0
F F23 1 0.39170800 0.90551600 0.55443600 1.0
F F24 1 0.20982700 0.93510600 0.81151700 1.0
F F25 1 0.20982700 0.06489400 0.31151700 1.0
F F26 1 0.39170800 0.09448400 0.05443600 1.0
F F27 1 0.10829200 0.40551600 0.94556400 1.0
F F28 1 0.29017300 0.43510600 0.68848300 1.0
F F29 1 0.50000000 0.47505800 0.75000000 1.0
F F30 1 0.29017300 0.56489400 0.18848300 1.0
F F31 1 0.10829200 0.59448400 0.44556400 1.0
|
[
[
3.304788811690307,
5.481522341328088,
4.706781551191892
],
[
3.70832485284547,
2.8982591640577713,
-1.041617396349737
],
[
0.887652277093234,
2.6882618395328017,
5.769094121516662
],
[
1.2911883182483972,
0.1049986622624848,
0.02069517397503338
],
[
2.297988564969352,
2.7932605017952863,
2.363738362583462
],
[
-1.0068541204055108e-19,
8.584349527062372e-18,
3.3783679650000003
],
[
4.528852989931307,
1.3966302508976431,
4.896803079276596
],
[
2.230055690910072,
3.097368359146743,
4.295551964524039
],
[
1.227438396332604,
4.533556765270811,
2.1901224030222948
],
[
0.6551934984922709,
1.7402962634755246,
2.5141101073464114
],
[
1.3819431544715965,
0.30410785735145646,
4.72994178312081
],
[
3.2140339754671072,
5.282413146239116,
-0.0024650579538859027
],
[
3.940783631446433,
3.846224740115048,
2.213366617820513
],
[
0.06712414000739672,
4.1898907526929285,
-0.16932635410967214
],
[
3.3685387336061,
1.052964238319762,
2.5373543221446266
],
[
2.365921439028632,
2.48915264444383,
0.4319247606428859
]
] |
[
[
4.6615011591440005,
0,
-1.8655308258306702
],
[
-0.0655240292052967,
5.586521003590573,
-0.163728379002405
],
[
0,
0,
6.7567359300000005
]
] |
[
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.143616
| 2.398
| 0.072348
| 15
| 15
|
[
"F",
"Li",
"V"
] |
mp-1522565
|
mp-1522565
|
KCeNb4O12
|
# generated using pymatgen
data_KCeNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63230329
_cell_length_b 5.63230329
_cell_length_c 7.96626562
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.92214167
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCeNb4O12
_chemical_formula_sum 'K1 Ce1 Nb4 O12'
_cell_volume 252.67984336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00294696 0.99705304 0.50000000 1
Ce Ce1 1 0.49347950 0.50652050 -0.00000000 1
Nb Nb2 1 0.49650528 0.00762035 0.25116699 1
Nb Nb3 1 0.49650528 0.00762035 0.74883301 1
Nb Nb4 1 0.99237965 0.50349472 0.74883301 1
Nb Nb5 1 0.99237965 0.50349472 0.25116699 1
O O6 1 0.28368863 0.28323468 0.23178216 1
O O7 1 0.71676532 0.71631137 0.23178216 1
O O8 1 0.71676532 0.71631137 0.76821784 1
O O9 1 0.28368863 0.28323468 0.76821784 1
O O10 1 0.23998221 0.76001779 0.20456922 1
O O11 1 0.77638478 0.22361522 0.26922845 1
O O12 1 0.77638478 0.22361522 0.73077155 1
O O13 1 0.23998221 0.76001779 0.79543078 1
O O14 1 0.53560738 0.04735048 -0.00000000 1
O O15 1 0.47652144 0.98111655 0.50000000 1
O O16 1 0.95264952 0.46439262 -0.00000000 1
O O17 1 0.01888345 0.52347856 0.50000000 1
|
# generated using pymatgen
data_KCeNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90092426
_cell_length_b 8.02911934
_cell_length_c 7.96626562
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCeNb4O12
_chemical_formula_sum 'K2 Ce2 Nb8 O24'
_cell_volume 505.35968619
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50294696 0.50000000 1.0
K K1 1 0.00000000 0.00294696 0.50000000 1.0
Ce Ce2 1 0.50000000 0.99347950 0.00000000 1.0
Ce Ce3 1 0.00000000 0.49347950 0.00000000 1.0
Nb Nb4 1 0.25206281 0.24444246 0.74883301 1.0
Nb Nb5 1 0.25206281 0.24444246 0.25116699 1.0
Nb Nb6 1 0.74793719 0.24444246 0.25116699 1.0
Nb Nb7 1 0.74793719 0.24444246 0.74883301 1.0
Nb Nb8 1 0.75206281 0.74444246 0.74883301 1.0
Nb Nb9 1 0.75206281 0.74444246 0.25116699 1.0
Nb Nb10 1 0.24793719 0.74444246 0.25116699 1.0
Nb Nb11 1 0.24793719 0.74444246 0.74883301 1.0
O O12 1 0.28346166 0.00022697 0.76821784 1.0
O O13 1 0.71653834 0.00022697 0.76821784 1.0
O O14 1 0.71653834 0.00022697 0.23178216 1.0
O O15 1 0.28346166 0.00022697 0.23178216 1.0
O O16 1 0.50000000 0.73998221 0.79543078 1.0
O O17 1 0.50000000 0.27638478 0.73077155 1.0
O O18 1 0.50000000 0.27638478 0.26922845 1.0
O O19 1 0.50000000 0.73998221 0.20456922 1.0
O O20 1 0.29147893 0.24412845 0.00000000 1.0
O O21 1 0.72881900 0.74770245 0.50000000 1.0
O O22 1 0.70852107 0.24412845 0.00000000 1.0
O O23 1 0.27118100 0.74770245 0.50000000 1.0
O O24 1 0.78346166 0.50022697 0.76821784 1.0
O O25 1 0.21653835 0.50022697 0.76821784 1.0
O O26 1 0.21653835 0.50022697 0.23178216 1.0
O O27 1 0.78346166 0.50022697 0.23178216 1.0
O O28 1 0.00000000 0.23998221 0.79543078 1.0
O O29 1 0.00000000 0.77638478 0.73077155 1.0
O O30 1 0.00000000 0.77638478 0.26922845 1.0
O O31 1 0.00000000 0.23998221 0.20456922 1.0
O O32 1 0.79147893 0.74412845 0.00000000 1.0
O O33 1 0.22881900 0.24770245 0.50000000 1.0
O O34 1 0.20852107 0.74412845 0.00000000 1.0
O O35 1 0.77118100 0.24770245 0.50000000 1.0
|
[
[
5.61543799126364,
0.016596022837764724,
3.9831328100000003
],
[
2.808145789467482,
2.7790662418114636,
3.448791097962804e-16
],
[
-0.0020854376051944205,
2.7961061452991434,
5.965402662684117
],
[
-0.0020854376051944205,
2.7961061452991434,
2.0008629573158836
],
[
2.7458810366235458,
5.5886592743481245,
2.000862957315884
],
[
2.7458810366235458,
5.5886592743481245,
5.965402662684117
],
[
1.5695487562015595,
1.5976134668587911,
6.119827367462661
],
[
3.969511926086612,
4.03651682412986,
6.119827367462661
],
[
3.969511926086612,
4.03651682412986,
1.8464382525373402
],
[
1.5695487562015595,
1.5976134668587911,
1.846438252537339
],
[
4.25889758952841,
1.3514775354321902,
6.336612875803784
],
[
1.1890935928671118,
4.3722682153042225,
5.821520274839112
],
[
1.1890935928671118,
4.3722682153042225,
2.144745345160889
],
[
4.25889758952841,
1.3514775354321902,
1.6296527441962168
],
[
0.21814230714073343,
3.0163125086717564,
7.96626562
],
[
5.482751841149006,
2.6835656747714687,
3.9831328100000003
],
[
2.529247474888381,
5.364916113658004,
4.88708231787016e-16
],
[
2.946678331535215,
0.10634354299202842,
3.98313281
]
] |
[
[
5.63230329,
0,
3.4487910979628033e-16
],
[
-0.09064467548289903,
5.63157383804487,
3.4487910979628033e-16
],
[
0,
0,
7.96626562
]
] |
[
19,
58,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.075165
| 0
| 0.075228
| 38
| 38
|
[
"Ce",
"K",
"Nb",
"O"
] |
mp-1103238
|
mp-1103238
|
LuGaPd
|
# generated using pymatgen
data_LuGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36291600
_cell_length_b 6.82128500
_cell_length_c 7.65823300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaPd
_chemical_formula_sum 'Lu4 Ga4 Pd4'
_cell_volume 227.91432481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.50654000 0.19800400 1
Lu Lu1 1 0.75000000 0.49346000 0.80199600 1
Lu Lu2 1 0.75000000 0.99346000 0.69800400 1
Lu Lu3 1 0.25000000 0.00654000 0.30199600 1
Ga Ga4 1 0.25000000 0.78567200 0.89614400 1
Ga Ga5 1 0.75000000 0.21432800 0.10385600 1
Ga Ga6 1 0.75000000 0.71432800 0.39614400 1
Ga Ga7 1 0.25000000 0.28567200 0.60385600 1
Pd Pd8 1 0.25000000 0.67563800 0.56859100 1
Pd Pd9 1 0.75000000 0.32436200 0.43140900 1
Pd Pd10 1 0.75000000 0.82436200 0.06859100 1
Pd Pd11 1 0.25000000 0.17563800 0.93140900 1
|
# generated using pymatgen
data_LuGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36291600
_cell_length_b 6.82128500
_cell_length_c 7.65823300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaPd
_chemical_formula_sum 'Lu4 Ga4 Pd4'
_cell_volume 227.91432481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.50654000 0.80199600 1.0
Lu Lu1 1 0.75000000 0.49346000 0.19800400 1.0
Lu Lu2 1 0.75000000 0.99346000 0.30199600 1.0
Lu Lu3 1 0.25000000 0.00654000 0.69800400 1.0
Ga Ga4 1 0.25000000 0.78567200 0.10385600 1.0
Ga Ga5 1 0.75000000 0.21432800 0.89614400 1.0
Ga Ga6 1 0.75000000 0.71432800 0.60385600 1.0
Ga Ga7 1 0.25000000 0.28567200 0.39614400 1.0
Pd Pd8 1 0.25000000 0.67563800 0.43140900 1.0
Pd Pd9 1 0.75000000 0.32436200 0.56859100 1.0
Pd Pd10 1 0.75000000 0.82436200 0.93140900 1.0
Pd Pd11 1 0.25000000 0.17563800 0.06859100 1.0
|
[
[
1.0907289999999998,
3.4552537038999995,
1.5163607669320005
],
[
3.272187,
3.3660312961,
6.141872233068001
],
[
3.2721869999999997,
6.7766737961,
5.345477266932001
],
[
1.090729,
0.04461120389999999,
2.312755733068
],
[
1.0907289999999998,
5.3592926285199995,
6.862879553552001
],
[
3.272187,
1.4619923714799998,
0.7953534464480003
],
[
3.2721869999999997,
4.87263487148,
3.0337630535520006
],
[
1.0907289999999998,
1.9486501285199997,
4.6244699464479995
],
[
1.0907289999999998,
4.60871935483,
4.354402359703
],
[
3.272187,
2.2125656451699998,
3.3038306402970004
],
[
3.2721869999999997,
5.62320814517,
0.5252858597030006
],
[
1.090729,
1.1980768548299998,
7.132947140297
]
] |
[
[
4.362916,
0,
2.671515557174387e-16
],
[
-4.1768324206609265e-16,
6.821285,
4.1768324206609265e-16
],
[
0,
0,
7.658233
]
] |
[
71,
71,
71,
71,
31,
31,
31,
31,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.868657
| 0
| 0
| 62
| 62
|
[
"Ga",
"Lu",
"Pd"
] |
mp-867918
|
mp-867918
|
ErPaRu2
|
# generated using pymatgen
data_ErPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82946719
_cell_length_b 4.82946719
_cell_length_c 4.82946719
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPaRu2
_chemical_formula_sum 'Er1 Pa1 Ru2'
_cell_volume 79.64942816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Pa Pa1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82989800
_cell_length_b 6.82989800
_cell_length_c 6.82989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPaRu2
_chemical_formula_sum 'Er4 Pa4 Ru8'
_cell_volume 318.59771253
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Pa Pa4 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.788294182188966,
1.9716217241688154,
4.829467190000001
],
[
0,
0,
0
],
[
4.182441273283448,
2.957432586253224,
7.244200785
],
[
1.3941470910944824,
0.9858108620844073,
2.4147335949999995
]
] |
[
[
4.182441273283448,
0,
2.4147335950000004
],
[
1.3941470910944829,
3.9432434483376326,
2.4147335950000004
],
[
0,
0,
4.82946719
]
] |
[
68,
91,
44,
44
] |
[
1,
1,
1
] | -0.44164
| 0
| 0
| 225
| 225
|
[
"Er",
"Pa",
"Ru"
] |
mp-754800
|
mp-754800
|
Ni3O4
|
# generated using pymatgen
data_Ni3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73772747
_cell_length_b 9.73772747
_cell_length_c 5.09446699
_cell_angle_alpha 87.87857236
_cell_angle_beta 87.87857236
_cell_angle_gamma 17.14191735
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3O4
_chemical_formula_sum 'Ni6 O8'
_cell_volume 142.28129189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.62623000 0.62623000 0.13267200 1
Ni Ni2 1 0.25719000 0.25719000 0.25129800 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.74281000 0.74281000 0.74870200 1
Ni Ni5 1 0.37377000 0.37377000 0.86732800 1
O O6 1 0.81044700 0.81044700 0.04640700 1
O O7 1 0.44847300 0.44847300 0.14849000 1
O O8 1 0.05754300 0.05754300 0.29071700 1
O O9 1 0.69921500 0.69921500 0.40142700 1
O O10 1 0.30078500 0.30078500 0.59857300 1
O O11 1 0.94245700 0.94245700 0.70928300 1
O O12 1 0.55152700 0.55152700 0.85151000 1
O O13 1 0.18955300 0.18955300 0.95359300 1
|
# generated using pymatgen
data_Ni3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.25795400
_cell_length_b 2.90250800
_cell_length_c 5.09446699
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.14539836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3O4
_chemical_formula_sum 'Ni12 O16'
_cell_volume 284.56258385
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.87377000 0.50000000 0.13267200 1.0
Ni Ni2 1 0.74281000 0.00000000 0.25129800 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.75719000 0.50000000 0.74870200 1.0
Ni Ni5 1 0.62623000 0.00000000 0.86732800 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.37377000 0.00000000 0.13267200 1.0
Ni Ni8 1 0.24281000 0.50000000 0.25129800 1.0
Ni Ni9 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.25719000 0.00000000 0.74870200 1.0
Ni Ni11 1 0.12623000 0.50000000 0.86732800 1.0
O O12 1 0.68955300 0.50000000 0.04640700 1.0
O O13 1 0.55152700 0.00000000 0.14849000 1.0
O O14 1 0.94245700 0.00000000 0.29071700 1.0
O O15 1 0.80078500 0.50000000 0.40142700 1.0
O O16 1 0.69921500 0.00000000 0.59857300 1.0
O O17 1 0.55754300 0.50000000 0.70928300 1.0
O O18 1 0.94847300 0.50000000 0.85151000 1.0
O O19 1 0.81044700 0.00000000 0.95359300 1.0
O O20 1 0.18955300 0.00000000 0.04640700 1.0
O O21 1 0.05152700 0.50000000 0.14849000 1.0
O O22 1 0.44245700 0.50000000 0.29071700 1.0
O O23 1 0.30078500 0.00000000 0.40142700 1.0
O O24 1 0.19921500 0.50000000 0.59857300 1.0
O O25 1 0.05754300 0.00000000 0.70928300 1.0
O O26 1 0.44847300 0.00000000 0.85151000 1.0
O O27 1 0.31044700 0.50000000 0.95359300 1.0
|
[
[
0,
0,
0
],
[
1.0689837120280665,
0.6754193541076186,
7.092638213930494
],
[
2.124791112544637,
1.2793319829997012,
4.360124977969105
],
[
1.4208350157315348,
2.5454479999834874,
9.427148996638246
],
[
0.7168789189184332,
3.8115640169672744,
4.756445545307396
],
[
1.7726863194350035,
4.415476645859357,
2.023932309346006
],
[
0.5427157039315184,
0.23625321067046734,
3.6008838092603304
],
[
1.5787132278300107,
0.7559471470350961,
0.7369333153372978
],
[
2.6966761537532373,
1.4800100124223992,
8.154545465027788
],
[
0.8518711829018368,
2.0436231085787426,
5.652110539395294
],
[
1.989798848561233,
3.0472728913882325,
3.464459983881203
],
[
0.1449938777098324,
3.6108859875445756,
0.9620250582487112
],
[
1.2629568036330594,
4.33494885293188,
8.3796372079392
],
[
2.298954327531552,
4.854642789296508,
5.515686714016168
]
] |
[
[
2.870092931562261,
0,
-0.43257283161870574
],
[
-0.02842290009919149,
5.090895999966976,
-0.18858411510479425
],
[
0,
0,
9.73772747
]
] |
[
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.005543
| 0
| 0.041207
| 12
| 12
|
[
"Ni",
"O"
] |
mp-10956
|
mp-10956
|
LaAsRh
|
# generated using pymatgen
data_LaAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11798675
_cell_length_b 8.11798675
_cell_length_c 8.11798675
_cell_angle_alpha 149.89280343
_cell_angle_beta 149.89280343
_cell_angle_gamma 43.09877843
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsRh
_chemical_formula_sum 'La2 As2 Rh2'
_cell_volume 134.26242326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75032700 0.25032700 0.50000000 1
La La1 1 0.00032700 0.00032700 0.00000000 1
As As2 1 0.33025600 0.83025600 0.50000000 1
As As3 1 0.58025600 0.58025600 0.00000000 1
Rh Rh4 1 0.16521600 0.66521600 0.50000000 1
Rh Rh5 1 0.41521600 0.41521600 0.00000000 1
|
# generated using pymatgen
data_LaAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21684800
_cell_length_b 4.21684800
_cell_length_c 15.10110001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsRh
_chemical_formula_sum 'La4 As4 Rh4'
_cell_volume 268.52484675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.25032700 1.0
La La1 1 0.00000000 0.50000000 0.00032700 1.0
La La2 1 0.00000000 0.00000000 0.75032700 1.0
La La3 1 0.50000000 0.00000000 0.50032700 1.0
As As4 1 0.00000000 0.00000000 0.33025600 1.0
As As5 1 0.50000000 0.00000000 0.08025600 1.0
As As6 1 0.50000000 0.50000000 0.83025600 1.0
As As7 1 0.00000000 0.50000000 0.58025600 1.0
Rh Rh8 1 0.00000000 0.00000000 0.16521600 1.0
Rh Rh9 1 0.00000000 0.50000000 0.41521600 1.0
Rh Rh10 1 0.50000000 0.50000000 0.66521600 1.0
Rh Rh11 1 0.50000000 0.00000000 0.91521600 1.0
|
[
[
2.9817002208161325,
1.0166961433885948,
2.9683758686583954
],
[
0.0012352688332600335,
0.0013281013989224915,
0.004592895731548225
],
[
1.1002890808677417,
3.37206163628071,
4.091022850098716
],
[
2.1919637679270156,
2.356693594291037,
0.032029475092498386
],
[
0.47683719022176047,
2.701756269680808,
1.7729448331729705
],
[
1.5685118772810338,
1.6863882276911353,
5.831938208166751
]
] |
[
[
4.072139639042146,
0,
-1.0952104020793707
],
[
-0.2945591091949482,
4.06147216795869,
-1.095210402054497
],
[
0,
0,
8.11798675
]
] |
[
57,
57,
33,
33,
45,
45
] |
[
1,
1,
1
] | -1.155185
| 0
| 0
| 109
| 109
|
[
"As",
"La",
"Rh"
] |
mp-1226811
|
mp-1226811
|
Cd4Te3Se
|
# generated using pymatgen
data_Cd4Te3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.27671050
_cell_length_b 15.27671050
_cell_length_c 15.27671069
_cell_angle_alpha 17.40450944
_cell_angle_beta 17.40450944
_cell_angle_gamma 17.40450932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4Te3Se
_chemical_formula_sum 'Cd4 Te3 Se1'
_cell_volume 278.37188284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00338100 0.00338100 0.00338100 1
Cd Cd1 1 0.74647500 0.74647500 0.74647500 1
Cd Cd2 1 0.49899600 0.49899600 0.49899600 1
Cd Cd3 1 0.25108400 0.25108400 0.25108400 1
Te Te4 1 0.81008000 0.81008000 0.81008000 1
Te Te5 1 0.56236300 0.56236300 0.56236300 1
Te Te6 1 0.31447000 0.31447000 0.31447000 1
Se Se7 1 0.06315100 0.06315100 0.06315100 1
|
# generated using pymatgen
data_Cd4Te3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62272403
_cell_length_b 4.62272403
_cell_length_c 45.12529488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4Te3Se
_chemical_formula_sum 'Cd12 Te9 Se3'
_cell_volume 835.11564426
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666667 0.33333333 0.32995233 1.0
