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-1217548
|
mp-1217548
|
TbFe11Re
|
# generated using pymatgen
data_TbFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67784600
_cell_length_b 6.46718127
_cell_length_c 6.46718127
_cell_angle_alpha 97.98557595
_cell_angle_beta 111.20220797
_cell_angle_gamma 68.79779203
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11Re
_chemical_formula_sum 'Tb1 Fe11 Re1'
_cell_volume 170.05036573
_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
Tb Tb0 1 0.00562400 0.99437600 0.00562400 1
Fe Fe1 1 0.72852500 0.77147500 0.22852500 1
Fe Fe2 1 0.27097600 0.22902400 0.77097600 1
Fe Fe3 1 0.49837800 0.77719000 0.77394600 1
Fe Fe4 1 0.49837800 0.22605400 0.22281000 1
Fe Fe5 1 0.50041500 0.99897400 0.49996700 1
Fe Fe6 1 0.00057800 0.99897400 0.49996700 1
Fe Fe7 1 0.50041500 0.50003300 0.00102600 1
Fe Fe8 1 0.00057800 0.50003300 0.00102600 1
Fe Fe9 1 0.36015700 0.63984300 0.36015700 1
Fe Fe10 1 0.99910300 0.36011500 0.35832100 1
Fe Fe11 1 0.99910300 0.64167900 0.63988500 1
Re Re12 1 0.63777000 0.36223000 0.63777000 1
|
# generated using pymatgen
data_TbFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67784600
_cell_length_b 8.48693400
_cell_length_c 8.56664600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11Re
_chemical_formula_sum 'Tb2 Fe22 Re2'
_cell_volume 340.10073145
_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 0.50000000 0.50000000 0.49437600 1.0
Tb Tb1 1 0.00000000 0.00000000 0.99437600 1.0
Fe Fe2 1 0.00000000 0.50000000 0.27147500 1.0
Fe Fe3 1 0.00000000 0.50000000 0.72902400 1.0
Fe Fe4 1 0.50000000 0.22443200 0.00162200 1.0
Fe Fe5 1 0.50000000 0.77556800 0.00162200 1.0
Fe Fe6 1 0.74991850 0.25052950 0.24950350 1.0
Fe Fe7 1 0.25008150 0.25052950 0.24950350 1.0
Fe Fe8 1 0.74991850 0.74947050 0.24950350 1.0
Fe Fe9 1 0.25008150 0.74947050 0.24950350 1.0
Fe Fe10 1 0.50000000 0.50000000 0.13984300 1.0
Fe Fe11 1 0.00000000 0.64078200 0.00089700 1.0
Fe Fe12 1 0.00000000 0.35921800 0.00089700 1.0
Fe Fe13 1 0.50000000 0.00000000 0.77147500 1.0
Fe Fe14 1 0.50000000 0.00000000 0.22902400 1.0
Fe Fe15 1 0.00000000 0.72443200 0.50162200 1.0
Fe Fe16 1 0.00000000 0.27556800 0.50162200 1.0
Fe Fe17 1 0.24991850 0.75052950 0.74950350 1.0
Fe Fe18 1 0.75008150 0.75052950 0.74950350 1.0
Fe Fe19 1 0.24991850 0.24947050 0.74950350 1.0
Fe Fe20 1 0.75008150 0.24947050 0.74950350 1.0
Fe Fe21 1 0.00000000 0.00000000 0.63984300 1.0
Fe Fe22 1 0.50000000 0.14078200 0.50089700 1.0
Fe Fe23 1 0.50000000 0.85921800 0.50089700 1.0
Re Re24 1 0.50000000 0.50000000 0.86223000 1.0
Re Re25 1 0.00000000 0.00000000 0.36223000 1.0
|
[
[
2.188608530236182,
5.995245478322076,
0.8252564510852543
],
[
3.878607583432861,
4.651341148004902,
2.9358550935583154
],
[
2.684680049144878,
1.3808208368134738,
6.01363187783464
],
[
4.8699796138838725,
4.685797759898804,
6.847417157318066
],
[
1.6993497276807064,
1.3629142511048318,
2.086495140467801
],
[
2.200682486614433,
6.022967525826566,
4.026667615066492
],
[
4.381994592451634,
6.022967525826566,
4.872838805717618
],
[
3.278502607926392,
3.0147756806900223,
1.248196657288365
],
[
5.459814713763593,
3.0147756806900223,
2.094367847939491
],
[
5.7694885082214995,
3.8577116227523915,
4.528608604721607
],
[
3.587188424967812,
2.171188590056431,
3.6870918164847253
],
[
2.9789494856201126,
3.8687811484631873,
5.255047540219277
],
[
0.7972634777060711,
2.1839402495762217,
4.41194775236987
]
] |
[
[
4.36120245967255,
0,
1.6917908574827132
],
[
2.200986880451843,
6.0291534372531865,
0.7933468101503677
],
[
0,
0,
6.467180546794459
]
] |
[
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] |
[
1,
1,
1
] | -0.014817
| 0
| 0.016141
| 44
| 44
|
[
"Fe",
"Re",
"Tb"
] |
mp-1217218
|
mp-1217218
|
U2Ga5Cu3
|
# generated using pymatgen
data_U2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12485100