Cd Cd1 1 0.00000000 0.00000000 0.25352500 1.0
Cd Cd2 1 0.33333333 0.66666667 0.16767067 1.0
Cd Cd3 1 0.66666667 0.33333333 0.08224933 1.0
Cd Cd4 1 0.33333333 0.66666667 0.66328567 1.0
Cd Cd5 1 0.66666667 0.33333333 0.58685833 1.0
Cd Cd6 1 0.00000000 0.00000000 0.50100400 1.0
Cd Cd7 1 0.33333333 0.66666667 0.41558267 1.0
Cd Cd8 1 0.00000000 0.00000000 0.99661900 1.0
Cd Cd9 1 0.33333333 0.66666667 0.92019167 1.0
Cd Cd10 1 0.66666667 0.33333333 0.83433733 1.0
Cd Cd11 1 0.00000000 0.00000000 0.74891600 1.0
Te Te12 1 0.00000000 0.00000000 0.18992000 1.0
Te Te13 1 0.33333333 0.66666667 0.10430367 1.0
Te Te14 1 0.66666667 0.33333333 0.01886333 1.0
Te Te15 1 0.66666667 0.33333333 0.52325333 1.0
Te Te16 1 0.00000000 0.00000000 0.43763700 1.0
Te Te17 1 0.33333333 0.66666667 0.35219667 1.0
Te Te18 1 0.33333333 0.66666667 0.85658667 1.0
Te Te19 1 0.66666667 0.33333333 0.77097033 1.0
Te Te20 1 0.00000000 0.00000000 0.68553000 1.0
Se Se21 1 0.66666667 0.33333333 0.27018233 1.0
Se Se22 1 0.33333333 0.66666667 0.60351567 1.0
Se Se23 1 0.00000000 0.00000000 0.93684900 1.0
|
[
[
0.02299327971442027,
0.013482528391393692,
15.126488471494357
],
[
5.076577484419365,
2.976743679670396,
12.663278902593925
],
[
3.39353877680475,
1.989863276306385,
8.3823814079675
],
[
1.7075553516165336,
1.001256184154006,
4.12072266537093
],
[
5.509138134001058,
3.23038349580012,
9.837226193912636
],
[
3.8244808518309754,
2.242554011762594,
5.566903348207939
],
[
2.13862664057786,
1.25402268655474,
1.3044004109495468
],
[
0.42947311660613874,
0.25182938492898654,
12.470829790606368
]
] |
[
[
4.569506924845923,
0,
0.6994170397851087
],
[
2.231226501483647,
3.9877339223288066,
0.6994170397851087
],
[
0,
0,
15.27671069
]
] |
[
48,
48,
48,
48,
52,
52,
52,
34
] |
[
1,
1,
1
] | -0.690887
| 0.3191
| 0.024988
| 160
| 160
|
[
"Cd",
"Se",
"Te"
] |
mp-23406
|
mp-23406
|
Cs2PtCl6
|
# generated using pymatgen
data_Cs2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51047669
_cell_length_b 7.51047669
_cell_length_c 7.51047669
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl6
_chemical_formula_sum 'Cs2 Pt1 Cl6'
_cell_volume 299.56254423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77828500 0.22171500 0.77828500 1
Cl Cl4 1 0.22171500 0.22171500 0.77828500 1
Cl Cl5 1 0.77828500 0.77828500 0.22171500 1
Cl Cl6 1 0.22171500 0.77828500 0.22171500 1
Cl Cl7 1 0.22171500 0.77828500 0.77828500 1
Cl Cl8 1 0.77828500 0.22171500 0.22171500 1
|
# generated using pymatgen
data_Cs2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62141799
_cell_length_b 10.62141799
_cell_length_c 10.62141799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtCl6
_chemical_formula_sum 'Cs8 Pt4 Cl24'
_cell_volume 1198.25017517
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.27828500 1.0
Cl Cl13 1 0.72171500 0.50000000 0.00000000 1.0
Cl Cl14 1 0.77828500 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.72171500 1.0
Cl Cl16 1 0.00000000 0.77828500 0.00000000 1.0
Cl Cl17 1 0.00000000 0.22171500 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.77828500 1.0
Cl Cl19 1 0.72171500 0.00000000 0.50000000 1.0
Cl Cl20 1 0.77828500 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.22171500 1.0
Cl Cl22 1 0.00000000 0.27828500 0.50000000 1.0
Cl Cl23 1 0.00000000 0.72171500 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.77828500 1.0
Cl Cl25 1 0.22171500 0.50000000 0.50000000 1.0
Cl Cl26 1 0.27828500 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.22171500 1.0
Cl Cl28 1 0.50000000 0.77828500 0.50000000 1.0
Cl Cl29 1 0.50000000 0.22171500 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.27828500 1.0
Cl Cl31 1 0.22171500 0.00000000 0.00000000 1.0
Cl Cl32 1 0.27828500 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.72171500 1.0
Cl Cl34 1 0.50000000 0.27828500 0.00000000 1.0
Cl Cl35 1 0.50000000 0.72171500 0.00000000 1.0
|
[
[
6.504263608070863,
4.599208903891788,
11.265715035
],
[
2.1680878693569543,
1.5330696346305954,
3.7552383449999995
],
[
0,
0,
0
],
[
5.5428684041619105,
1.3596181361684905,
5.4204236843233495
],
[
1.922790407817909,
1.3596181361684898,
7.510476689999999
],
[
6.74956106960991,
4.772660402353893,
7.51047669
],
[
3.129483073265907,
4.772660402353894,
9.60052969567665
],
[
5.542868404161909,
1.3596181361684905,
9.600529695676649
],
[
3.1294830732659085,
4.772660402353894,
5.42042368432335
]
] |
[
[
6.504263608070865,
0,
3.755238344999999
],
[
2.168087869356953,
6.132278538522384,
3.7552383450000004
],
[
0,
0,
7.510476689999999
]
] |
[
55,
55,
78,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.662552
| 2.1813
| 0
| 225
| 225
|
[
"Cs",
"Pt",
"Cl"
] |
mp-1186003
|
mp-1186003
|
MnZnAu2
|
# generated using pymatgen
data_MnZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52583412
_cell_length_b 4.52583412
_cell_length_c 4.52583412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnAu2
_chemical_formula_sum 'Mn1 Zn1 Au2'
_cell_volume 65.55123830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40049599
_cell_length_b 6.40049599
_cell_length_c 6.40049599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnAu2
_chemical_formula_sum 'Mn4 Zn4 Au8'
_cell_volume 262.20495241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.6129915474895924,
1.8476640424130215,
4.525834119999998
],
[
0,
0,
0
],
[
1.3064957737447964,
0.9238320212065112,
2.262917059999999
],
[
3.919487321234389,
2.7714960636195323,
6.788751179999998
]
] |
[
[
3.9194873212343895,
0,
2.2629170599999995
],
[
1.3064957737447955,
3.695328084826043,
2.26291706
],
[
0,
0,
4.525834119999999
]
] |
[
25,
30,
79,
79
] |
[
1,
1,
1
] | -0.14458
| 0
| 0.004776
| 225
| 225
|
[
"Au",
"Mn",
"Zn"
] |
mp-11098
|
mp-11098
|
YbMgPd
|
# generated using pymatgen
data_YbMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18773800
_cell_length_b 7.38986800
_cell_length_c 8.56904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgPd
_chemical_formula_sum 'Yb4 Mg4 Pd4'
_cell_volume 265.18491156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.53297100 0.17481800 1
Yb Yb1 1 0.75000000 0.46702900 0.82518200 1
Yb Yb2 1 0.25000000 0.03297100 0.32518200 1
Yb Yb3 1 0.75000000 0.96702900 0.67481800 1
Mg Mg4 1 0.25000000 0.63721300 0.56097900 1
Mg Mg5 1 0.75000000 0.36278700 0.43902100 1
Mg Mg6 1 0.25000000 0.13721300 0.93902100 1
Mg Mg7 1 0.75000000 0.86278700 0.06097900 1
Pd Pd8 1 0.75000000 0.73479100 0.37079600 1
Pd Pd9 1 0.25000000 0.26520900 0.62920400 1
Pd Pd10 1 0.75000000 0.23479100 0.12920400 1
Pd Pd11 1 0.25000000 0.76520900 0.87079600 1
|
# generated using pymatgen
data_YbMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18773800
_cell_length_b 7.38986800
_cell_length_c 8.56904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgPd
_chemical_formula_sum 'Yb4 Mg4 Pd4'
_cell_volume 265.18491156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.53297100 0.82518200 1.0
Yb Yb1 1 0.75000000 0.46702900 0.17481800 1.0
Yb Yb2 1 0.25000000 0.03297100 0.67481800 1.0
Yb Yb3 1 0.75000000 0.96702900 0.32518200 1.0
Mg Mg4 1 0.25000000 0.63721300 0.43902100 1.0
Mg Mg5 1 0.75000000 0.36278700 0.56097900 1.0
Mg Mg6 1 0.25000000 0.13721300 0.06097900 1.0
Mg Mg7 1 0.75000000 0.86278700 0.93902100 1.0
Pd Pd8 1 0.75000000 0.73479100 0.62920400 1.0
Pd Pd9 1 0.25000000 0.26520900 0.37079600 1.0
Pd Pd10 1 0.75000000 0.23479100 0.87079600 1.0
Pd Pd11 1 0.25000000 0.76520900 0.12920400 1.0
|
[
[
1.0469344999999999,
3.9385853378279996,
1.4980240080820002
],
[
3.1408035000000005,
3.4512826621720003,
7.071024991918
],
[
1.0469345,
0.243651337828,
2.7865004919180003
],
[
3.1408035,
7.146216662172,
5.782548508082001
],
[
1.0469344999999999,
4.708919957884,
4.8070565389710005
],
[
3.1408035000000005,
2.6809480421160004,
3.761992461029
],
[
1.0469345,
1.013985957884,
8.046516961028999
],
[
3.1408035,
6.375882042115999,
0.5225320389710005
],
[
3.1408035,
5.430008497588,
3.1773690930040006
],
[
1.0469344999999999,
1.9598595024119998,
5.391679906996
],
[
3.1408035000000005,
1.735074497588,
1.1071554069960003
],
[
1.0469344999999997,
5.654793502412,
7.4618935930040005
]
] |
[
[
4.187738,
0,
2.5642499686838695e-16
],
[
-4.524989096160726e-16,
7.389868,
4.524989096160726e-16
],
[
0,
0,
8.569049
]
] |
[
70,
70,
70,
70,
12,
12,
12,
12,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.686672
| 0
| 0
| 62
| 62
|
[
"Mg",
"Pd",
"Yb"
] |
mp-755198
|
mp-755198
|
Cs3LaO3
|
# generated using pymatgen
data_Cs3LaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80062773
_cell_length_b 7.80062773
_cell_length_c 7.83448508
_cell_angle_alpha 85.28075671
_cell_angle_beta 85.28075671
_cell_angle_gamma 116.45573422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3LaO3
_chemical_formula_sum 'Cs6 La2 O6'
_cell_volume 421.56107968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.64560200 0.64560200 0.64852900 1
Cs Cs1 1 0.78771600 0.21228400 0.50000000 1
Cs Cs2 1 0.21228400 0.78771600 0.50000000 1
Cs Cs3 1 0.74197500 0.25802500 0.00000000 1
Cs Cs4 1 0.25802500 0.74197500 0.00000000 1
Cs Cs5 1 0.35439800 0.35439800 0.35147100 1
La La6 1 0.81869200 0.81869200 0.15370500 1
La La7 1 0.18130800 0.18130800 0.84629500 1
O O8 1 0.89803200 0.89803200 0.85331300 1
O O9 1 0.54685600 0.82583200 0.26878400 1
O O10 1 0.82583200 0.54685600 0.26878400 1
O O11 1 0.45314400 0.17416800 0.73121600 1
O O12 1 0.17416800 0.45314400 0.73121600 1
O O13 1 0.10196800 0.10196800 0.14668700 1
|
# generated using pymatgen
data_Cs3LaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21472200
_cell_length_b 13.26339000
_cell_length_c 7.83448508
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.98940823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3LaO3
_chemical_formula_sum 'Cs12 La4 O12'
_cell_volume 843.12215955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.35439800 0.00000000 0.64852900 1.0
Cs Cs1 1 0.50000000 0.71228400 0.50000000 1.0
Cs Cs2 1 0.50000000 0.28771600 0.50000000 1.0
Cs Cs3 1 0.50000000 0.75802500 0.00000000 1.0
Cs Cs4 1 0.50000000 0.24197500 0.00000000 1.0
Cs Cs5 1 0.64560200 0.00000000 0.35147100 1.0
Cs Cs6 1 0.85439800 0.50000000 0.64852900 1.0
Cs Cs7 1 0.00000000 0.21228400 0.50000000 1.0
Cs Cs8 1 0.00000000 0.78771600 0.50000000 1.0
Cs Cs9 1 0.00000000 0.25802500 0.00000000 1.0
Cs Cs10 1 0.00000000 0.74197500 0.00000000 1.0
Cs Cs11 1 0.14560200 0.50000000 0.35147100 1.0
La La12 1 0.18130800 0.00000000 0.15370500 1.0
La La13 1 0.81869200 0.00000000 0.84629500 1.0
La La14 1 0.68130800 0.50000000 0.15370500 1.0
La La15 1 0.31869200 0.50000000 0.84629500 1.0
O O16 1 0.10196800 0.00000000 0.85331300 1.0
O O17 1 0.31365600 0.13948800 0.26878400 1.0
O O18 1 0.31365600 0.86051200 0.26878400 1.0
O O19 1 0.68634400 0.86051200 0.73121600 1.0
O O20 1 0.68634400 0.13948800 0.73121600 1.0
O O21 1 0.89803200 0.00000000 0.14668700 1.0
O O22 1 0.60196800 0.50000000 0.85331300 1.0
O O23 1 0.81365600 0.63948800 0.26878400 1.0
O O24 1 0.81365600 0.36051200 0.26878400 1.0
O O25 1 0.18634400 0.36051200 0.73121600 1.0
O O26 1 0.18634400 0.63948800 0.73121600 1.0
O O27 1 0.39803200 0.50000000 0.14668700 1.0
|
[
[
1.5005745211434798,
2.4529381743877146,
4.625997646183244
],
[
-1.1382049579982627,
5.452114986472815,
3.275459674035636
],
[
5.372355605415799,
1.4693071840465286,
3.275459674035636
],
[
-0.6206815134711559,
5.135522214971091,
7.192702214035636
],
[
4.854832160888692,
1.7858999555482533,
7.192702214035636
],
[
2.733576126274056,
4.46848399613163,
1.9249217018880291
],
[
0.7676853855819787,
1.2549092108925215,
0.971478793496866
],
[
3.466465261835557,
5.666512959626822,
5.579440554574405
],
[
0.4317478732158711,
0.7057635758835161,
6.554385336516732
],
[
2.906263782864073,
1.2054902565950123,
1.703186144528883
],
[
-0.2501302719312825,
3.136400928037818,
1.7031861445288827
],
[
1.3278868645534632,
5.715931913924331,
4.847733203542389
],
[
4.484280919348819,
3.7850212424815264,
4.847733203542389
],
[
3.8024027742016644,
6.215658594635827,
-0.003465988445460047
]
] |
[
[
7.774182126436164,
0,
-0.6417828659643645
],
[
-3.5400314790186282,
6.921422170519344,
-0.6417828659643645
],
[
0,
0,
7.83448508
]
] |
[
55,
55,
55,
55,
55,
55,
57,
57,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.13974
| 1.7368
| 0.036765
| 12
| 12
|
[
"Cs",
"La",
"O"
] |
mp-997159
|
mp-997159
|
CrAuO2
|
# generated using pymatgen
data_CrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07483233
_cell_length_b 3.07483200
_cell_length_c 12.36545800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00000350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr2 Au2 O4'
_cell_volume 101.24735441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.66666600 0.66666700 0.25000000 1
Au Au3 1 0.33333400 0.33333300 0.75000000 1
O O4 1 0.33333400 0.33333300 0.58014000 1
O O5 1 0.33333400 0.33333300 0.91986000 1
O O6 1 0.66666600 0.66666700 0.41986000 1
O O7 1 0.66666600 0.66666700 0.08014000 1
|
# generated using pymatgen
data_CrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07483233
_cell_length_b 3.07483233
_cell_length_c 12.36545800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr2 Au2 O4'
_cell_volume 101.24736179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.33333333 0.66666667 0.75000000 1.0
Au Au3 1 0.66666667 0.33333333 0.25000000 1.0
O O4 1 0.66666667 0.33333333 0.08014000 1.0
O O5 1 0.66666667 0.33333333 0.41986000 1.0
O O6 1 0.33333333 0.66666667 0.91986000 1.0
O O7 1 0.33333333 0.66666667 0.58014000 1.0
|
[
[
0,
0,
6.182729
],
[
0,
0,
0
],
[
1.537416000777913,
0.8876276680243655,
9.274093500000001
],
[
1.5558247338477804e-9,
1.7752553360487329,
3.0913644999999987
],
[
1.5558247338477804e-9,
1.7752553360487329,
5.191761195880001
],
[
1.5558247338477804e-9,
1.7752553360487329,
0.9909678041200001
],
[
1.537416000777913,
0.8876276680243655,
7.173696804119999
],
[
1.537416000777913,
0.8876276680243655,
11.37449019588
]
] |
[
[
3.074832,
0,
1.882791583357927e-16
],
[
-1.5374159976662634,
2.6628830040731,
1.8827917839956471e-16
],
[
0,
0,
12.365458
]
] |
[
24,
24,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.622479
| 0
| 0.00026
| 194
| 194
|
[
"Au",
"Cr",
"O"
] |
mp-754326
|
mp-754326
|
NaAgO2
|
# generated using pymatgen
data_NaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64900340
_cell_length_b 3.64900340
_cell_length_c 6.34793811
_cell_angle_alpha 62.45091364
_cell_angle_beta 62.45091364
_cell_angle_gamma 49.36981274
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgO2
_chemical_formula_sum 'Na1 Ag1 O2'
_cell_volume 55.21540107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.42755300 0.42755300 0.24462900 1
O O3 1 0.57244700 0.57244700 0.75537100 1
|
# generated using pymatgen
data_NaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63110199
_cell_length_b 3.04785000
_cell_length_c 6.34793811
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.59883181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgO2
_chemical_formula_sum 'Na2 Ag2 O4'
_cell_volume 110.43080191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.42755300 0.00000000 0.75537100 1.0
O O5 1 0.57244700 0.00000000 0.24462900 1.0
O O6 1 0.92755300 0.50000000 0.75537100 1.0
O O7 1 0.07244700 0.50000000 0.24462900 1.0
|
[
[
0.7270880292551183,
1.6575782373896775,
3.0658933403381994
],
[
0,
0,
0
],
[
2.564366748033983,
2.9845193437672357,
2.1507461703277904
],
[
1.8256393449264032,
0.33063713101211795,
4.799753899925578
]
] |
[
[
2.93583003445015,
0,
0.8187133895769695
],
[
1.4541760585102366,
3.315156474779355,
0.4586233223416678
],
[
0,
0,
5.6731633583347305
]
] |
[
11,
47,
8,
8
] |
[
1,
1,
1
] | -1.010596
| 0.7021
| 0
| 12
| 12
|
[
"Na",
"Ag",
"O"
] |
mp-1225285
|
mp-1225285
|
DyAlCu
|
# generated using pymatgen
data_DyAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36337838
_cell_length_b 5.36337838
_cell_length_c 5.36337838
_cell_angle_alpha 119.19818052
_cell_angle_beta 119.07148273
_cell_angle_gamma 91.50519778
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCu
_chemical_formula_sum 'Dy2 Al2 Cu2'
_cell_volume 110.47906224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.12277200 0.87277200 0.25000000 1
Dy Dy1 1 0.87722800 0.12722800 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_DyAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42824800
_cell_length_b 5.43847400
_cell_length_c 7.48468000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCu
_chemical_formula_sum 'Dy4 Al4 Cu4'
_cell_volume 220.95812473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.25000000 0.87277200 1.0
Dy Dy1 1 0.50000000 0.25000000 0.62722800 1.0
Dy Dy2 1 0.50000000 0.75000000 0.37277200 1.0
Dy Dy3 1 0.00000000 0.75000000 0.12722800 1.0
Al Al4 1 0.25000000 0.25000000 0.25000000 1.0
Al Al5 1 0.25000000 0.75000000 0.75000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.6031657800789019,
2.7399901344034014,
2.6309478669324124
],
[
0.014597556117744442,
1.6596780176705541,
-0.02488002692220762
],
[
-0.723183906820001,
4.399668152073955,
-1.4490969041296762
],
[
5.741103590188973e-17,
1.5613501714592902e-16,
2.68168919
],
[
3.1498289111149704,
2.1998340760369777,
-0.005179715855017086
],
[
-0.723183906820001,
4.399668152073955,
1.232592285870324
]
] |
[
[
4.681894486033294,
0,
-2.616427271720239
],
[
-3.064131149836648,
4.399668152073955,
-0.14088326826955674
],
[
0,
0,
5.36337838
]
] |
[
66,
66,
13,
13,
29,
29
] |
[
1,
1,
1
] | -0.38495
| 0
| 0.067965
| 74
| 74
|
[
"Al",
"Cu",
"Dy"
] |
mp-1217089
|
mp-1217089
|
Ti2AlSi3
|
# generated using pymatgen
data_Ti2AlSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63888100
_cell_length_b 3.60109400
_cell_length_c 7.00359117
_cell_angle_alpha 90.00000000
_cell_angle_beta 74.94259258
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2AlSi3
_chemical_formula_sum 'Ti2 Al1 Si3'
_cell_volume 88.62373451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.09688900 0.75000000 0.80622100 1
Ti Ti1 1 0.90354800 0.25000000 0.19290300 1
Al Al2 1 0.75060200 0.75000000 0.49879600 1
Si Si3 1 0.24942900 0.25000000 0.50114100 1
Si Si4 1 0.43783500 0.75000000 0.12433000 1
Si Si5 1 0.56169600 0.25000000 0.87660800 1
|
# generated using pymatgen
data_Ti2AlSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63888100
_cell_length_b 13.52626000
_cell_length_c 3.60109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2AlSi3
_chemical_formula_sum 'Ti4 Al2 Si6'
_cell_volume 177.24746897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.09688950 0.00000000 1.0
Ti Ti1 1 0.50000000 0.40354850 0.50000000 1.0
Ti Ti2 1 0.50000000 0.59688950 0.00000000 1.0
Ti Ti3 1 0.00000000 0.90354850 0.50000000 1.0
Al Al4 1 0.50000000 0.25060200 0.00000000 1.0
Al Al5 1 0.00000000 0.75060200 0.00000000 1.0
Si Si6 1 0.00000000 0.24942950 0.50000000 1.0
Si Si7 1 0.00000000 0.43783500 0.00000000 1.0
Si Si8 1 0.50000000 0.06169600 0.50000000 1.0
Si Si9 1 0.50000000 0.74942950 0.50000000 1.0
Si Si10 1 0.50000000 0.93783500 0.00000000 1.0
Si Si11 1 0.00000000 0.56169600 0.50000000 1.0
|
[
[
0.9002735,
0.34046599493070284,
1.2655555852523825
],
[
2.7008205,
3.1750202214226535,
4.798422534057405
],
[
0.9002734999999998,
2.6375730903805836,
2.8006588567127775
],
[
2.7008205,
0.8764829509295597,
3.2580100934806335
],
[
0.9002734999999998,
1.5385274939672198,
5.718934834208182
],
[
2.7008205,
1.9737680616017714,
0.3331971330247877
]
] |
[
[
3.601094,
0,
2.2050341202643692e-16
],
[
-2.1516698880710246e-16,
3.5139435951150992,
-0.9453334557237313
],
[
0,
0,
7.0035914303276146
]
] |
[
22,
22,
13,
14,
14,
14
] |
[
1,
1,
1
] | -0.519654
| 0
| 0
| 38
| 38
|
[
"Al",
"Si",
"Ti"
] |
mp-1223570
|
mp-1223570
|
K8SrTe6
|
# generated using pymatgen
data_K8SrTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18217876
_cell_length_b 10.18217876
_cell_length_c 10.18217876
_cell_angle_alpha 95.44268424
_cell_angle_beta 95.44268424
_cell_angle_gamma 144.12526012
_symmetry_Int_Tables_number 1
_chemical_formula_structural K8SrTe6
_chemical_formula_sum 'K8 Sr1 Te6'
_cell_volume 588.56075665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.96308000 0.15491100 0.63271000 1
K K1 1 0.52220100 0.33037000 0.36729000 1
K K2 1 0.47779900 0.84508900 0.80816900 1
K K3 1 0.03692000 0.66963000 0.19183100 1
K K4 1 0.66963000 0.03692000 0.19183100 1
K K5 1 0.84508900 0.47779900 0.80816900 1
K K6 1 0.33037000 0.52220100 0.36729000 1
K K7 1 0.15491100 0.96308000 0.63271000 1
Sr Sr8 1 0.50000000 0.50000000 0.00000000 1
Te Te9 1 0.50000000 0.00000000 0.50000000 1
Te Te10 1 0.00000000 0.50000000 0.50000000 1
Te Te11 1 0.88444300 0.88444300 0.30107600 1
Te Te12 1 0.58336700 0.58336700 0.69892400 1
Te Te13 1 0.41663300 0.11555700 0.00000000 1
Te Te14 1 0.11555700 0.41663300 0.00000000 1
|
# generated using pymatgen
data_K8SrTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.69985600
_cell_length_b 13.69985600
_cell_length_c 6.27175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K8SrTe6
_chemical_formula_sum 'K16 Sr2 Te12'
_cell_volume 1177.12151318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.91227050 0.72043950 0.75735950 1.0
K K1 1 0.08772950 0.27956050 0.75735950 1.0
K K2 1 0.08772950 0.72043950 0.24264050 1.0
K K3 1 0.91227050 0.27956050 0.24264050 1.0
K K4 1 0.77956050 0.41227050 0.74264050 1.0
K K5 1 0.22043950 0.58772950 0.74264050 1.0
K K6 1 0.77956050 0.58772950 0.25735950 1.0
K K7 1 0.22043950 0.41227050 0.25735950 1.0
K K8 1 0.41227050 0.22043950 0.25735950 1.0
K K9 1 0.58772950 0.77956050 0.25735950 1.0
K K10 1 0.58772950 0.22043950 0.74264050 1.0
K K11 1 0.41227050 0.77956050 0.74264050 1.0
K K12 1 0.27956050 0.91227050 0.24264050 1.0
K K13 1 0.72043950 0.08772950 0.24264050 1.0
K K14 1 0.27956050 0.08772950 0.75735950 1.0
K K15 1 0.72043950 0.91227050 0.75735950 1.0
Sr Sr16 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr17 1 0.50000000 0.50000000 0.00000000 1.0
Te Te18 1 0.00000000 0.50000000 0.00000000 1.0
Te Te19 1 0.00000000 0.50000000 0.50000000 1.0
Te Te20 1 0.65053800 0.65053800 0.76609500 1.0
Te Te21 1 0.84946200 0.84946200 0.26609500 1.0
Te Te22 1 0.34946200 0.65053800 0.23390500 1.0
Te Te23 1 0.15053800 0.84946200 0.73390500 1.0
Te Te24 1 0.50000000 0.00000000 0.50000000 1.0
Te Te25 1 0.50000000 0.00000000 0.00000000 1.0
Te Te26 1 0.15053800 0.15053800 0.26609500 1.0
Te Te27 1 0.34946200 0.34946200 0.76609500 1.0
Te Te28 1 0.84946200 0.15053800 0.73390500 1.0
Te Te29 1 0.65053800 0.34946200 0.23390500 1.0
|
[
[
5.003589245604875,
6.129226957380968,
9.848641218548547
],
[
6.842406323077511,
3.558034121756344,
4.168223985317669
],
[
2.631434721627734,
7.828944099065323,
7.294192326080753
],
[
3.423303514324431,
1.8583169800719903,
4.847975571172209
],
[
5.614890353432579,
1.8583169800719896,
8.259971588855784
],
[
6.406759149115869,
7.828944099065323,
5.813754834914033
],
[
2.0201336116636606,
3.558034121756344,
8.882861955081948
],
[
3.858950690422444,
6.129226957380969,
3.2024447222674106
],
[
2.983455633298141,
5.956138775589484e-16,
11.147958023258427
],
[
4.475183451158638,
4.843630539568656,
6.539758275279794
],
[
7.458639084456779,
4.843630539568656,
7.505537538538221
],
[
4.379146013840807,
2.916601816662346,
11.599759220639486
],
[
7.362601648102876,
6.770659262474967,
2.38335972420995
],
[
0.6895183652340666,
8.052493071000472e-17,
3.2888147609944673
],
[
2.4860121417358085,
5.222452379366624e-16,
7.921320131232536
]
] |
[
[
5.9669112665962825,
0,
1.9315585265168544
],
[
2.983455635720994,
9.687261079137311,
0.9657792640427334
],
[
0,
0,
10.18217876
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
38,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.221342
| 0.6937
| 0.01797
| 121
| 121
|
[
"K",
"Sr",
"Te"
] |
mp-1222348
|
mp-1222348
|
LiEu2Ga7
|
# generated using pymatgen
data_LiEu2Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29758600
_cell_length_b 4.29758600
_cell_length_c 11.04100400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Ga7
_chemical_formula_sum 'Li1 Eu2 Ga7'
_cell_volume 203.91901264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.00000000 0.74650700 1
Eu Eu2 1 0.00000000 0.50000000 0.25349300 1
Ga Ga3 1 0.00000000 0.50000000 0.86711200 1
Ga Ga4 1 0.50000000 0.00000000 0.36020900 1
Ga Ga5 1 0.50000000 0.00000000 0.13288800 1
Ga Ga6 1 0.00000000 0.50000000 0.63979100 1
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1
Ga Ga8 1 0.50000000 0.50000000 0.00000000 1
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LiEu2Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29758600
_cell_length_b 4.29758600
_cell_length_c 11.04100400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2Ga7
_chemical_formula_sum 'Li1 Eu2 Ga7'
_cell_volume 203.91901264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.00000000 0.74650700 1.0
Eu Eu2 1 0.00000000 0.50000000 0.25349300 1.0
Ga Ga3 1 0.00000000 0.50000000 0.86711200 1.0
Ga Ga4 1 0.50000000 0.00000000 0.36020900 1.0
Ga Ga5 1 0.50000000 0.00000000 0.13288800 1.0
Ga Ga6 1 0.00000000 0.50000000 0.63979100 1.0
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.148793,
0,
8.242186773028
],
[
-1.3157562347401192e-16,
2.148793,
2.798817226972
],
[
-1.3157562347401192e-16,
2.148793,
9.573787060448
],
[
2.148793,
0,
3.9770690098359998
],
[
2.148793,
0,
1.467216939552
],
[
-1.3157562347401192e-16,
2.148793,
7.063934990163999
],
[
2.148793,
2.148793,
5.520502
],
[
2.148793,
2.148793,
2.6315124694802384e-16
],
[
0,
0,
5.520502
]
] |
[
[
4.297586,
0,
2.6315124694802384e-16
],
[
-2.6315124694802384e-16,
4.297586,
2.6315124694802384e-16
],
[
0,
0,
11.041004
]
] |
[
3,
63,
63,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.449665
| 0
| 0.009156
| 115
| 115
|
[
"Eu",
"Ga",
"Li"
] |
mp-1228815
|
mp-1228815
|
AlRe
|
# generated using pymatgen
data_AlRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10151200
_cell_length_b 3.10151200
_cell_length_c 5.99554300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRe
_chemical_formula_sum 'Al2 Re2'
_cell_volume 57.67338655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.37197900 1
Al Al1 1 0.00000000 0.50000000 0.62802100 1
Re Re2 1 0.50000000 0.00000000 0.86516800 1
Re Re3 1 0.00000000 0.50000000 0.13483200 1
|
# generated using pymatgen
data_AlRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10151200
_cell_length_b 3.10151200
_cell_length_c 5.99554300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRe
_chemical_formula_sum 'Al2 Re2'
_cell_volume 57.67338655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.37197900 1.0
Al Al1 1 0.00000000 0.50000000 0.62802100 1.0
Re Re2 1 0.50000000 0.00000000 0.86516800 1.0
Re Re3 1 0.00000000 0.50000000 0.13483200 1.0
|
[
[
1.550756,
0,
2.230216089597
],
[
-9.495641858292764e-17,
1.550756,
3.765326910403
],
[
1.550756,
0,
5.187151946224
],
[
-9.495641858292764e-17,
1.550756,
0.8083910537760001
]
] |
[
[
3.101512,
0,
1.8991283716585528e-16
],
[
-1.8991283716585528e-16,
3.101512,
1.8991283716585528e-16
],
[
0,
0,
5.995543
]
] |
[
13,
13,
75,
75
] |
[
1,
1,
1
] | -0.31578
| 0
| 0
| 129
| 129
|
[
"Al",
"Re"
] |
mp-1111653
|
mp-1111653
|
K2LiYF6
|
# generated using pymatgen
data_K2LiYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05098850
_cell_length_b 6.05098850
_cell_length_c 6.05098850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiYF6
_chemical_formula_sum 'K2 Li1 Y1 F6'
_cell_volume 156.66211466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74518100 0.25481900 0.25481900 1
F F5 1 0.25481900 0.25481900 0.74518100 1
F F6 1 0.25481900 0.74518100 0.74518100 1
F F7 1 0.25481900 0.74518100 0.25481900 1
F F8 1 0.74518100 0.25481900 0.74518100 1
F F9 1 0.74518100 0.74518100 0.25481900 1
|
# generated using pymatgen
data_K2LiYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55739000
_cell_length_b 8.55739000
_cell_length_c 8.55739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiYF6
_chemical_formula_sum 'K8 Li4 Y4 F24'
_cell_volume 626.64845917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25481900 0.00000000 1.0
F F17 1 0.75481900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74518100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75481900 1.0
F F20 1 0.00000000 0.50000000 0.24518100 1.0
F F21 1 0.74518100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75481900 0.50000000 1.0
F F23 1 0.75481900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24518100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25481900 1.0
F F26 1 0.00000000 0.00000000 0.74518100 1.0
F F27 1 0.74518100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25481900 0.50000000 1.0
F F29 1 0.25481900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74518100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25481900 1.0
F F32 1 0.50000000 0.50000000 0.74518100 1.0
F F33 1 0.24518100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75481900 0.00000000 1.0
F F35 1 0.25481900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24518100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75481900 1.0
F F38 1 0.50000000 0.00000000 0.24518100 1.0
F F39 1 0.24518100 0.50000000 0.00000000 1.0
|
[
[
1.7467699196691646,
1.2351528553707471,
3.0254942500000004
],
[
5.240309759007494,
3.7054585661122417,
9.076482749999998
],
[
3.4935398393383292,
2.4703057107414943,
6.050988499999999
],
[
0,
0,
0
],
[
2.636990247989517,
3.6816497596721143,
4.567401088581499
],
[
1.7804406566407083,
1.2589616618108737,
6.050988499999999
],
[
4.350089430687141,
1.2589616618108728,
7.534575911418497
],
[
2.636990247989518,
3.6816497596721143,
7.534575911418498
],
[
4.350089430687141,
1.2589616618108728,
4.567401088581499
],
[
5.206639022035951,
3.6816497596721143,
6.050988499999999
]
] |
[
[
5.240309759007495,
0,
3.025494249999999
],
[
1.7467699196691635,
4.940611421482989,
3.02549425
],
[
0,
0,
6.050988499999999
]
] |
[
19,
19,
3,
39,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.590522
| 6.6987
| 0.04655
| 225
| 225
|
[
"F",
"K",
"Li",
"Y"
] |
mp-20729
|
mp-20729
|
LaIn3
|
# generated using pymatgen
data_LaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79433400
_cell_length_b 4.79433400
_cell_length_c 4.79433400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn3
_chemical_formula_sum 'La1 In3'
_cell_volume 110.20082819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79433400
_cell_length_b 4.79433400
_cell_length_c 4.79433400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn3
_chemical_formula_sum 'La1 In3'
_cell_volume 110.20082819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.4678414467858317e-16,
2.397167,
2.397167
],
[
2.397167,
2.397167,
2.9356828935716634e-16
],
[
2.397167,
0,
2.397167
]
] |
[
[
4.794334,
0,
2.9356828935716634e-16
],
[
-2.9356828935716634e-16,
4.794334,
2.9356828935716634e-16
],
[
0,
0,
4.794334
]
] |
[
57,
49,
49,
49
] |
[
1,
1,
1
] | -0.475963
| 0
| 0
| 221
| 221
|
[
"La",
"In"
] |
mp-7849
|
mp-7849
|
AlAsO4
|
# generated using pymatgen
data_AlAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28298008
_cell_length_b 5.28298008
_cell_length_c 5.28298008
_cell_angle_alpha 121.40772884
_cell_angle_beta 121.40772884
_cell_angle_gamma 87.57855941
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAsO4
_chemical_formula_sum 'Al1 As1 O4'
_cell_volume 101.94364269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.75000000 0.25000000 0.50000000 1
O O2 1 0.00158000 0.61737500 0.86971900 1
O O3 1 0.86813800 0.99842000 0.61579400 1
O O4 1 0.74765600 0.13186200 0.13028100 1
O O5 1 0.38262500 0.25234400 0.38420600 1
|
# generated using pymatgen
data_AlAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17017400
_cell_length_b 5.17017400
_cell_length_c 7.62745801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAsO4
_chemical_formula_sum 'Al2 As2 O8'
_cell_volume 203.88728588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.50000000 0.25000000 1.0
As As3 1 0.50000000 0.00000000 0.75000000 1.0
O O4 1 0.24275700 0.62696200 0.37461800 1.0
O O5 1 0.87303800 0.74275700 0.12538200 1.0
O O6 1 0.75724300 0.37303800 0.37461800 1.0
O O7 1 0.12696200 0.25724300 0.12538200 1.0
O O8 1 0.74275700 0.12696200 0.87461800 1.0
O O9 1 0.37303800 0.24275700 0.62538200 1.0
O O10 1 0.25724300 0.87303800 0.87461800 1.0
O O11 1 0.62696200 0.75724300 0.62538200 1.0
|
[
[
0,
0,
0
],
[
3.026819705397308,
1.0699133438766604,
0.11160171643911498
],
[
-0.18005032110326866,
0.5643193737476818,
3.620608035448495
],
[
3.5561672908580073,
1.0799448513888474,
-1.5099131117829478
],
[
2.4947683186330747,
2.642151002703413,
0.5048281580392965
],
[
0.3079871634719671,
4.272887243519966,
-2.169111156030585
]
] |
[
[
4.508920525470227,
0,
-2.5298883235961727
],
[
-1.4194827548214513,
4.279653375506642,
-2.529888323455022
],
[
0,
0,
5.28298008
]
] |
[
13,
33,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.444838
| 4.3962
| 0
| 82
| 82
|
[
"Al",
"As",
"O"
] |
mp-1079361
|
mp-1079361
|
YAlCu
|
# generated using pymatgen
data_YAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01592227
_cell_length_b 7.01592227
_cell_length_c 4.05678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000259
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlCu
_chemical_formula_sum 'Y3 Al3 Cu3'
_cell_volume 172.93483004
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.41388000 0.50000000 1
Y Y1 1 0.58612000 0.58612000 0.50000000 1
Y Y2 1 0.41388000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.76552900 0.00000000 1
Al Al4 1 0.23447100 0.23447100 0.00000000 1
Al Al5 1 0.76552900 0.00000000 0.00000000 1
Cu Cu6 1 0.33333300 0.66666700 0.00000000 1
Cu Cu7 1 0.66666700 0.33333300 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01592227
_cell_length_b 7.01592227
_cell_length_c 4.05678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlCu
_chemical_formula_sum 'Y3 Al3 Cu3'
_cell_volume 172.93483433
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.41388000 0.50000000 1.0
Y Y1 1 0.58612000 0.58612000 0.50000000 1.0
Y Y2 1 0.41388000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.76552900 0.00000000 1.0
Al Al4 1 0.23447100 0.23447100 0.00000000 1.0
Al Al5 1 0.76552900 0.00000000 0.00000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0283940000000023,
6.075966758223008,
-0.6042109512342276
],
[
2.028394000000001,
2.5147211218933396,
5.564047429121723
],
[
2.0283940000000014,
3.5612456363296694,
2.0560863414288466
],
[
4.931736620441018e-32,
1.1966043031982004e-16,
5.37089195943083
],
[
4.056788000000002,
4.651328756455701,
4.33047650054338
],
[
4.056788000000001,
1.4246380017673075,
0.8225152196839594
],
[
4.056788000000002,
4.050644505482006,
1.831054473218132e-7
],
[
4.056788000000001,
2.0253222527410037,
3.5079612265527227
],
[
2.028394,
0,
1.242033109754848e-16
]
] |
[
[
4.056788,
0,
2.484066219509696e-16
],
[
2.3262256146253257e-15,
6.075966758223008,
-3.507960860341828
],
[
0,
0,
7.01592227
]
] |
[
39,
39,
39,
13,
13,
13,
29,
29,
29
] |
[
1,
1,
1
] | -0.457115
| 0
| 0
| 189
| 189
|
[
"Al",
"Cu",
"Y"
] |
mp-1284741
|
mp-1284741
|
Ca2V3O8
|
# generated using pymatgen
data_Ca2V3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44276099
_cell_length_b 6.44276099
_cell_length_c 4.97037514
_cell_angle_alpha 71.63568976
_cell_angle_beta 71.63568976
_cell_angle_gamma 57.98461639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2V3O8
_chemical_formula_sum 'Ca2 V3 O8'
_cell_volume 163.19431979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.72388000 0.72388000 0.33759200 1
Ca Ca1 1 0.27612000 0.27612000 0.66240800 1
V V2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.73124600 0.26875400 0.00000000 1
V V4 1 0.26875400 0.73124600 0.00000000 1
O O5 1 0.39648100 0.39648100 0.95496600 1
O O6 1 0.60351900 0.60351900 0.04503400 1
O O7 1 0.90067400 0.90067400 0.89503100 1
O O8 1 0.09932600 0.09932600 0.10496900 1
O O9 1 0.32392700 0.88555700 0.61171000 1
O O10 1 0.88555700 0.32392700 0.61171000 1
O O11 1 0.11444300 0.67607300 0.38829000 1
O O12 1 0.67607300 0.11444300 0.38829000 1
|
# generated using pymatgen
data_Ca2V3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27077001
_cell_length_b 6.24551200
_cell_length_c 4.97037514
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.11223052
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2V3O8
_chemical_formula_sum 'Ca4 V6 O16'
_cell_volume 326.38863975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.27612000 0.00000000 0.33759200 1.0
Ca Ca1 1 0.22388000 0.50000000 0.66240800 1.0
Ca Ca2 1 0.77612000 0.50000000 0.33759200 1.0
Ca Ca3 1 0.72388000 0.00000000 0.66240800 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.26875400 0.00000000 1.0
V V6 1 0.00000000 0.73124600 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
V V8 1 0.50000000 0.76875400 0.00000000 1.0
V V9 1 0.50000000 0.23124600 0.00000000 1.0
O O10 1 0.10351900 0.50000000 0.95496600 1.0
O O11 1 0.39648100 0.00000000 0.04503400 1.0
O O12 1 0.09932600 0.00000000 0.89503100 1.0
O O13 1 0.40067400 0.50000000 0.10496900 1.0
O O14 1 0.39525800 0.28081500 0.61171000 1.0
O O15 1 0.39525800 0.71918500 0.61171000 1.0
O O16 1 0.10474200 0.78081500 0.38829000 1.0
O O17 1 0.10474200 0.21918500 0.38829000 1.0
O O18 1 0.60351900 0.00000000 0.95496600 1.0
O O19 1 0.89648100 0.50000000 0.04503400 1.0
O O20 1 0.59932600 0.50000000 0.89503100 1.0
O O21 1 0.90067400 0.00000000 0.10496900 1.0
O O22 1 0.89525800 0.78081500 0.61171000 1.0
O O23 1 0.89525800 0.21918500 0.61171000 1.0
O O24 1 0.60474200 0.28081500 0.38829000 1.0
O O25 1 0.60474200 0.71918500 0.38829000 1.0
|
[
[
2.397310745071561,
3.8869688693037565,
-0.34378518164555305
],
[
1.3150301083598506,
1.4826626570593928,
2.193439175744145
],
[
2.358623047162689,
0,
-0.7829780197907829
],
[
4.447173791214161,
1.4431099512362018,
-2.3795149676963483
],
[
3.9824131565426284,
3.9265215751269475,
-3.7795480677866244
],
[
-0.1859893742030311,
2.1289568772039877,
3.838135537553217
],
[
3.8983302276344425,
3.240674649159162,
-1.988481543454622
],
[
-0.409927417661691,
4.836287505375603,
2.272040633863265
],
[
4.122268271093104,
0.5333440209875462,
-0.42238663976467283
],
[
0.9417586155552627,
4.755114785591572,
-1.939104446805696
],
[
1.5061435459985406,
1.7393686314402361,
-0.23896565520778182
],
[
2.20619730743287,
3.6302628949229137,
2.088619649306377
],
[
2.7705822378761487,
0.6145167407715779,
3.788758440904289
]
] |
[
[
4.717246094325378,
0,
-1.5659560395815657
],
[
-1.0049052408939667,
5.3696315263631496,
-3.0271509563198413
],
[
0,
0,
6.44276099
]
] |
[
20,
20,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.862569
| 1.5229
| 0
| 12
| 12
|
[
"Ca",
"O",
"V"
] |
mp-1246430
|
mp-1246430
|
Zn3MoN4
|
# generated using pymatgen
data_Zn3MoN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57129300
_cell_length_b 5.68791200
_cell_length_c 5.36753700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3MoN4
_chemical_formula_sum 'Zn6 Mo2 N8'
_cell_volume 200.62208859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25148600 0.83214500 0.73097900 1
Zn Zn1 1 0.24851400 0.16785500 0.23097900 1
Zn Zn2 1 0.74851400 0.83214500 0.73097900 1
Zn Zn3 1 0.75148600 0.16785500 0.23097900 1
Zn Zn4 1 0.00000000 0.33408300 0.72971200 1
Zn Zn5 1 0.50000000 0.66591700 0.22971200 1
Mo Mo6 1 0.00000000 0.67029100 0.22930800 1
Mo Mo7 1 0.50000000 0.32970900 0.72930800 1
N N8 1 0.76336200 0.82651000 0.11360100 1
N N9 1 0.73663800 0.17349000 0.61360100 1
N N10 1 0.23663800 0.82651000 0.11360100 1
N N11 1 0.26336200 0.17349000 0.61360100 1
N N12 1 0.00000000 0.35772600 0.11305200 1
N N13 1 0.50000000 0.64227400 0.61305200 1
N N14 1 0.00000000 0.67148600 0.57802700 1
N N15 1 0.50000000 0.32851400 0.07802700 1
|
# generated using pymatgen
data_Zn3MoN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36753700
_cell_length_b 5.68791200
_cell_length_c 6.57129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3MoN4
_chemical_formula_sum 'Zn6 Mo2 N8'
_cell_volume 200.62208859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.73097900 0.83214500 0.25148600 1.0
Zn Zn1 1 0.23097900 0.16785500 0.24851400 1.0
Zn Zn2 1 0.73097900 0.83214500 0.74851400 1.0
Zn Zn3 1 0.23097900 0.16785500 0.75148600 1.0
Zn Zn4 1 0.72971200 0.33408300 0.00000000 1.0
Zn Zn5 1 0.22971200 0.66591700 0.50000000 1.0
Mo Mo6 1 0.22930800 0.67029100 0.00000000 1.0
Mo Mo7 1 0.72930800 0.32970900 0.50000000 1.0
N N8 1 0.11360100 0.82651000 0.76336200 1.0
N N9 1 0.61360100 0.17349000 0.73663800 1.0
N N10 1 0.11360100 0.82651000 0.23663800 1.0
N N11 1 0.61360100 0.17349000 0.26336200 1.0
N N12 1 0.11305200 0.35772600 0.00000000 1.0
N N13 1 0.61305200 0.64227400 0.50000000 1.0
N N14 1 0.57802700 0.67148600 0.00000000 1.0
N N15 1 0.07802700 0.32851400 0.50000000 1.0
|
[
[
1.443980171276999,
0.9547444687599992,
4.918704808602
],
[
4.127748671277,
4.73316753124,
4.938234691398001
],
[
1.4439801712769997,
0.9547444687599992,
1.6525881913980007
],
[
4.127748671277,
4.73316753124,
1.6330583086020005
],
[
1.450780840655999,
3.787677295304,
3.2076304943354117e-16
],
[
4.134549340655999,
1.900234704696,
3.2856465000000004
],
[
4.136717825603999,
1.875355777608,
3.6813333472059347e-16
],
[
1.4529493256039994,
3.8125562223919998,
3.2856465000000004
],
[
4.757779429263,
0.9867958528800002,
1.5550176329340004
],
[
2.074010929263,
4.70111614712,
1.7306288670660002
],
[
4.757779429263,
0.9867958528800002,
5.016275367066
],
[
2.074010929263,
4.70111614712,
4.840664132934
],
[
4.760726207075999,
3.6531979918879998,
6.571293000000001
],
[
2.0769577070759997,
2.034714008112,
3.2856465000000004
],
[
2.264955690501,
1.8685587227679998,
6.571293
],
[
4.948724190501,
3.819353277232,
3.2856465000000004
]
] |
[
[
5.367537,
0,
3.2866685031774933e-16
],
[
-3.48284161231591e-16,
5.687912,
3.48284161231591e-16
],
[
0,
0,
6.571293
]
] |
[
30,
30,
30,
30,
30,
30,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.362987
| 2.1347
| 0
| 31
| 31
|
[
"Mo",
"N",
"Zn"
] |
mp-1186208
|
mp-1186208
|
Nb2ReTc
|
# generated using pymatgen
data_Nb2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53075559
_cell_length_b 4.53075559
_cell_length_c 4.53075559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2ReTc
_chemical_formula_sum 'Nb2 Re1 Tc1'
_cell_volume 65.76531526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.25000000 0.25000000 1
Nb Nb1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nb2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40745600
_cell_length_b 6.40745600
_cell_length_c 6.40745600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2ReTc
_chemical_formula_sum 'Nb8 Re4 Tc4'
_cell_volume 263.06126145
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb1 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb3 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb4 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb5 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb6 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.50000000 0.00000000 1.0
Re Re9 1 0.00000000 0.00000000 0.50000000 1.0
Re Re10 1 0.50000000 0.50000000 0.50000000 1.0
Re Re11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9237494392783523,
2.774509836190637,
6.796133385000001
],
[
1.307916479759451,
0.9248366120635455,
2.265377795
],
[
2.615832959518902,
1.849673224127092,
4.53075559
],
[
0,
0,
0
]
] |
[
[
3.9237494392783523,
0,
2.2653777950000005
],
[
1.307916479759451,
3.699346448254182,
2.2653777950000005
],
[
0,
0,
4.53075559
]
] |
[
41,
41,
75,
43
] |
[
1,
1,
1
] | -0.297811
| 0
| 0
| 225
| 225
|
[
"Nb",
"Re",
"Tc"
] |
mp-7955
|
mp-7955
|
Li3Sb
|
# generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69002853
_cell_length_b 4.69002853
_cell_length_c 8.34724300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000742
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sb
_chemical_formula_sum 'Li6 Sb2'
_cell_volume 159.01006836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.91227900 1
Li Li1 1 0.66666700 0.33333300 0.41227900 1
Li Li2 1 0.00000000 0.00000000 0.25000000 1
Li Li3 1 0.00000000 0.00000000 0.75000000 1
Li Li4 1 0.33333300 0.66666700 0.58772100 1
Li Li5 1 0.66666700 0.33333300 0.08772100 1
Sb Sb6 1 0.66666700 0.33333300 0.75000000 1
Sb Sb7 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69002853
_cell_length_b 4.69002853
_cell_length_c 8.34724300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sb
_chemical_formula_sum 'Li6 Sb2'
_cell_volume 159.01008051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.91227900 1.0
Li Li1 1 0.66666667 0.33333333 0.41227900 1.0
Li Li2 1 0.00000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.75000000 1.0
Li Li4 1 0.33333333 0.66666667 0.58772100 1.0
Li Li5 1 0.66666667 0.33333333 0.08772100 1.0
Sb Sb6 1 0.66666667 0.33333333 0.75000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
2.3450140019989973,
1.3538946677658248,
0.7322285032030024
],
[
-1.801893005322741e-15,
2.7077893355316496,
4.9058500032030015
],
[
0,
0,
6.260432250000001
],
[
0,
0,
2.08681075
],
[
2.3450140019989973,
1.3538946677658248,
3.441392996797001
],
[
-1.801893005322741e-15,
2.7077893355316496,
7.615014496797002
],
[
-1.801893005322741e-15,
2.7077893355316496,
2.0868107500000006
],
[
2.3450140019989973,
1.3538946677658248,
6.260432250000002
]
] |
[
[
4.690028003997998,
0,
1.3285768043854487e-15
],
[
-2.345014001999001,
4.061684003297474,
2.871814213587133e-16
],
[
0,
0,
8.347243
]
] |
[
3,
3,
3,
3,
3,
3,
51,
51
] |
[
1,
1,
1
] | -0.676905
| 0.5664
| 0.008254
| 194
| 194
|
[
"Li",
"Sb"
] |
mp-1018095
|
mp-1018095
|
BaGaGeH
|
# generated using pymatgen
data_BaGaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37804149
_cell_length_b 4.37804149
_cell_length_c 5.26955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999227
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGeH
_chemical_formula_sum 'Ba1 Ga1 Ge1 H1'
_cell_volume 87.47111904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.00002100 1
Ga Ga1 1 0.00000000 0.00000000 0.55053300 1
Ge Ge2 1 0.66666700 0.33333300 0.44636300 1
H H3 1 0.00000000 0.00000000 0.88298300 1
|
# generated using pymatgen
data_BaGaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37804149
_cell_length_b 4.37804149
_cell_length_c 5.26955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGeH
_chemical_formula_sum 'Ba1 Ga1 Ge1 H1'
_cell_volume 87.47111229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.00002100 1.0
Ga Ga1 1 0.00000000 0.00000000 0.55053300 1.0
Ge Ge2 1 0.66666667 0.33333333 0.44636300 1.0
H H3 1 0.00000000 0.00000000 0.88298300 1.0
|
[
[
2.1890210007627906,
1.2638316671658494,
5.269448339261001
],
[
0,
0,
2.3684928750529997
],
[
1.54032186999625e-15,
2.527663334331699,
2.917422836083001
],
[
0,
0,
0.6166279855030008
]
] |
[
[
4.37804200152558,
0,
1.2401983627589896e-15
],
[
-2.1890210007627893,
3.7914950014975486,
2.6807772486314045e-16
],
[
0,
0,
5.269559
]
] |
[
56,
31,
32,
1
] |
[
1,
1,
1
] | -0.533891
| 0.208
| 0
| 156
| 156
|
[
"Ba",
"Ga",
"Ge",
"H"
] |
mp-22248
|
mp-22248
|
Eu(BO2)3
|
# generated using pymatgen
data_Eu(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43237864
_cell_length_b 6.43237864
_cell_length_c 6.45811829
_cell_angle_alpha 62.23768014
_cell_angle_beta 62.23768014
_cell_angle_gamma 79.19566590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(BO2)3
_chemical_formula_sum 'Eu2 B6 O12'
_cell_volume 209.08193122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.79483800 0.20516200 0.75000000 1
Eu Eu1 1 0.20516200 0.79483800 0.25000000 1
B B2 1 0.77763400 0.22236600 0.25000000 1
B B3 1 0.22236600 0.77763400 0.75000000 1
B B4 1 0.34035100 0.20535400 0.58470500 1
B B5 1 0.79464600 0.65964900 0.91529500 1
B B6 1 0.65964900 0.79464600 0.41529500 1
B B7 1 0.20535400 0.34035100 0.08470500 1
O O8 1 0.78026800 0.00982100 0.21265800 1
O O9 1 0.20942000 0.38394100 0.50341200 1
O O10 1 0.61605900 0.79058000 0.99658800 1
O O11 1 0.79058000 0.61605900 0.49658800 1
O O12 1 0.21424500 0.58329000 0.99103500 1
O O13 1 0.41671000 0.78575500 0.50896500 1
O O14 1 0.78575500 0.41671000 0.00896500 1
O O15 1 0.58329000 0.21424500 0.49103500 1
O O16 1 0.21973200 0.99017900 0.78734200 1
O O17 1 0.00982100 0.78026800 0.71265800 1
O O18 1 0.38394100 0.20942000 0.00341200 1
O O19 1 0.99017900 0.21973200 0.28734200 1
|
# generated using pymatgen
data_Eu(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91277600
_cell_length_b 8.19993000
_cell_length_c 6.45811829
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.19426847
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(BO2)3
_chemical_formula_sum 'Eu4 B12 O24'
_cell_volume 418.16386179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.20516200 0.25000000 1.0
Eu Eu1 1 0.00000000 0.79483800 0.75000000 1.0
Eu Eu2 1 0.50000000 0.70516200 0.25000000 1.0
Eu Eu3 1 0.50000000 0.29483800 0.75000000 1.0
B B4 1 0.00000000 0.22236600 0.75000000 1.0
B B5 1 0.00000000 0.77763400 0.25000000 1.0
B B6 1 0.77285250 0.43250150 0.41529500 1.0
B B7 1 0.22714750 0.43250150 0.08470500 1.0
B B8 1 0.22714750 0.56749850 0.58470500 1.0
B B9 1 0.77285250 0.56749850 0.91529500 1.0
B B10 1 0.50000000 0.72236600 0.75000000 1.0
B B11 1 0.50000000 0.27763400 0.25000000 1.0
B B12 1 0.27285250 0.93250150 0.41529500 1.0
B B13 1 0.72714750 0.93250150 0.08470500 1.0
B B14 1 0.72714750 0.06749850 0.58470500 1.0
B B15 1 0.27285250 0.06749850 0.91529500 1.0
O O16 1 0.89504450 0.11477650 0.78734200 1.0
O O17 1 0.79668050 0.58726050 0.49658800 1.0
O O18 1 0.20331950 0.58726050 0.00341200 1.0
O O19 1 0.20331950 0.41273950 0.50341200 1.0
O O20 1 0.89876750 0.68452250 0.00896500 1.0
O O21 1 0.10123250 0.68452250 0.49103500 1.0
O O22 1 0.10123250 0.31547750 0.99103500 1.0
O O23 1 0.89876750 0.31547750 0.50896500 1.0
O O24 1 0.10495550 0.88522350 0.21265800 1.0
O O25 1 0.89504450 0.88522350 0.28734200 1.0
O O26 1 0.79668050 0.41273950 0.99658800 1.0
O O27 1 0.10495550 0.11477650 0.71265800 1.0
O O28 1 0.39504450 0.61477650 0.78734200 1.0
O O29 1 0.29668050 0.08726050 0.49658800 1.0
O O30 1 0.70331950 0.08726050 0.00341200 1.0
O O31 1 0.70331950 0.91273950 0.50341200 1.0
O O32 1 0.39876750 0.18452250 0.00896500 1.0
O O33 1 0.60123250 0.18452250 0.49103500 1.0
O O34 1 0.60123250 0.81547750 0.99103500 1.0
O O35 1 0.39876750 0.81547750 0.50896500 1.0
O O36 1 0.60495550 0.38522350 0.21265800 1.0
O O37 1 0.39504450 0.38522350 0.28734200 1.0
O O38 1 0.29668050 0.91273950 0.99658800 1.0
O O39 1 0.60495550 0.61477650 0.71265800 1.0
|
[
[
4.480140913983195,
1.1669379657470946,
7.83982157293805
],
[
0.9972162165224004,
4.520947538133227,
4.610762427938051
],
[
4.3785253886860565,
1.2647923479558518,
4.61076242793805
],
[
1.098831741819539,
4.42309315592447,
7.8398215729380505
],
[
1.8931908662855557,
1.1680300397638397,
5.411153305131271
],
[
4.381526823888595,
3.7520079847491505,
10.268489840744829
],
[
3.5841662642200403,
4.519855464116482,
7.039430695744829
],
[
1.0958303066170003,
1.9358775191311715,
2.182094160131271
],
[
4.43912463510467,
0.055860723533608644,
3.740661139835013
],
[
1.1096204052614198,
2.1838124482453147,
5.028941967941057
],
[
3.3369274314530846,
4.496728521657705,
10.650701177935044
],
[
4.367736725244176,
3.5040730556350073,
7.421642032935043
],
[
1.0943087982716695,
3.317686735558353,
8.789821829891935
],
[
2.2032819096994847,
4.4692844741014826,
6.8898213159841655
],
[
4.383048332233926,
2.370198768321969,
3.6607621709841647
],
[
3.2740752208061106,
1.2186010297788394,
5.560762684891935
],
[
1.038232495400925,
5.632024780346714,
8.709922861041086
],
[
-0.11152501722063514,
4.438075046341691,
6.969720284835014
],
[
2.1404296990525107,
1.191156982222617,
1.7998828229410566
],
[
5.588882147726231,
1.249810457538631,
5.480863716041086
]
] |
[
[
5.691931451126392,
0,
2.9962328554380497
],
[
-0.21457432062079623,
5.687885503880322,
2.9962328554380506
],
[
0,
0,
6.45811829
]
] |
[
63,
63,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.957951
| 0
| 0
| 15
| 15
|
[
"B",
"Eu",
"O"
] |
mp-975578
|
mp-975578
|
Li2SnHg
|
# generated using pymatgen
data_Li2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76778344
_cell_length_b 4.76778344
_cell_length_c 4.76778344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnHg
_chemical_formula_sum 'Li2 Sn1 Hg1'
_cell_volume 76.63630622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74266400
_cell_length_b 6.74266400
_cell_length_c 6.74266400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnHg
_chemical_formula_sum 'Li8 Sn4 Hg4'
_cell_volume 306.54522535
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.129021578782759,
2.9196591580228732,
7.15167516
],
[
1.376340526260921,
0.9732197193409571,
2.383891720000001
],
[
0,
0,
0
],
[
2.7526810525218406,
1.9464394386819146,
4.7677834400000005
]
] |
[
[
4.129021578782759,
0,
2.3838917200000003
],
[
1.376340526260919,
3.892878877363832,
2.3838917200000003
],
[
0,
0,
4.767783439999999
]
] |
[
3,
3,
50,
80
] |
[
1,
1,
1
] | -0.33982
| 0
| 0.010015
| 225
| 225
|
[
"Li",
"Sn",
"Hg"
] |
mp-1207359
|
mp-1207359
|
CsMnSe2
|
# generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77363934
_cell_length_b 7.77363934
_cell_length_c 7.77363934
_cell_angle_alpha 148.97022641
_cell_angle_beta 148.97022641
_cell_angle_gamma 44.45513321
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnSe2
_chemical_formula_sum 'Cs1 Mn1 Se2'
_cell_volume 124.45407572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1
Se Se2 1 0.33904000 0.33904000 0.00000000 1
Se Se3 1 0.66096000 0.66096000 0.00000000 1
|
# generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15872200
_cell_length_b 4.15872200
_cell_length_c 14.39194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnSe2
_chemical_formula_sum 'Cs2 Mn2 Se4'
_cell_volume 248.90815144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.25000000 1.0
Se Se4 1 0.00000000 0.00000000 0.66096000 1.0
Se Se5 1 0.50000000 0.50000000 0.83904000 1.0
Se Se6 1 0.50000000 0.50000000 0.16096000 1.0
Se Se7 1 0.00000000 0.00000000 0.33904000 1.0
|
[
[
0,
0,
0
],
[
0.770187887062157,
2.9964490841075992,
2.7744083579859176
],
[
1.2538960527785434,
1.354554796634454,
4.516845501057473
],
[
2.4444759764172552,
2.6407106488423455,
1.031971214444748
]
] |
[
[
4.007182269669383,
0,
-1.1124113127185031
],
[
-0.308810240473585,
3.9952654454767993,
-1.1124113117792755
],
[
0,
0,
7.77363934
]
] |
[
55,
25,
34,
34
] |
[
1,
1,
1
] | -0.911522
| 0
| 0.046054
| 119
| 119
|
[
"Cs",
"Mn",
"Se"
] |
mp-979264
|
mp-979264
|
Te6RhCl3
|
# generated using pymatgen
data_Te6RhCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11152523
_cell_length_b 9.11152523
_cell_length_c 9.11152509
_cell_angle_alpha 107.63928843
_cell_angle_beta 107.63928843
_cell_angle_gamma 107.63929200
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6RhCl3
_chemical_formula_sum 'Te12 Rh2 Cl6'
_cell_volume 618.65386372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.82532200 0.81203500 0.07898900 1
Te Te1 1 0.81203500 0.07898900 0.82532200 1
Te Te2 1 0.07898900 0.82532200 0.81203500 1
Te Te3 1 0.68796500 0.67467800 0.42101100 1
Te Te4 1 0.42101100 0.68796500 0.67467800 1
Te Te5 1 0.67467800 0.42101100 0.68796500 1
Te Te6 1 0.17467800 0.18796500 0.92101100 1
Te Te7 1 0.18796500 0.92101100 0.17467800 1
Te Te8 1 0.92101100 0.17467800 0.18796500 1
Te Te9 1 0.31203500 0.32532200 0.57898900 1
Te Te10 1 0.57898900 0.31203500 0.32532200 1
Te Te11 1 0.32532200 0.57898900 0.31203500 1
Rh Rh12 1 0.75000000 0.75000000 0.75000000 1
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1
Cl Cl14 1 0.75000000 0.01483300 0.48516700 1
Cl Cl15 1 0.48516700 0.75000000 0.01483300 1
Cl Cl16 1 0.01483300 0.48516700 0.75000000 1
Cl Cl17 1 0.25000000 0.98516700 0.51483300 1
Cl Cl18 1 0.51483300 0.25000000 0.98516700 1
Cl Cl19 1 0.98516700 0.51483300 0.25000000 1
|
# generated using pymatgen
data_Te6RhCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.70896777
_cell_length_b 14.70896777
_cell_length_c 9.90544438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6RhCl3
_chemical_formula_sum 'Te36 Rh6 Cl18'
_cell_volume 1855.96160806
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.25320667 0.49312633 0.57211533 1.0
Te Te1 1 0.23991967 0.74679333 0.57211533 1.0
Te Te2 1 0.50687367 0.76008033 0.57211533 1.0
Te Te3 1 0.09341367 0.17354033 0.59455133 1.0
Te Te4 1 0.82645967 0.91987333 0.59455133 1.0
Te Te5 1 0.08012667 0.90658633 0.59455133 1.0
Te Te6 1 0.74679333 0.50687367 0.42788467 1.0
Te Te7 1 0.76008033 0.25320667 0.42788467 1.0
Te Te8 1 0.49312633 0.23991967 0.42788467 1.0
Te Te9 1 0.90658633 0.82645967 0.40544867 1.0
Te Te10 1 0.17354033 0.08012667 0.40544867 1.0
Te Te11 1 0.91987333 0.09341367 0.40544867 1.0
Te Te12 1 0.91987333 0.82645967 0.90544867 1.0
Te Te13 1 0.90658633 0.08012667 0.90544867 1.0
Te Te14 1 0.17354033 0.09341367 0.90544867 1.0
Te Te15 1 0.76008033 0.50687367 0.92788467 1.0
Te Te16 1 0.49312633 0.25320667 0.92788467 1.0
Te Te17 1 0.74679333 0.23991967 0.92788467 1.0
Te Te18 1 0.41346000 0.84020700 0.76121800 1.0
Te Te19 1 0.42674700 0.58654000 0.76121800 1.0
Te Te20 1 0.15979300 0.57325300 0.76121800 1.0
Te Te21 1 0.57325300 0.15979300 0.73878200 1.0
Te Te22 1 0.84020700 0.41346000 0.73878200 1.0
Te Te23 1 0.58654000 0.42674700 0.73878200 1.0
Te Te24 1 0.58654000 0.15979300 0.23878200 1.0
Te Te25 1 0.57325300 0.41346000 0.23878200 1.0
Te Te26 1 0.84020700 0.42674700 0.23878200 1.0
Te Te27 1 0.42674700 0.84020700 0.26121800 1.0
Te Te28 1 0.15979300 0.58654000 0.26121800 1.0
Te Te29 1 0.41346000 0.57325300 0.26121800 1.0
Te Te30 1 0.08012667 0.17354033 0.09455133 1.0
Te Te31 1 0.09341367 0.91987333 0.09455133 1.0
Te Te32 1 0.82645967 0.90658633 0.09455133 1.0
Te Te33 1 0.23991967 0.49312633 0.07211533 1.0
Te Te34 1 0.50687367 0.74679333 0.07211533 1.0
Te Te35 1 0.25320667 0.76008033 0.07211533 1.0
Rh Rh36 1 0.00000000 0.00000000 0.75000000 1.0
Rh Rh37 1 0.00000000 0.00000000 0.25000000 1.0
Rh Rh38 1 0.66666667 0.33333333 0.08333333 1.0
Rh Rh39 1 0.66666667 0.33333333 0.58333333 1.0
Rh Rh40 1 0.33333333 0.66666667 0.41666667 1.0
Rh Rh41 1 0.33333333 0.66666667 0.91666667 1.0
Cl Cl42 1 0.33333333 0.93149967 0.41666667 1.0
Cl Cl43 1 0.06850033 0.40183367 0.41666667 1.0
Cl Cl44 1 0.59816633 0.66666667 0.41666667 1.0
Cl Cl45 1 0.66666667 0.06850033 0.58333333 1.0
Cl Cl46 1 0.93149967 0.59816633 0.58333333 1.0
Cl Cl47 1 0.40183367 0.33333333 0.58333333 1.0
Cl Cl48 1 0.00000000 0.26483300 0.75000000 1.0
Cl Cl49 1 0.73516700 0.73516700 0.75000000 1.0
Cl Cl50 1 0.26483300 0.00000000 0.75000000 1.0
Cl Cl51 1 0.33333333 0.40183367 0.91666667 1.0
Cl Cl52 1 0.59816633 0.93149967 0.91666667 1.0
Cl Cl53 1 0.06850033 0.66666667 0.91666667 1.0
Cl Cl54 1 0.66666667 0.59816633 0.08333333 1.0
Cl Cl55 1 0.40183367 0.06850033 0.08333333 1.0
Cl Cl56 1 0.93149967 0.33333333 0.08333333 1.0
Cl Cl57 1 0.00000000 0.73516700 0.25000000 1.0
Cl Cl58 1 0.26483300 0.26483300 0.25000000 1.0
Cl Cl59 1 0.73516700 0.00000000 0.25000000 1.0
|
[
[
0.9726885368828256,
1.3658989814012465,
7.390555456500343
],
[
7.287661522301152,
1.4697970095781105,
-1.4703060411032012
],
[
-1.9602043738886081,
7.201868505245896,
-1.3125557249324589
],
[
1.6468336810533857,
2.4399654716766714,
3.515726511312791
],
[
0.5236691361479762,
4.52741893851845,
0.504057251729471
],
[
3.7992966799577497,
2.5438634998535363,
0.34630693555872827
],
[
3.935289536098967,
6.453625981108319,
-3.801041700874074
],
[
-2.37968344931936,
6.349727952931454,
5.059819796729471
],
[
6.8681824468703985,
0.6176564572636686,
4.90206948055873
],
[
3.2611443919284087,
5.379559490832892,
0.07378724431347879
],
[
4.384308936833817,
3.2921060239911135,
3.0854565038967996
],
[
1.1086813930240431,
5.2756614626560285,
3.243206820067541
],
[
1.2269945182454485,
1.9548812406273919,
0.8973784389065669
],
[
3.680983554736344,
5.864643721882173,
2.6921353167197024
],
[
7.610544859949007,
1.9548812406273919,
1.280610709737771
],
[
0.2272098127881864,
4.025749495023687,
6.864665590888499
],
[
0.7512069549809433,
7.70353794874066,
-1.863627228280298
],
[
-2.7025667869672145,
5.864643721882173,
2.3089030458884987
],
[
4.680768260193605,
3.7937754674858786,
-3.2751518352622293
],
[
4.156771118000849,
0.11598701376890425,
5.453140983906568
]
] |
[
[
8.683129604162808,
0,
-2.7610056671868652
],
[
-3.775151531181016,
7.819524962509564,
-2.7610056671868652
],
[
0,
0,
9.11152509
]
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.578193
| 1.1951
| 0.077812
| 167
| 167
|
[
"Cl",
"Rh",
"Te"
] |
mp-6553
|
mp-6553
|
LiSc(SiO3)2
|
# generated using pymatgen
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73017277
_cell_length_b 6.73017277
_cell_length_c 5.41369888
_cell_angle_alpha 74.86759638
_cell_angle_beta 74.86759638
_cell_angle_gamma 84.68590674
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc(SiO3)2
_chemical_formula_sum 'Li2 Sc2 Si4 O12'
_cell_volume 228.42519154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75242700 0.24757300 0.25000000 1
Li Li1 1 0.24757300 0.75242700 0.75000000 1
Sc Sc2 1 0.10780200 0.89219800 0.25000000 1
Sc Sc3 1 0.89219800 0.10780200 0.75000000 1
Si Si4 1 0.21152800 0.38467800 0.22154200 1
Si Si5 1 0.78847200 0.61532200 0.77845800 1
Si Si6 1 0.38467800 0.21152800 0.72154200 1
Si Si7 1 0.61532200 0.78847200 0.27845800 1
O O8 1 0.64313400 0.65097800 0.06002200 1
O O9 1 0.65097800 0.64313400 0.56002200 1
O O10 1 0.35686600 0.34902200 0.93997800 1
O O11 1 0.34902200 0.35686600 0.43997800 1
O O12 1 0.20531500 0.03558000 0.84193600 1
O O13 1 0.87533900 0.37993200 0.84484800 1
O O14 1 0.79468500 0.96442000 0.15806400 1
O O15 1 0.03558000 0.20531500 0.34193600 1
O O16 1 0.96442000 0.79468500 0.65806400 1
O O17 1 0.12466100 0.62006800 0.15515200 1
O O18 1 0.37993200 0.87533900 0.34484800 1
O O19 1 0.62006800 0.12466100 0.65515200 1
|
# generated using pymatgen
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94889600
_cell_length_b 9.06644200
_cell_length_c 5.41369888
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.68242645
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc(SiO3)2
_chemical_formula_sum 'Li4 Sc4 Si8 O24'
_cell_volume 456.85038263
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.24757300 0.75000000 1.0
Li Li1 1 0.00000000 0.75242700 0.25000000 1.0
Li Li2 1 0.50000000 0.74757300 0.75000000 1.0
Li Li3 1 0.50000000 0.25242700 0.25000000 1.0
Sc Sc4 1 0.00000000 0.89219800 0.75000000 1.0
Sc Sc5 1 0.00000000 0.10780200 0.25000000 1.0
Sc Sc6 1 0.50000000 0.39219800 0.75000000 1.0
Sc Sc7 1 0.50000000 0.60780200 0.25000000 1.0
Si Si8 1 0.79810300 0.58657500 0.77845800 1.0
Si Si9 1 0.20189700 0.41342500 0.22154200 1.0
Si Si10 1 0.79810300 0.41342500 0.27845800 1.0
Si Si11 1 0.20189700 0.58657500 0.72154200 1.0
Si Si12 1 0.29810300 0.08657500 0.77845800 1.0
Si Si13 1 0.70189700 0.91342500 0.22154200 1.0
Si Si14 1 0.29810300 0.91342500 0.27845800 1.0
Si Si15 1 0.70189700 0.08657500 0.72154200 1.0
O O16 1 0.14705600 0.50392200 0.93997800 1.0
O O17 1 0.14705600 0.49607800 0.43997800 1.0
O O18 1 0.85294400 0.49607800 0.06002200 1.0
O O19 1 0.85294400 0.50392200 0.56002200 1.0
O O20 1 0.62044750 0.41513250 0.15806400 1.0
O O21 1 0.12763550 0.25229650 0.15515200 1.0
O O22 1 0.37955250 0.58486750 0.84193600 1.0
O O23 1 0.62044750 0.58486750 0.65806400 1.0
O O24 1 0.37955250 0.41513250 0.34193600 1.0
O O25 1 0.87236450 0.74770350 0.84484800 1.0
O O26 1 0.12763550 0.74770350 0.65515200 1.0
O O27 1 0.87236450 0.25229650 0.34484800 1.0
O O28 1 0.64705600 0.00392200 0.93997800 1.0
O O29 1 0.64705600 0.99607800 0.43997800 1.0
O O30 1 0.35294400 0.99607800 0.06002200 1.0
O O31 1 0.35294400 0.00392200 0.56002200 1.0
O O32 1 0.12044750 0.91513250 0.15806400 1.0
O O33 1 0.62763550 0.75229650 0.15515200 1.0
O O34 1 0.87955250 0.08486750 0.84193600 1.0
O O35 1 0.12044750 0.08486750 0.65806400 1.0
O O36 1 0.87955250 0.91513250 0.34193600 1.0
O O37 1 0.37236450 0.24770350 0.84484800 1.0
O O38 1 0.62763550 0.24770350 0.65515200 1.0
O O39 1 0.37236450 0.75229650 0.34484800 1.0
|
[
[
5.162088990898342,
4.886686062065625,
3.195147186891264
],
[
1.7153522008268998,
1.6078789416697874,
5.571592689827634
],
[
4.09751560979781,
0.7001270965326838,
7.131778209566988
],
[
2.7799255819274307,
5.7944379072027274,
1.634961667151911
],
[
5.08438628901247,
3.9962487272284806,
6.790249076745821
],
[
1.7930549027127702,
2.4983162765069307,
1.9764907999730794
],
[
2.757347014053977,
5.120782657625268,
5.026222863726042
],
[
4.120094177671265,
1.3737823461101444,
3.7405170129928558
],
[
5.4887023236294965,
2.266746066733741,
3.947744385569657
],
[
2.8886665509611644,
2.3176894346230417,
3.1932178472978854
],
[
1.3887388680957444,
4.227818937001671,
4.818995491149242
],
[
3.9887746407640763,
4.1768755691123705,
5.573522029421014
],
[
2.4187417684120462,
6.263488380902506,
6.172891792094405
],
[
1.8348396389241581,
4.0270719327362094,
1.444758207068831
],
[
4.4586994233131945,
0.2310766228329056,
2.5938480846244945
],
[
4.751420784454827,
5.161133389993475,
7.9160630973112935
],
[
2.1260204072704147,
1.3334316137419362,
0.8506767794076053
],
[
5.042601552801083,
2.4674930709992027,
7.321981669650069
],
[
3.629683879446641,
0.8096189679306603,
5.176761001006832
],
[
3.247757312278601,
5.684946035804751,
3.589978875712067
]
] |
[
[
5.225979673632503,
0,
1.4132487445928172
],
[
1.6514615180927374,
6.494565003735412,
0.6233183621260827
],
[
0,
0,
6.730172769999999
]
] |
[
3,
3,
21,
21,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.340783
| 4.9479
| 0.001167
| 15
| 15
|
[
"Li",
"O",
"Sc",
"Si"
] |
mp-1189832
|
mp-1189832
|
Eu5(ZrS4)3
|
# generated using pymatgen
data_Eu5(ZrS4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72810177
_cell_length_b 11.72810177
_cell_length_c 3.91315500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5(ZrS4)3
_chemical_formula_sum 'Eu5 Zr3 S12'
_cell_volume 466.13653075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.28359900 0.28359900 0.00000000 1
Eu Eu1 1 0.71640100 0.00000000 0.00000000 1
Eu Eu2 1 0.00000000 0.71640100 0.00000000 1
Eu Eu3 1 0.66666700 0.33333300 0.00000000 1
Eu Eu4 1 0.33333300 0.66666700 0.00000000 1
Zr Zr5 1 0.67352600 0.67352600 0.50000000 1
Zr Zr6 1 0.32647400 0.00000000 0.50000000 1
Zr Zr7 1 0.00000000 0.32647400 0.50000000 1
S S8 1 0.74790000 0.19486700 0.50000000 1
S S9 1 0.80513300 0.55303300 0.50000000 1
S S10 1 0.44696700 0.25210000 0.50000000 1
S S11 1 0.19486700 0.74790000 0.50000000 1
S S12 1 0.55303300 0.80513300 0.50000000 1
S S13 1 0.25210000 0.44696700 0.50000000 1
S S14 1 0.82223500 0.82223500 0.00000000 1
S S15 1 0.17776500 0.00000000 0.00000000 1
S S16 1 0.00000000 0.17776500 0.00000000 1
S S17 1 0.53123200 0.53123200 0.00000000 1
S S18 1 0.46876800 0.00000000 0.00000000 1
S S19 1 0.00000000 0.46876800 0.00000000 1
|
# generated using pymatgen
data_Eu5(ZrS4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72810177
_cell_length_b 11.72810177
_cell_length_c 3.91315500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5(ZrS4)3
_chemical_formula_sum 'Eu5 Zr3 S12'
_cell_volume 466.13652486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.28359900 0.28359900 0.00000000 1.0
Eu Eu1 1 0.71640100 0.00000000 0.00000000 1.0
Eu Eu2 1 0.00000000 0.71640100 0.00000000 1.0
Eu Eu3 1 0.66666667 0.33333333 0.00000000 1.0
Eu Eu4 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr5 1 0.67352600 0.67352600 0.50000000 1.0
Zr Zr6 1 0.32647400 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.32647400 0.50000000 1.0
S S8 1 0.74790000 0.19486700 0.50000000 1.0
S S9 1 0.80513300 0.55303300 0.50000000 1.0
S S10 1 0.44696700 0.25210000 0.50000000 1.0
S S11 1 0.19486700 0.74790000 0.50000000 1.0
S S12 1 0.55303300 0.80513300 0.50000000 1.0
S S13 1 0.25210000 0.44696700 0.50000000 1.0
S S14 1 0.82223500 0.82223500 0.00000000 1.0
S S15 1 0.17776500 0.00000000 0.00000000 1.0
S S16 1 0.00000000 0.17776500 0.00000000 1.0
S S17 1 0.53123200 0.53123200 0.00000000 1.0
S S18 1 0.46876800 0.00000000 0.00000000 1.0
S S19 1 0.00000000 0.46876800 0.00000000 1.0
|
[
[
3.913155000000003,
7.276366182075127,
7.527089684299675
],
[
3.913155000000001,
2.8804680240121443,
1.6630389005738972
],
[
3.888613752161627e-15,
10.15683420608727,
2.537972717133111
],
[
1.296204584053876e-15,
3.3856114020290904,
5.864050807001115
],
[
2.592409168107752e-15,
6.771222804058181,
-1.5599777299050713e-7
],
[
1.9565775000000014,
3.315942290598136,
9.813641544976685
],
[
1.9565775000000027,
6.840891915489135,
3.949590578767677
],
[
1.9565775,
5.67822169209547e-17,
3.82892029725898
],
[
1.956577500000001,
2.5605379033546005,
3.763747176732533
],
[
1.9565775000000007,
1.9792318112376082,
7.628737264377478
],
[
1.9565775000000023,
5.61706449149506,
6.199667979893331
],
[
1.9565775000000032,
8.177602394849663,
1.764686236577274
],
[
1.9565775000000019,
4.539769714592209,
0.33561711971242103
],
[
1.956577500000003,
7.596296302732669,
-2.100303824283011
],
[
6.912594236530115e-16,
1.8055296326451031,
-1.0424230471684406
],
[
3.9131550000000033,
8.351304573442166,
4.821627687027733
],
[
3.888613752161627e-15,
10.15683420608727,
-3.7792051078526083
],
[
1.8228576913733017e-15,
4.761198857119117,
8.979222255050175
],
[
3.9131550000000024,
5.395635348968152,
3.115171355433807
],
[
3.913155,
1.400309520185794e-16,
5.49775881051936
]
] |
[
[
3.913155,
0,
2.3961163726587305e-16
],
[
3.888613752161627e-15,
10.15683420608727,
-5.864051118996659
],
[
0,
0,
11.72810177
]
] |
[
63,
63,
63,
63,
63,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.099951
| 0
| 0
| 189
| 189
|
[
"Eu",
"S",
"Zr"
] |
mp-1666963
|
mp-1666963
|
La2MnCrO6
|
# generated using pymatgen
data_La2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63088313
_cell_length_b 7.76322092
_cell_length_c 5.72190666
_cell_angle_alpha 89.53858595
_cell_angle_beta 86.78795084
_cell_angle_gamma 89.54858032
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MnCrO6
_chemical_formula_sum 'La4 Mn2 Cr2 O12'
_cell_volume 249.71826839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.48751700 0.74957100 0.54318800 1
La La1 1 0.00546900 0.75014700 0.04342900 1
La La2 1 0.51252300 0.25042600 0.45672500 1
La La3 1 0.99462700 0.24989500 0.95658300 1
Mn Mn4 1 0.00007700 0.50003300 0.50005800 1
Mn Mn5 1 0.49995100 0.99999400 0.00006600 1
Cr Cr6 1 0.50001300 0.50003400 0.00001500 1
Cr Cr7 1 0.99989700 0.99993500 0.50015500 1
O O8 1 0.70448800 0.04511100 0.71304900 1
O O9 1 0.77816500 0.45594000 0.19608600 1
O O10 1 0.29547800 0.95484500 0.28695600 1
O O11 1 0.22184600 0.54406800 0.80385300 1
O O12 1 0.28815700 0.54174200 0.29662400 1
O O13 1 0.19892900 0.95449500 0.77758600 1
O O14 1 0.71187800 0.45822500 0.70335600 1
O O15 1 0.80110300 0.04550900 0.22242200 1
O O16 1 0.91740400 0.74650800 0.47801700 1
O O17 1 0.58387000 0.75408000 0.97628700 1
O O18 1 0.08244300 0.25350700 0.52182300 1
O O19 1 0.41616600 0.24593900 0.02372100 1
|
# generated using pymatgen
data_La2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63088313
_cell_length_b 5.72190666
_cell_length_c 7.76322092
_cell_angle_alpha 89.53858595
_cell_angle_beta 89.54858032
_cell_angle_gamma 86.78795084
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MnCrO6
_chemical_formula_sum 'La4 Mn2 Cr2 O12'
_cell_volume 249.71826835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.51248300 0.45681200 0.25042900 1.0
La La1 1 0.99453100 0.95657100 0.24985300 1.0
La La2 1 0.48751700 0.54318800 0.74957100 1.0
La La3 1 0.00546900 0.04342900 0.75014700 1.0
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.29551200 0.28695100 0.95488900 1.0
O O9 1 0.22183500 0.80391400 0.54406000 1.0
O O10 1 0.70448800 0.71304900 0.04511100 1.0
O O11 1 0.77816500 0.19608600 0.45594000 1.0
O O12 1 0.71184300 0.70337600 0.45825800 1.0
O O13 1 0.80107100 0.22241400 0.04550500 1.0
O O14 1 0.28815700 0.29662400 0.54174200 1.0
O O15 1 0.19892900 0.77758600 0.95449500 1.0
O O16 1 0.08259600 0.52198300 0.25349200 1.0
O O17 1 0.41613000 0.02371300 0.24592000 1.0
O O18 1 0.91740400 0.47801700 0.74650800 1.0
O O19 1 0.58387000 0.97628700 0.75408000 1.0
|
[
[
3.0319380734936745,
2.609653452992208,
1.9879209035182948
],
[
5.906259476102833,
5.464652446043907,
2.0278632845543005
],
[
2.918826680835497,
3.1035950887330928,
5.865768585232228
],
[
0.04415825343599946,
0.2480305332796923,
5.8254698130417895
],
[
5.790383102420355,
2.856044426582118,
3.948751665595224
],
[
3.1358627071596485,
5.712374490740853,
0.06830679857868951
],
[
3.1355299361828037,
5.712665841069002,
3.9496063292146384
],
[
0.16065720253341637,
2.8554902896834804,
0.02354160084189232
],
[
1.7558390257582295,
1.6392797649570654,
7.439346782701743
],
[
1.5065446691120803,
4.592560935371177,
4.270543099623619
],
[
4.1953129376440685,
4.07344320362726,
0.41466004175647597
],
[
4.444375049161908,
1.120539074814283,
3.583061082193013
],
[
4.233439140237467,
4.018212321812578,
3.6215491886873767
],
[
4.581826098168055,
1.2705959193143108,
0.39905265799750966
],
[
1.7173323106317453,
1.6946534655600567,
4.232370331208717
],
[
1.3689532777210258,
4.442109911015418,
7.454578465600693
],
[
0.632241005194416,
2.9819591831064667,
1.9956312012238744
],
[
2.350700848361623,
0.13546647708642545,
1.9286851194831836
],
[
5.319633854373091,
2.7317063894806943,
5.857930475562305
],
[
3.6000560046940078,
5.577239353243303,
5.924829378345555
]
] |
[
[
5.630708362777731,
0,
0.044363916232945784
],
[
0.3202537578090217,
5.712751532341987,
0.046079128527284394
],
[
0,
0,
7.76322092
]
] |
[
57,
57,
57,
57,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.083515
| 0.9733
| 0.079759
| 2
| 2
|
[
"Cr",
"La",
"Mn",
"O"
] |
mp-1079175
|
mp-1079175
|
MgGaAu2
|
# generated using pymatgen
data_MgGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46489209
_cell_length_b 4.46489209
_cell_length_c 8.69577400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGaAu2
_chemical_formula_sum 'Mg2 Ga2 Au4'
_cell_volume 150.12769061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.25000000 1
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Au Au4 1 0.33333300 0.66666700 0.41054800 1
Au Au5 1 0.66666700 0.33333300 0.58945200 1
Au Au6 1 0.66666700 0.33333300 0.91054800 1
Au Au7 1 0.33333300 0.66666700 0.08945200 1
|
# generated using pymatgen
data_MgGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46489209
_cell_length_b 4.46489209
_cell_length_c 8.69577400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGaAu2
_chemical_formula_sum 'Mg2 Ga2 Au4'
_cell_volume 150.12769267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.33333333 0.66666667 0.41054800 1.0
Au Au5 1 0.66666667 0.33333333 0.58945200 1.0
Au Au6 1 0.66666667 0.33333333 0.91054800 1.0
Au Au7 1 0.33333333 0.66666667 0.08945200 1.0
|
[
[
-7.315464530270617e-16,
2.577806667208085,
6.521830500000001
],
[
2.2324460004586983,
1.2889033336040423,
2.173943500000001
],
[
0,
0,
4.347887
],
[
0,
0,
0
],
[
2.2324460004586983,
1.2889033336040423,
5.125741375848
],
[
-7.315464530270617e-16,
2.577806667208085,
3.570032624152001
],
[
-7.315464530270617e-16,
2.577806667208085,
0.7778543758480004
],
[
2.2324460004586983,
1.2889033336040423,
7.917919624152002
]
] |
[
[
4.464892000917397,
0,
1.2648009652497415e-15
],
[
-2.2324460004586997,
3.8667100008121276,
2.733957903278418e-16
],
[
0,
0,
8.695774
]
] |
[
12,
12,
31,
31,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.429713
| 0
| 0
| 194
| 194
|
[
"Au",
"Ga",
"Mg"
] |
mp-1226673
|
mp-1226673
|
CeZnNi4
|
# generated using pymatgen
data_CeZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00536367
_cell_length_b 5.00536367
_cell_length_c 3.91689100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999566
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnNi4
_chemical_formula_sum 'Ce1 Zn1 Ni4'
_cell_volume 84.98522161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.33333300 0.66666700 0.00000000 1
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.99545200 0.49772600 0.50000000 1
Ni Ni4 1 0.50227400 0.49772600 0.50000000 1
Ni Ni5 1 0.50227400 0.00454800 0.50000000 1
|
# generated using pymatgen
data_CeZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00536367
_cell_length_b 5.00536367
_cell_length_c 3.91689100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnNi4
_chemical_formula_sum 'Ce1 Zn1 Ni4'
_cell_volume 84.98521784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.99545200 0.49772600 0.50000000 1.0
Ni Ni4 1 0.50227400 0.49772600 0.50000000 1.0
Ni Ni5 1 0.50227400 0.00454800 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.916891000000001,
2.8898481886473757,
-2.1889816229986818e-7
],
[
3.9168910000000006,
1.4449240943236885,
2.5026817255509197
],
[
1.9584455,
0.019714544342953343,
2.5026818335066765
],
[
1.958445500000001,
2.1575288693140555,
3.7369492935946704
],
[
1.958445500000001,
2.157528869314056,
1.2684140495514102
]
] |
[
[
3.916891,
0,
2.3984040128795377e-16
],
[
1.6595973479559128e-15,
4.3347722829710635,
-2.5026821633472447
],
[
0,
0,
5.005363670000001
]
] |
[
58,
30,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.336467
| 0
| 0.008066
| 187
| 187
|
[
"Ce",
"Ni",
"Zn"
] |
mp-1114539
|
mp-1114539
|
KRb2InBr6
|
# generated using pymatgen
data_KRb2InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26471497
_cell_length_b 8.26471497
_cell_length_c 8.26471497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InBr6
_chemical_formula_sum 'K1 Rb2 In1 Br6'
_cell_volume 399.17988012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76858100 0.23141900 0.23141900 1
Br Br5 1 0.23141900 0.23141900 0.76858100 1
Br Br6 1 0.23141900 0.76858100 0.76858100 1
Br Br7 1 0.23141900 0.76858100 0.23141900 1
Br Br8 1 0.76858100 0.23141900 0.76858100 1
Br Br9 1 0.76858100 0.76858100 0.23141900 1
|
# generated using pymatgen
data_KRb2InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.68807200
_cell_length_b 11.68807200
_cell_length_c 11.68807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InBr6
_chemical_formula_sum 'K4 Rb8 In4 Br24'
_cell_volume 1596.71952036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23141900 0.00000000 1.0
Br Br17 1 0.73141900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76858100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73141900 1.0
Br Br20 1 0.00000000 0.50000000 0.26858100 1.0
Br Br21 1 0.76858100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73141900 0.50000000 1.0
Br Br23 1 0.73141900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26858100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23141900 1.0
Br Br26 1 0.00000000 0.00000000 0.76858100 1.0
Br Br27 1 0.76858100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23141900 0.50000000 1.0
Br Br29 1 0.23141900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76858100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23141900 1.0
Br Br32 1 0.50000000 0.50000000 0.76858100 1.0
Br Br33 1 0.26858100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73141900 0.00000000 1.0
Br Br35 1 0.23141900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26858100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73141900 1.0
Br Br38 1 0.50000000 0.00000000 0.26858100 1.0
Br Br39 1 0.26858100 0.50000000 0.00000000 1.0
|
[
[
4.771635412705028,
3.374055757673597,
8.26471497
],
[
2.3858177063525146,
1.687027878836797,
4.132357485
],
[
7.1574531190575446,
5.0610836365103955,
12.397072455
],
[
0,
0,
0
],
[
3.490064801925299,
5.1864702965770615,
6.044969558642431
],
[
2.208494191145571,
1.5616412187701325,
8.26471497
],
[
6.053206023484757,
1.5616412187701318,
10.48446038135757
],
[
3.4900648019253,
5.186470296577061,
10.484460381357572
],
[
6.053206023484758,
1.5616412187701325,
6.044969558642431
],
[
7.334776634264487,
5.1864702965770615,
8.26471497
]
] |
[
[
7.1574531190575446,
0,
4.132357485000001
],
[
2.385817706352515,
6.748111515347194,
4.132357485000001
],
[
0,
0,
8.26471497
]
] |
[
19,
37,
37,
49,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.699777
| 2.3924
| 0.043991
| 225
| 225
|
[
"Br",
"In",
"K",
"Rb"
] |
mp-1226947
|
mp-1226947
|
Ce4Bi8Pd3
|
# generated using pymatgen
data_Ce4Bi8Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67526100
_cell_length_b 4.67526100
_cell_length_c 19.20934400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Bi8Pd3
_chemical_formula_sum 'Ce4 Bi8 Pd3'
_cell_volume 419.87909779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.11171600 1
Ce Ce1 1 0.50000000 0.00000000 0.61629300 1
Ce Ce2 1 0.00000000 0.50000000 0.88828400 1
Ce Ce3 1 0.00000000 0.50000000 0.38370700 1
Bi Bi4 1 0.50000000 0.00000000 0.92014300 1
Bi Bi5 1 0.50000000 0.00000000 0.41253900 1
Bi Bi6 1 0.00000000 0.50000000 0.07985700 1
Bi Bi7 1 0.00000000 0.50000000 0.58746100 1
Bi Bi8 1 0.50000000 0.50000000 0.75064000 1
Bi Bi9 1 0.50000000 0.50000000 0.24936000 1
Bi Bi10 1 0.00000000 0.00000000 0.75046500 1
Bi Bi11 1 0.00000000 0.00000000 0.24953500 1
Pd Pd12 1 0.50000000 0.50000000 0.50000000 1
Pd Pd13 1 0.00000000 0.00000000 0.00000000 1
Pd Pd14 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce4Bi8Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67526100
_cell_length_b 4.67526100
_cell_length_c 19.20934400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Bi8Pd3
_chemical_formula_sum 'Ce4 Bi8 Pd3'
_cell_volume 419.87909779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.11171600 1.0
Ce Ce1 1 0.50000000 0.00000000 0.61629300 1.0
Ce Ce2 1 0.00000000 0.50000000 0.88828400 1.0
Ce Ce3 1 0.00000000 0.50000000 0.38370700 1.0
Bi Bi4 1 0.50000000 0.00000000 0.92014300 1.0
Bi Bi5 1 0.50000000 0.00000000 0.41253900 1.0
Bi Bi6 1 0.00000000 0.50000000 0.07985700 1.0
Bi Bi7 1 0.00000000 0.50000000 0.58746100 1.0
Bi Bi8 1 0.50000000 0.50000000 0.75064000 1.0
Bi Bi9 1 0.50000000 0.50000000 0.24936000 1.0
Bi Bi10 1 0.00000000 0.00000000 0.75046500 1.0
Bi Bi11 1 0.00000000 0.00000000 0.24953500 1.0
Pd Pd12 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd14 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.3376305,
0,
2.1459910743040003
],
[
2.3376305,
0,
11.838584241792
],
[
-1.4313858547071133e-16,
2.3376305,
17.063352925696
],
[
-1.4313858547071133e-16,
2.3376305,
7.370759758208001
],
[
2.3376305,
0,
17.675343416192003
],
[
2.3376305,
0,
7.9246035644160004
],
[
-1.4313858547071133e-16,
2.3376305,
1.5340005838080002
],
[
-1.4313858547071133e-16,
2.3376305,
11.284740435584002
],
[
2.3376305,
2.3376305,
14.41930198016
],
[
2.3376305,
2.3376305,
4.79004201984
],
[
0,
0,
14.415940344960003
],
[
0,
0,
4.7934036550400005
],
[
2.3376305,
2.3376305,
9.604672
],
[
0,
0,
0
],
[
0,
0,
9.604672
]
] |
[
[
4.675261,
0,
2.8627717094142267e-16
],
[
-2.8627717094142267e-16,
4.675261,
2.8627717094142267e-16
],
[
0,
0,
19.209344
]
] |
[
58,
58,
58,
58,
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46
] |
[
1,
1,
1
] | -0.636065
| 0
| 0.009567
| 115
| 115
|
[
"Bi",
"Ce",
"Pd"
] |
mp-787
|
mp-787
|
U3P4
|
# generated using pymatgen
data_U3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08167852
_cell_length_b 7.08167852
_cell_length_c 7.08167852
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3P4
_chemical_formula_sum 'U6 P8'
_cell_volume 273.39258551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.87500000 0.12500000 0.75000000 1
U U1 1 0.37500000 0.25000000 0.62500000 1
U U2 1 0.12500000 0.75000000 0.87500000 1
U U3 1 0.75000000 0.87500000 0.12500000 1
U U4 1 0.25000000 0.62500000 0.37500000 1
U U5 1 0.62500000 0.37500000 0.25000000 1
P P6 1 0.65954800 0.65954800 0.65954800 1
P P7 1 0.50000000 0.00000000 0.34045200 1
P P8 1 0.00000000 0.34045200 0.50000000 1
P P9 1 0.34045200 0.50000000 0.00000000 1
P P10 1 0.00000000 0.84045200 0.50000000 1
P P11 1 0.84045200 0.50000000 0.00000000 1
P P12 1 0.15954800 0.15954800 0.15954800 1
P P13 1 0.50000000 0.00000000 0.84045200 1
|
# generated using pymatgen
data_U3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17721800
_cell_length_b 8.17721800
_cell_length_c 8.17721800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3P4
_chemical_formula_sum 'U12 P16'
_cell_volume 546.78517104
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.75000000 0.12500000 0.00000000 1.0
U U1 1 0.37500000 0.00000000 0.25000000 1.0
U U2 1 0.12500000 0.00000000 0.75000000 1.0
U U3 1 0.00000000 0.75000000 0.12500000 1.0
U U4 1 0.00000000 0.25000000 0.37500000 1.0
U U5 1 0.25000000 0.37500000 0.00000000 1.0
U U6 1 0.25000000 0.62500000 0.50000000 1.0
U U7 1 0.87500000 0.50000000 0.75000000 1.0
U U8 1 0.62500000 0.50000000 0.25000000 1.0
U U9 1 0.50000000 0.25000000 0.62500000 1.0
U U10 1 0.50000000 0.75000000 0.87500000 1.0
U U11 1 0.75000000 0.87500000 0.50000000 1.0
P P12 1 0.32977400 0.32977400 0.32977400 1.0
P P13 1 0.42022600 0.07977400 0.92022600 1.0
P P14 1 0.07977400 0.92022600 0.42022600 1.0
P P15 1 0.92022600 0.42022600 0.07977400 1.0
P P16 1 0.82977400 0.17022600 0.67022600 1.0
P P17 1 0.17022600 0.67022600 0.82977400 1.0
P P18 1 0.07977400 0.07977400 0.07977400 1.0
P P19 1 0.67022600 0.82977400 0.17022600 1.0
P P20 1 0.82977400 0.82977400 0.82977400 1.0
P P21 1 0.92022600 0.57977400 0.42022600 1.0
P P22 1 0.57977400 0.42022600 0.92022600 1.0
P P23 1 0.42022600 0.92022600 0.57977400 1.0
P P24 1 0.32977400 0.67022600 0.17022600 1.0
P P25 1 0.67022600 0.17022600 0.32977400 1.0
P P26 1 0.57977400 0.57977400 0.57977400 1.0
P P27 1 0.17022600 0.32977400 0.67022600 1.0
|
[
[
0.41729190872053634,
2.1683123619934093,
-0.5901398767320787
],
[
0.41729190872053634,
3.613853936655682,
2.9506993832679207
],
[
-2.0864595436026834,
5.0593955113179545,
-0.5901398763396052
],
[
3.3383352697642916,
4.336624723986818,
0.5901398761433673
],
[
3.338335269764292,
1.4455415746622726,
4.130979136143367
],
[
4.590210995925901,
0.7227707873311361,
0.5901398759471307
],
[
-1.0652494312407073,
5.7821662986490905,
-3.164216711663363
],
[
2.2017923505024988,
3.8136162179414113,
-1.9839369588421545
],
[
0.532624715620353,
4.859633230032226,
0.3766225480861616
],
[
5.007502904646438,
2.8910831493245452,
-1.1298676452939096
],
[
2.201792350502499,
1.9685500807076803,
1.5569023011578453
],
[
5.007502904646438,
2.8910831493245452,
2.4109716147060904
],
[
2.273085838523585,
5.782166298649091,
-4.344496465519997
],
[
0.5326247156203529,
0.9225330686168647,
3.9174618080861623
]
] |
[
[
6.676670539528584,
0,
-2.3605595077132655
],
[
-3.3383352697642925,
5.782166298649091,
-2.3605595061433675
],
[
0,
0,
7.08167852
]
] |
[
92,
92,
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.96787
| 0
| 0
| 220
| 220
|
[
"P",
"U"
] |
mp-1205864
|
mp-1205864
|
Y2CdCu2
|
# generated using pymatgen
data_Y2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59184100
_cell_length_b 7.59184100
_cell_length_c 3.68214600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CdCu2
_chemical_formula_sum 'Y4 Cd2 Cu4'
_cell_volume 212.22435011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.67729700 0.17729700 0.50000000 1
Y Y1 1 0.32270300 0.82270300 0.50000000 1
Y Y2 1 0.17729700 0.32270300 0.50000000 1
Y Y3 1 0.82270300 0.67729700 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.11688300 0.61688300 0.00000000 1
Cu Cu7 1 0.88311700 0.38311700 0.00000000 1
Cu Cu8 1 0.61688300 0.88311700 0.00000000 1
Cu Cu9 1 0.38311700 0.11688300 0.00000000 1
|
# generated using pymatgen
data_Y2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59184100
_cell_length_b 7.59184100
_cell_length_c 3.68214600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CdCu2
_chemical_formula_sum 'Y4 Cd2 Cu4'
_cell_volume 212.22435011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.17729700 0.67729700 0.50000000 1.0
Y Y1 1 0.82270300 0.32270300 0.50000000 1.0
Y Y2 1 0.32270300 0.17729700 0.50000000 1.0
Y Y3 1 0.67729700 0.82270300 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.61688300 0.11688300 0.00000000 1.0
Cu Cu7 1 0.38311700 0.88311700 0.00000000 1.0
Cu Cu8 1 0.88311700 0.61688300 0.00000000 1.0
Cu Cu9 1 0.11688300 0.38311700 0.00000000 1.0
|
[
[
1.8410729999999997,
5.141931133776999,
1.3460106337770001
],
[
1.8410729999999997,
2.4499098662229994,
6.245830366222999
],
[
1.841073,
1.3460106337769997,
2.449909866223
],
[
1.8410729999999995,
6.245830366222998,
5.141931133777
],
[
0,
0,
0
],
[
-2.324330945071409e-16,
3.7959204999999994,
3.7959205
],
[
-5.433495477055623e-17,
0.8873571516029999,
4.6832776516029995
],
[
-4.1053123424372557e-16,
6.704483848397,
2.9085633483969997
],
[
3.6821459999999995,
4.6832776516029995,
6.704483848397
],
[
-1.7809813973658462e-16,
2.9085633483969993,
0.8873571516030001
]
] |
[
[
3.682146,
0,
2.254664156446615e-16
],
[
-4.64866189014282e-16,
7.591841,
4.64866189014282e-16
],
[
0,
0,
7.591841
]
] |
[
39,
39,
39,
39,
48,
48,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.300755
| 0
| 0
| 127
| 127
|
[
"Cd",
"Cu",
"Y"
] |
mp-7868
|
mp-7868
|
PtO2
|
# generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16406863
_cell_length_b 3.16406863
_cell_length_c 9.43583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001327
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtO2
_chemical_formula_sum 'Pt2 O4'
_cell_volume 81.80932226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.66666700 0.33333300 0.50000300 1
Pt Pt1 1 0.33333300 0.66666700 0.00000300 1
O O2 1 0.00000000 0.00000000 0.10046200 1
O O3 1 0.00000000 0.00000000 0.60046200 1
O O4 1 0.33333300 0.66666700 0.39953600 1
O O5 1 0.66666700 0.33333300 0.89953600 1
|
# generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16406863
_cell_length_b 3.16406863
_cell_length_c 9.43583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtO2
_chemical_formula_sum 'Pt2 O4'
_cell_volume 81.80933297
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.66666667 0.33333333 0.50000300 1.0
Pt Pt1 1 0.33333333 0.66666667 0.00000300 1.0
O O2 1 0.00000000 0.00000000 0.10046200 1.0
O O3 1 0.00000000 0.00000000 0.60046200 1.0
O O4 1 0.33333333 0.66666667 0.39953600 1.0
O O5 1 0.66666667 0.33333333 0.89953600 1.0
|
[
[
4.0101004016065746e-16,
1.8267759974007256,
4.717890192489
],
[
1.5820339976819071,
0.9133879987003628,
9.435808692489001
],
[
0,
0,
8.487893943305998
],
[
0,
0,
3.7699754433060004
],
[
1.5820339976819071,
0.9133879987003628,
5.665880428368
],
[
4.0101004016065746e-16,
1.8267759974007256,
0.9479619283680014
]
] |
[
[
3.1640679953638133,
0,
8.963075151268376e-16
],
[
-1.5820339976819062,
2.740163996101088,
1.9374332600060255e-16
],
[
0,
0,
9.435837
]
] |
[
78,
78,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.922055
| 1.5424
| 0.004623
| 186
| 186
|
[
"Pt",
"O"
] |
mp-23859
|
mp-23859
|
CaHCl
|
# generated using pymatgen
data_CaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83673400
_cell_length_b 3.83673400
_cell_length_c 6.93441400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHCl
_chemical_formula_sum 'Ca2 H2 Cl2'
_cell_volume 102.07823397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.80909900 1
Ca Ca1 1 0.50000000 0.00000000 0.19090100 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.65350300 1
Cl Cl5 1 0.00000000 0.50000000 0.34649700 1
|
# generated using pymatgen
data_CaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83673400
_cell_length_b 3.83673400
_cell_length_c 6.93441400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHCl
_chemical_formula_sum 'Ca2 H2 Cl2'
_cell_volume 102.07823397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.80909900 1.0
Ca Ca1 1 0.50000000 0.00000000 0.19090100 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl4 1 0.50000000 0.00000000 0.65350300 1.0
Cl Cl5 1 0.00000000 0.50000000 0.34649700 1.0
|
[
[
-1.1746610030699553e-16,
1.918367,
5.610627432986001
],
[
1.918367,
0,
1.323786567014
],
[
1.9183669999999997,
1.918367,
2.3493220061399105e-16
],
[
0,
0,
0
],
[
1.918367,
0,
4.531660352242
],
[
-1.1746610030699553e-16,
1.918367,
2.4027536477580003
]
] |
[
[
3.836734,
0,
2.3493220061399105e-16
],
[
-2.3493220061399105e-16,
3.836734,
2.3493220061399105e-16
],
[
0,
0,
6.934414
]
] |
[
20,
20,
1,
1,
17,
17
] |
[
1,
1,
1
] | -1.75727
| 3.8401
| 0
| 129
| 129
|
[
"Ca",
"Cl",
"H"
] |
mp-1223579
|
mp-1223579
|
KAs(HO2)2
|
# generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59167054
_cell_length_b 6.65391051
_cell_length_c 6.65391051
_cell_angle_alpha 66.95157068
_cell_angle_beta 72.11435295
_cell_angle_gamma 107.88564705
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs(HO2)2
_chemical_formula_sum 'K2 As2 H4 O8'
_cell_volume 223.06854384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50471400 0.49528600 1
K K1 1 0.50000000 0.25471400 0.24528600 1
As As2 1 0.50000000 0.73300400 0.76699600 1
As As3 1 0.00000000 0.98300400 0.01699600 1
H H4 1 0.43831100 0.02659200 0.84449700 1
H H5 1 0.56168900 0.71719200 0.41172000 1
H H6 1 0.06168900 0.33828000 0.03280800 1
H H7 1 0.93831100 0.90550300 0.72340800 1
O O8 1 0.57406500 0.03827500 0.70115000 1
O O9 1 0.25256900 0.02213100 0.05012300 1
O O10 1 0.42593500 0.72478500 0.53579000 1
O O11 1 0.74743100 0.69730800 0.23043800 1
O O12 1 0.75256900 0.69987700 0.72786900 1
O O13 1 0.92593500 0.21421000 0.02521500 1
O O14 1 0.24743100 0.51956200 0.05269200 1
O O15 1 0.07406500 0.04885000 0.71172500 1
|
# generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34038800
_cell_length_b 10.95076190
_cell_length_c 11.10030650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs(HO2)2
_chemical_formula_sum 'K8 As8 H16 O32'
_cell_volume 892.27417433
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.49528600 0.75000000 0.25000000 1.0
K K1 1 0.74528600 0.00000000 0.00000000 1.0
K K2 1 0.99528600 0.75000000 0.75000000 1.0
K K3 1 0.24528600 0.00000000 0.50000000 1.0
K K4 1 0.99528600 0.25000000 0.25000000 1.0
K K5 1 0.24528600 0.50000000 0.00000000 1.0
K K6 1 0.49528600 0.25000000 0.75000000 1.0
K K7 1 0.74528600 0.50000000 0.50000000 1.0
As As8 1 0.76699600 0.50000000 0.00000000 1.0
As As9 1 0.01699600 0.75000000 0.25000000 1.0
As As10 1 0.26699600 0.50000000 0.50000000 1.0
As As11 1 0.51699600 0.75000000 0.75000000 1.0
As As12 1 0.26699600 0.00000000 0.00000000 1.0
As As13 1 0.51699600 0.25000000 0.25000000 1.0
As As14 1 0.76699600 0.00000000 0.50000000 1.0
As As15 1 0.01699600 0.25000000 0.75000000 1.0
H H16 1 0.62810800 0.46915550 0.18554450 1.0
H H17 1 0.12810800 0.03084450 0.81445550 1.0
H H18 1 0.37810800 0.78084450 0.93554450 1.0
H H19 1 0.87810800 0.71915550 0.06445550 1.0
H H20 1 0.12810800 0.46915550 0.68554450 1.0
H H21 1 0.62810800 0.03084450 0.31445550 1.0
H H22 1 0.87810800 0.78084450 0.43554450 1.0
H H23 1 0.37810800 0.71915550 0.56445550 1.0
H H24 1 0.12810800 0.96915550 0.18554450 1.0
H H25 1 0.62810800 0.53084450 0.81445550 1.0
H H26 1 0.87810800 0.28084450 0.93554450 1.0
H H27 1 0.37810800 0.21915550 0.06445550 1.0
H H28 1 0.62810800 0.96915550 0.68554450 1.0
H H29 1 0.12810800 0.53084450 0.31445550 1.0
H H30 1 0.37810800 0.28084450 0.43554450 1.0
H H31 1 0.87810800 0.21915550 0.56445550 1.0
O O32 1 0.61847000 0.53703250 0.11971250 1.0
O O33 1 0.64028050 0.87628450 0.78612700 1.0
O O34 1 0.11847000 0.96296750 0.88028750 1.0
O O35 1 0.64028050 0.12371550 0.21387300 1.0
O O36 1 0.89028050 0.62628450 0.96387300 1.0
O O37 1 0.86847000 0.21296750 0.86971250 1.0
O O38 1 0.39028050 0.87371550 0.03612700 1.0
O O39 1 0.86847000 0.78703250 0.13028750 1.0
O O40 1 0.11847000 0.53703250 0.61971250 1.0
O O41 1 0.14028050 0.87628450 0.28612700 1.0
O O42 1 0.61847000 0.96296750 0.38028750 1.0
O O43 1 0.14028050 0.12371550 0.71387300 1.0
O O44 1 0.39028050 0.62628450 0.46387300 1.0
O O45 1 0.36847000 0.21296750 0.36971250 1.0
O O46 1 0.89028050 0.87371550 0.53612700 1.0
O O47 1 0.36847000 0.78703250 0.63028750 1.0
O O48 1 0.11847000 0.03703250 0.11971250 1.0
O O49 1 0.14028050 0.37628450 0.78612700 1.0
O O50 1 0.61847000 0.46296750 0.88028750 1.0
O O51 1 0.14028050 0.62371550 0.21387300 1.0
O O52 1 0.39028050 0.12628450 0.96387300 1.0
O O53 1 0.36847000 0.71296750 0.86971250 1.0
O O54 1 0.89028050 0.37371550 0.03612700 1.0
O O55 1 0.36847000 0.28703250 0.13028750 1.0
O O56 1 0.61847000 0.03703250 0.61971250 1.0
O O57 1 0.64028050 0.37628450 0.28612700 1.0
O O58 1 0.11847000 0.46296750 0.38028750 1.0
O O59 1 0.64028050 0.62371550 0.71387300 1.0
O O60 1 0.89028050 0.12628450 0.46387300 1.0
O O61 1 0.86847000 0.71296750 0.36971250 1.0
O O62 1 0.39028050 0.37371550 0.53612700 1.0
O O63 1 0.86847000 0.28703250 0.63028750 1.0
|
[
[
1.4799179287471684,
2.6468841415295072,
-2.0053359229419523
],
[
-0.909632437928266,
3.9829223808142373,
1.321619332330101
],
[
3.9343379227351085,
1.4268674629442633,
1.2337189209383845
],
[
0.05078416332580857,
0.09082922365953326,
-0.06881415857973237
],
[
4.368565806460966,
1.5113692095025435,
3.5140070117148543
],
[
-0.6149808864410526,
5.202046585855639,
-1.946316951155478
],
[
-0.10462384322769738,
0.5050064219907565,
2.2114672783533584
],
[
2.364202382506961,
3.536327550645009,
1.3806356984391788
],
[
3.4942788934064026,
1.4707910560989879,
2.9434928215262506
],
[
-0.6799458861142974,
1.617632346902294,
-0.23347485961969208
],
[
0.20170621981004946,
5.139605502704427,
-1.2977598423343444
],
[
-1.766833282765097,
5.225881508044479,
3.7270153751558786
],
[
2.987712431017816,
2.5675341584219082,
0.4000601196145671
],
[
-2.9664440149886384,
5.083091085182684,
-0.38346243273818875
],
[
-0.6553908665463412,
1.6039032179554042,
3.0934803953775125
],
[
1.8833283948542199,
4.199381952190192,
2.0291954124742
]
] |
[
[
6.273104126084734,
0,
-2.0244221757539376
],
[
-3.2850973406170056,
5.34415295713892,
-2.024422174665725
],
[
0,
0,
6.65391051
]
] |
[
19,
19,
33,
33,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.719406
| 4.1344
| 0
| 43
| 43
|
[
"As",
"H",
"K",
"O"
] |
mp-7608
|
mp-7608
|
Li2PdO2
|
# generated using pymatgen
data_Li2PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25948639
_cell_length_b 5.25948639
_cell_length_c 5.25948639
_cell_angle_alpha 146.47124709
_cell_angle_beta 137.32471175
_cell_angle_gamma 55.33231404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdO2
_chemical_formula_sum 'Li2 Pd1 O2'
_cell_volume 54.09404641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.69704900 0.69704900 0.00000000 1
Li Li1 1 0.30295100 0.30295100 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.15034100 0.65034100 0.50000000 1
O O4 1 0.84965900 0.34965900 0.50000000 1
|
# generated using pymatgen
data_Li2PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03405600
_cell_length_b 3.82746800
_cell_length_c 9.31631801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdO2
_chemical_formula_sum 'Li4 Pd2 O4'
_cell_volume 108.18809306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.30295100 1.0
Li Li1 1 0.50000000 0.50000000 0.19704900 1.0
Li Li2 1 0.50000000 0.50000000 0.80295100 1.0
Li Li3 1 0.00000000 0.00000000 0.69704900 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.34965900 1.0
O O7 1 0.50000000 0.00000000 0.15034100 1.0
O O8 1 0.50000000 0.00000000 0.84965900 1.0
O O9 1 0.00000000 0.50000000 0.65034100 1.0
|
[
[
0.7530080041893799,
1.0725476491318247,
2.499698721582135
],
[
1.7325688851075032,
2.4677860983449116,
0.49197999954849325
],
[
0,
0,
0
],
[
0.659339953533186,
3.008076431547336,
2.1887565989701714
],
[
1.8262369357636967,
0.5322573159293998,
0.8029221221604577
]
] |
[
[
2.905105641299828,
0,
-0.8751325836240647
],
[
-0.4195287520029454,
3.5403337474767365,
-1.3926750852453071
],
[
0,
0,
5.25948639
]
] |
[
3,
3,
46,
8,
8
] |
[
1,
1,
1
] | -1.648949
| 1.2456
| 0
| 71
| 71
|
[
"Li",
"Pd",
"O"
] |
mp-867284
|
mp-867284
|
Ho2CuRh
|
# generated using pymatgen
data_Ho2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86252726
_cell_length_b 4.86252726
_cell_length_c 4.86252726
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuRh
_chemical_formula_sum 'Ho2 Cu1 Rh1'
_cell_volume 81.29636915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87665200
_cell_length_b 6.87665200
_cell_length_c 6.87665200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuRh
_chemical_formula_sum 'Ho8 Cu4 Rh4'
_cell_volume 325.18547639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.21107213375434,
2.9776776618433978,
7.2937908899999995
],
[
1.4036907112514465,
0.9925592206144658,
2.43126363
],
[
2.8073814225028935,
1.9851184412289324,
4.862527259999999
],
[
0,
0,
0
]
] |
[
[
4.211072133754341,
0,
2.4312636299999997
],
[
1.4036907112514454,
3.970236882457863,
2.43126363
],
[
0,
0,
4.862527259999999
]
] |
[
67,
67,
29,
45
] |
[
1,
1,
1
] | -0.583178
| 0
| 0.012614
| 225
| 225
|
[
"Cu",
"Ho",
"Rh"
] |
mp-22508
|
mp-22508
|
YMn12
|
# generated using pymatgen
data_YMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30959780
_cell_length_b 6.30959780
_cell_length_c 6.30959780
_cell_angle_alpha 98.01050618
_cell_angle_beta 98.01050618
_cell_angle_gamma 136.16114087
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMn12
_chemical_formula_sum 'Y1 Mn12'
_cell_volume 161.40612737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.00000000 0.63462300 0.63462300 1
Mn Mn3 1 0.36537700 0.00000000 0.36537700 1
Mn Mn4 1 0.63462300 0.00000000 0.63462300 1
Mn Mn5 1 0.00000000 0.36537700 0.36537700 1
Mn Mn6 1 0.50000000 0.72955700 0.22955700 1
Mn Mn7 1 0.27044300 0.50000000 0.77044300 1
Mn Mn8 1 0.72955700 0.50000000 0.22955700 1
Mn Mn9 1 0.50000000 0.27044300 0.77044300 1
Mn Mn10 1 0.50000000 0.00000000 0.00000000 1
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1
Mn Mn12 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27806400
_cell_length_b 8.27806400
_cell_length_c 4.71077600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMn12
_chemical_formula_sum 'Y2 Mn24'
_cell_volume 322.81225440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.63462300 0.00000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.86537700 0.50000000 1.0
Mn Mn5 1 0.50000000 0.13462300 0.50000000 1.0
Mn Mn6 1 0.36537700 0.00000000 0.00000000 1.0
Mn Mn7 1 0.22955700 0.00000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.27044300 0.00000000 1.0
Mn Mn9 1 0.50000000 0.72955700 0.00000000 1.0
Mn Mn10 1 0.77044300 0.00000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn12 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn13 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn14 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn15 1 0.13462300 0.50000000 0.50000000 1.0
Mn Mn16 1 0.00000000 0.36537700 0.00000000 1.0
Mn Mn17 1 0.00000000 0.63462300 0.00000000 1.0
Mn Mn18 1 0.86537700 0.50000000 0.50000000 1.0
Mn Mn19 1 0.72955700 0.50000000 0.00000000 1.0
Mn Mn20 1 0.00000000 0.77044300 0.50000000 1.0
Mn Mn21 1 0.00000000 0.22955700 0.50000000 1.0
Mn Mn22 1 0.27044300 0.50000000 0.00000000 1.0
Mn Mn23 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn24 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn25 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
4.370232666480337,
5.853475187516592,
4.913342883827046
],
[
5.756957749349949,
3.7147499839273426,
4.621932128569964
],
[
3.5718414160693084,
2.13872520358925,
3.742660136640155
],
[
2.9835075837388922,
3.7147499839273426,
5.204753639135703
],
[
0.7983912504582519,
2.1387252035892494,
4.325481647205893
],
[
2.6867250834173455,
1.3437062036207463,
5.942300490413803
],
[
4.871841416650343,
4.509768983895846,
6.8215724823244415
],
[
1.6835075831578572,
1.3437062036207463,
2.125841293451417
],
[
3.8686239163908556,
4.509768983895846,
3.005113285362055
],
[
2.185116333152475,
5.853475187516592,
4.034070891878235
],
[
5.4627908332319635,
2.926737593758296,
2.1981799798367403
],
[
3.2776744999041005,
2.926737593758296,
1.318907987887929
]
] |
[
[
4.370232666655726,
0,
1.7585439838976227
],
[
2.185116333152475,
5.853475187516592,
0.8792719918782355
],
[
0,
0,
6.3095978
]
] |
[
39,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] |
[
1,
1,
1
] | -0.001407
| 0
| 0
| 139
| 139
|
[
"Y",
"Mn"
] |
mp-4748
|
mp-4748
|
NaNbO3
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58105351
_cell_length_b 5.58105351
_cell_length_c 7.94425600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.60105371
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 247.43532826
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.48910400 0.51089600 0.75000000 1
Na Na1 1 0.51089600 0.48910400 0.25000000 1
Na Na2 1 0.99650500 0.00349500 0.75000000 1
Na Na3 1 0.00349500 0.99650500 0.25000000 1
Nb Nb4 1 0.00000000 0.50000000 0.00000000 1
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1
Nb Nb6 1 0.50000000 0.00000000 0.00000000 1
Nb Nb7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.95332500 0.46635800 0.25000000 1
O O9 1 0.04667500 0.53364200 0.75000000 1
O O10 1 0.46635800 0.95332500 0.75000000 1
O O11 1 0.53364200 0.04667500 0.25000000 1
O O12 1 0.29113500 0.70886500 0.03923300 1
O O13 1 0.70886500 0.29113500 0.53923300 1
O O14 1 0.70886500 0.29113500 0.96076700 1
O O15 1 0.29113500 0.70886500 0.46076700 1
O O16 1 0.20703400 0.20703400 0.50000000 1
O O17 1 0.79296600 0.79296600 0.00000000 1
O O18 1 0.79296600 0.79296600 0.50000000 1
O O19 1 0.20703400 0.20703400 0.00000000 1
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85129399
_cell_length_b 7.93409199
_cell_length_c 7.94425600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na8 Nb8 O24'
_cell_volume 494.87065568
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.01089600 0.75000000 1.0
Na Na1 1 0.50000000 0.98910400 0.25000000 1.0
Na Na2 1 0.50000000 0.50349500 0.75000000 1.0
Na Na3 1 0.50000000 0.49650500 0.25000000 1.0
Na Na4 1 0.00000000 0.51089600 0.75000000 1.0
Na Na5 1 0.00000000 0.48910400 0.25000000 1.0
Na Na6 1 0.00000000 0.00349500 0.75000000 1.0
Na Na7 1 0.00000000 0.99650500 0.25000000 1.0
Nb Nb8 1 0.25000000 0.25000000 0.00000000 1.0
Nb Nb9 1 0.25000000 0.25000000 0.50000000 1.0
Nb Nb10 1 0.25000000 0.75000000 0.00000000 1.0
Nb Nb11 1 0.25000000 0.75000000 0.50000000 1.0
Nb Nb12 1 0.75000000 0.75000000 0.00000000 1.0
Nb Nb13 1 0.75000000 0.75000000 0.50000000 1.0
Nb Nb14 1 0.75000000 0.25000000 0.00000000 1.0
Nb Nb15 1 0.75000000 0.25000000 0.50000000 1.0
O O16 1 0.70984150 0.75651650 0.25000000 1.0
O O17 1 0.29015850 0.24348350 0.75000000 1.0
O O18 1 0.70984150 0.24348350 0.75000000 1.0
O O19 1 0.29015850 0.75651650 0.25000000 1.0
O O20 1 0.50000000 0.20886500 0.03923300 1.0
O O21 1 0.50000000 0.79113500 0.53923300 1.0
O O22 1 0.50000000 0.79113500 0.96076700 1.0
O O23 1 0.50000000 0.20886500 0.46076700 1.0
O O24 1 0.20703400 0.00000000 0.50000000 1.0
O O25 1 0.79296600 0.00000000 0.00000000 1.0
O O26 1 0.79296600 0.00000000 0.50000000 1.0
O O27 1 0.20703400 0.00000000 0.00000000 1.0
O O28 1 0.20984150 0.25651650 0.25000000 1.0
O O29 1 0.79015850 0.74348350 0.75000000 1.0
O O30 1 0.20984150 0.74348350 0.75000000 1.0
O O31 1 0.79015850 0.25651650 0.25000000 1.0
O O32 1 0.00000000 0.70886500 0.03923300 1.0
O O33 1 0.00000000 0.29113500 0.53923300 1.0
O O34 1 0.00000000 0.29113500 0.96076700 1.0
O O35 1 0.00000000 0.70886500 0.46076700 1.0
O O36 1 0.70703400 0.50000000 0.50000000 1.0
O O37 1 0.29296600 0.50000000 0.00000000 1.0
O O38 1 0.29296600 0.50000000 0.50000000 1.0
O O39 1 0.70703400 0.50000000 0.00000000 1.0
|
[
[
2.822702722977982,
2.729565397757075,
1.9860640000000005
],
[
2.69980456563152,
2.851181023775104,
5.958192
],
[
-0.03883582032928873,
5.561241712788924,
1.9860640000000005
],
[
5.561343108938791,
0.019504708743254967,
5.958192
],
[
2.790526755,
2.018755969910158e-18,
1.7087048292229005e-16
],
[
2.790526755,
2.018755969910158e-18,
3.972128
],
[
-0.02927311069524926,
2.7903732107660892,
1.7087048292229005e-16
],
[
-0.02927311069524926,
2.7903732107660892,
3.972128
],
[
2.546955376309483,
5.320265082307165,
5.958192
],
[
2.9755519123000185,
0.26048133922501443,
1.9860640000000003
],
[
5.293254338705521,
2.6026257396529036,
1.9860640000000005
],
[
0.2292529499039816,
2.9781206818792745,
5.958192
],
[
3.939168642201627,
1.6247506094327706,
7.632579004352001
],
[
1.5833386464078743,
3.9559958120994074,
3.6604510043520007
],
[
1.5833386464078743,
3.9559958120994074,
0.31167699564800005
],
[
3.939168642201627,
1.6247506094327706,
4.283804995648001
],
[
1.1433467739899796,
1.155404254635493,
3.972128
],
[
4.379160514619523,
4.4253421668966855,
5.419779334438267e-16
],
[
4.379160514619523,
4.4253421668966855,
3.9721280000000005
],
[
1.1433467739899796,
1.155404254635493,
1.4150399824533358e-16
]
] |
[
[
5.58105351,
0,
3.4174096584458006e-16
],
[
-0.05854622139049852,
5.5807464215321785,
3.4174096584458006e-16
],
[
0,
0,
7.944256
]
] |
[
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.821961
| 1.6831
| 0.023557
| 63
| 63
|
[
"Na",
"Nb",
"O"
] |
mp-555234
|
mp-555234
|
RbSbBrF3
|
# generated using pymatgen
data_RbSbBrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56521600
_cell_length_b 7.87781894
_cell_length_c 9.10164279
_cell_angle_alpha 110.50421759
_cell_angle_beta 99.10683933
_cell_angle_gamma 103.53165395
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbBrF3
_chemical_formula_sum 'Rb2 Sb2 Br2 F6'
_cell_volume 287.52319440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.98814300 0.31281700 0.65293300 1
Rb Rb1 1 0.01185700 0.68718300 0.34706700 1
Sb Sb2 1 0.31933900 0.15984300 0.20896000 1
Sb Sb3 1 0.68066100 0.84015700 0.79104000 1
Br Br4 1 0.43656100 0.77250700 0.06902800 1
Br Br5 1 0.56343900 0.22749300 0.93097200 1
F F6 1 0.60550500 0.55930300 0.68392600 1
F F7 1 0.69937500 0.87942400 0.58527000 1
F F8 1 0.30062500 0.12057600 0.41473000 1
F F9 1 0.39449500 0.44069700 0.31607400 1
F F10 1 0.22214700 0.76454600 0.69963300 1
F F11 1 0.77785300 0.23545400 0.30036700 1
|
# generated using pymatgen
data_RbSbBrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56521600
_cell_length_b 7.87781894
_cell_length_c 9.10164279
_cell_angle_alpha 110.50421759
_cell_angle_beta 99.10683933
_cell_angle_gamma 103.53165395
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbBrF3
_chemical_formula_sum 'Rb2 Sb2 Br2 F6'
_cell_volume 287.52319435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.98814300 0.31281700 0.65293300 1.0
Rb Rb1 1 0.01185700 0.68718300 0.34706700 1.0
Sb Sb2 1 0.31933900 0.15984300 0.20896000 1.0
Sb Sb3 1 0.68066100 0.84015700 0.79104000 1.0
Br Br4 1 0.43656100 0.77250700 0.06902800 1.0
Br Br5 1 0.56343900 0.22749300 0.93097200 1.0
F F6 1 0.60550500 0.55930300 0.68392600 1.0
F F7 1 0.69937500 0.87942400 0.58527000 1.0
F F8 1 0.30062500 0.12057600 0.41473000 1.0
F F9 1 0.39449500 0.44069700 0.31607400 1.0
F F10 1 0.22214700 0.76454600 0.69963300 1.0
F F11 1 0.77785300 0.23545400 0.30036700 1.0
|
[
[
3.7318893024434416,
2.1922557868778325,
4.365575097527587
],
[
-1.53334569353601,
4.81585370486281,
1.2540903697522965
],
[
1.0703773142044763,
1.1201972454882996,
1.2300635372132795
],
[
1.128166294702955,
5.887912246252343,
4.389601930066604
],
[
0.1840562557793784,
5.413813639136088,
-1.818841232155811
],
[
2.014487353128053,
1.5942958526045539,
7.4385066994356945
],
[
1.4379154557799687,
3.9196566630590164,
4.24398589066565
],
[
1.12185034268692,
6.163099681664522,
2.394880943823695
],
[
1.076693266220511,
0.8450098100761196,
3.2247845234561887
],
[
0.7606281531274625,
3.0884528286816257,
1.375679576614234
],
[
-0.7640685693769731,
5.358022079472341,
4.09759570917033
],
[
2.962612178284405,
1.6500874122683011,
1.522069758109554
]
] |
[
[
4.507671089719403,
0,
-0.7225638197169131
],
[
-2.3091274808119713,
7.008109491740642,
-2.759413503003203
],
[
0,
0,
9.10164279
]
] |
[
37,
37,
51,
51,
35,
35,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.512541
| 3.83
| 0
| 2
| 2
|
[
"Br",
"F",
"Rb",
"Sb"
] |
mp-1218954
|
mp-1218954
|
SnPb4S5
|
# generated using pymatgen
data_SnPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.33525075
_cell_length_b 15.33525075
_cell_length_c 15.33525075
_cell_angle_alpha 164.22645329
_cell_angle_beta 164.22645329
_cell_angle_gamma 22.37876482
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPb4S5
_chemical_formula_sum 'Sn1 Pb4 S5'
_cell_volume 266.44433965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.40047000 0.40047000 0.00000000 1
Pb Pb2 1 0.80019300 0.80019300 0.00000000 1
Pb Pb3 1 0.19980700 0.19980700 0.00000000 1
Pb Pb4 1 0.59953000 0.59953000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.70008700 0.70008700 0.00000000 1
S S7 1 0.09868000 0.09868000 0.00000000 1
S S8 1 0.90132000 0.90132000 0.00000000 1
S S9 1 0.29991300 0.29991300 0.00000000 1
|
# generated using pymatgen
data_SnPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20848000
_cell_length_b 4.20848000
_cell_length_c 30.08749000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPb4S5
_chemical_formula_sum 'Sn2 Pb8 S10'
_cell_volume 532.88867903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.00000000 0.00000000 0.59953000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.69980700 1.0
Pb Pb4 1 0.00000000 0.00000000 0.80019300 1.0
Pb Pb5 1 0.50000000 0.50000000 0.90047000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.09953000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.19980700 1.0
Pb Pb8 1 0.50000000 0.50000000 0.30019300 1.0
Pb Pb9 1 0.00000000 0.00000000 0.40047000 1.0
S S10 1 0.50000000 0.50000000 0.00000000 1.0
S S11 1 0.50000000 0.50000000 0.79991300 1.0
S S12 1 0.00000000 0.00000000 0.90132000 1.0
S S13 1 0.50000000 0.50000000 0.59868000 1.0
S S14 1 0.00000000 0.00000000 0.70008700 1.0
S S15 1 0.00000000 0.00000000 0.50000000 1.0
S S16 1 0.00000000 0.00000000 0.29991300 1.0
S S17 1 0.50000000 0.50000000 0.40132000 1.0
S S18 1 0.00000000 0.00000000 0.09868000 1.0
S S19 1 0.50000000 0.50000000 0.20008700 1.0
|
[
[
0,
0,
0
],
[
1.6373928503420698,
1.6691209488537688,
11.820096668247633
],
[
3.2717314582709616,
3.3351284726100436,
8.282894462512992
],
[
0.8169464710172997,
0.8327766110510775,
5.897415674064361
],
[
2.451285078946191,
2.498784134807351,
2.3602134683297207
],
[
2.04433896464413,
2.0839525418305604,
-0.5774703067113236
],
[
2.8624302654816307,
2.9178961663050633,
5.32820972440128
],
[
0.40347073806216555,
0.41128887365567934,
2.9125955482874533
],
[
3.685207191226095,
3.756616210005441,
11.267714588289897
],
[
1.22624766380663,
1.2500089173560578,
8.852100412176073
]
] |
[
[
4.1686726840492705,
0,
-0.5774703069100109
],
[
-0.07999475476100937,
4.167905083661121,
-0.5774703065126365
],
[
0,
0,
15.33525075
]
] |
[
50,
82,
82,
82,
82,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.745678
| 0.6103
| 0.019777
| 139
| 139
|
[
"Pb",
"S",
"Sn"
] |
mp-568901
|
mp-568901
|
NbFe2
|
# generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76044139
_cell_length_b 4.76044139
_cell_length_c 7.89520600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999151
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe2
_chemical_formula_sum 'Nb4 Fe8'
_cell_volume 154.94892937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.43378500 1
Nb Nb1 1 0.66666700 0.33333300 0.56621500 1
Nb Nb2 1 0.66666700 0.33333300 0.93378500 1
Nb Nb3 1 0.33333300 0.66666700 0.06621500 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.17011600 0.82988400 0.75000000 1
Fe Fe7 1 0.17011600 0.34023200 0.75000000 1
Fe Fe8 1 0.65976800 0.82988400 0.75000000 1
Fe Fe9 1 0.82988400 0.17011600 0.25000000 1
Fe Fe10 1 0.82988400 0.65976800 0.25000000 1
Fe Fe11 1 0.34023200 0.17011600 0.25000000 1
|
# generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76044139
_cell_length_b 4.76044139
_cell_length_c 7.89520600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe2
_chemical_formula_sum 'Nb4 Fe8'
_cell_volume 154.94891617
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.43378500 1.0
Nb Nb1 1 0.66666667 0.33333333 0.56621500 1.0
Nb Nb2 1 0.66666667 0.33333333 0.93378500 1.0
Nb Nb3 1 0.33333333 0.66666667 0.06621500 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.17011600 0.82988400 0.75000000 1.0
Fe Fe7 1 0.17011600 0.34023200 0.75000000 1.0
Fe Fe8 1 0.65976800 0.82988400 0.75000000 1.0
Fe Fe9 1 0.82988400 0.17011600 0.25000000 1.0
Fe Fe10 1 0.82988400 0.65976800 0.25000000 1.0
Fe Fe11 1 0.34023200 0.17011600 0.25000000 1.0
|
[
[
2.38022100044492,
1.3742210002060609,
4.470384065290001
],
[
1.082081017349159e-15,
2.7484420004121217,
3.4248219347100006
],
[
1.082081017349159e-15,
2.7484420004121217,
0.5227810652900008
],
[
2.38022100044492,
1.3742210002060609,
7.372424934710001
],
[
0,
0,
3.947603
],
[
0,
0,
0
],
[
2.3802210004449194,
2.720001122591857,
1.9738015000000013
],
[
3.545700973754776,
0.7013309390131627,
1.973801500000001
],
[
1.2147410271350638,
0.7013309390131627,
1.9738015000000004
],
[
7.928885039541588e-16,
1.4026618780263254,
5.9214045
],
[
-1.165479973309855,
3.4213320616050193,
5.9214045
],
[
1.1654799733098564,
3.42133206160502,
5.921404500000001
]
] |
[
[
4.76044200088984,
0,
1.3485234663019282e-15
],
[
-2.38022100044492,
4.122663000618182,
2.914929655396038e-16
],
[
0,
0,
7.895206
]
] |
[
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.119447
| 0
| 0.015356
| 194
| 194
|
[
"Nb",
"Fe"
] |
mp-1184061
|
mp-1184061
|
DyTlRh2
|
# generated using pymatgen
data_DyTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74088934
_cell_length_b 4.74088934
_cell_length_c 4.74088934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTlRh2
_chemical_formula_sum 'Dy1 Tl1 Rh2'
_cell_volume 75.34673827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70463000
_cell_length_b 6.70463000
_cell_length_c 6.70463000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTlRh2
_chemical_formula_sum 'Dy4 Tl4 Rh8'
_cell_volume 301.38695340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7371537366472274,
1.9354599683333518,
4.74088934
],
[
0,
0,
0
],
[
4.105730604970841,
2.9031899525000275,
7.11133401
],
[
1.3685768683236137,
0.9677299841666763,
2.3704446700000004
]
] |
[
[
4.105730604970841,
0,
2.3704446700000004
],
[
1.3685768683236137,
3.8709199366667035,
2.3704446700000004
],
[
0,
0,
4.74088934
]
] |
[
66,
81,
45,
45
] |
[
1,
1,
1
] | -0.546112
| 0
| 0.012726
| 225
| 225
|
[
"Dy",
"Rh",
"Tl"
] |
mp-997167
|
mp-997167
|
NiAuO2
|
# generated using pymatgen
data_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03336029
_cell_length_b 3.03337468
_cell_length_c 6.32923265
_cell_angle_alpha 76.11841080
_cell_angle_beta 76.11839913
_cell_angle_gamma 59.84283623
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni1 Au1 O2'
_cell_volume 48.38723488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.88964500 0.88964400 0.33117400 1
O O3 1 0.11035500 0.11035600 0.66882600 1
|
# generated using pymatgen
data_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02975954
_cell_length_b 3.02975954
_cell_length_c 18.24573416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni3 Au3 O6'
_cell_volume 145.04684826
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni1 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.83333333 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.11039133 1.0
O O7 1 0.66666667 0.33333333 0.22294200 1.0
O O8 1 0.66666667 0.33333333 0.44372467 1.0
O O9 1 0.33333333 0.66666667 0.55627533 1.0
O O10 1 0.33333333 0.66666667 0.77705800 1.0
O O11 1 0.00000000 0.00000000 0.88960867 1.0
|
[
[
2.1589266083843817,
1.3010672398266603,
3.889011267090612
],
[
0,
0,
0
],
[
3.841204604592448,
2.3146948986273754,
3.3853902381368584
],
[
0.4766486121763153,
0.28743958102594486,
4.392632296044365
]
] |
[
[
2.9383897907722853,
0,
0.7235346575421342
],
[
1.3794634259964773,
2.6021344796533192,
0.726120826781807
],
[
0,
0,
6.328367049857282
]
] |
[
28,
79,
8,
8
] |
[
1,
1,
1
] | -0.827039
| 0
| 0.00072
| 166
| 166
|
[
"Au",
"Ni",
"O"
] |
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