_cell_length_b 4.12485100
_cell_length_c 10.24301400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Ga5Cu3
_chemical_formula_sum 'U2 Ga5 Cu3'
_cell_volume 174.27869410
_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
U U0 1 0.00000000 0.00000000 0.99916600 1
U U1 1 0.50000000 0.50000000 0.50922100 1
Ga Ga2 1 0.00000000 0.50000000 0.25901300 1
Ga Ga3 1 0.50000000 0.00000000 0.74739800 1
Ga Ga4 1 0.50000000 0.00000000 0.25901300 1
Ga Ga5 1 0.00000000 0.50000000 0.74739800 1
Ga Ga6 1 0.50000000 0.50000000 0.10226100 1
Cu Cu7 1 0.00000000 0.00000000 0.61398700 1
Cu Cu8 1 0.00000000 0.00000000 0.38746200 1
Cu Cu9 1 0.50000000 0.50000000 0.87508000 1
|
# generated using pymatgen
data_U2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12485100
_cell_length_b 4.12485100
_cell_length_c 10.24301400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Ga5Cu3
_chemical_formula_sum 'U2 Ga5 Cu3'
_cell_volume 174.27869410
_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
U U0 1 0.00000000 0.00000000 0.99916600 1.0
U U1 1 0.50000000 0.50000000 0.50922100 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25901300 1.0
Ga Ga3 1 0.50000000 0.00000000 0.74739800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25901300 1.0
Ga Ga5 1 0.00000000 0.50000000 0.74739800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.10226100 1.0
Cu Cu7 1 0.00000000 0.00000000 0.61398700 1.0
Cu Cu8 1 0.00000000 0.00000000 0.38746200 1.0
Cu Cu9 1 0.50000000 0.50000000 0.87508000 1.0
|
[
[
0,
0,
10.234471326324
],
[
2.0624255,
2.0624255,
5.215957832094001
],
[
-1.2628713935274397e-16,
2.0624255,
2.6530737851820003
],
[
2.0624255,
0,
7.655608177572001
],
[
2.0624255,
0,
2.6530737851820003
],
[
-1.2628713935274397e-16,
2.0624255,
7.655608177572001
],
[
2.0624255,
2.0624255,
1.0474608546540003
],
[
0,
0,
6.289077436817999
],
[
0,
0,
3.968778690468
],
[
2.0624255,
2.0624255,
8.963456691120001
]
] |
[
[
4.124851,
0,
2.5257427870548793e-16
],
[
-2.5257427870548793e-16,
4.124851,
2.5257427870548793e-16
],
[
0,
0,
10.243014
]
] |
[
92,
92,
31,
31,
31,
31,
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.102405
| 0
| 0.063677
| 99
| 99
|
[
"Cu",
"Ga",
"U"
] |
mp-1104631
|
mp-1104631
|
P3(PbO5)2
|
# generated using pymatgen
data_P3(PbO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01614653
_cell_length_b 8.01614653
_cell_length_c 5.00939645
_cell_angle_alpha 86.90681662
_cell_angle_beta 86.90681662
_cell_angle_gamma 138.30668230
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3(PbO5)2
_chemical_formula_sum 'P3 Pb2 O10'
_cell_volume 211.63187880
_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
P P0 1 0.57415400 0.57415400 0.76330100 1
P P1 1 0.60888200 0.28719500 0.47700800 1
P P2 1 0.28719500 0.60888200 0.47700800 1
Pb Pb3 1 0.17748900 0.88247400 0.01855900 1
Pb Pb4 1 0.88247400 0.17748900 0.01855900 1
O O5 1 0.34355400 0.11445600 0.40294500 1
O O6 1 0.11445600 0.34355400 0.40294500 1
O O7 1 0.31763500 0.31763500 0.89303500 1
O O8 1 0.76937300 0.76937300 0.93842800 1
O O9 1 0.39961400 0.81397900 0.24495100 1
O O10 1 0.81397900 0.39961400 0.24495100 1
O O11 1 0.59360200 0.15626800 0.73215500 1
O O12 1 0.15626800 0.59360200 0.73215500 1
O O13 1 0.71318600 0.54500600 0.56218900 1
O O14 1 0.54500600 0.71318600 0.56218900 1
|
# generated using pymatgen
data_P3(PbO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70538200
_cell_length_b 14.98275799
_cell_length_c 5.00939645
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.72135548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3(PbO5)2
_chemical_formula_sum 'P6 Pb4 O20'
_cell_volume 423.26375725
_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
P P0 1 0.57415400 0.00000000 0.23669900 1.0
P P1 1 0.44803850 0.83915650 0.52299200 1.0
P P2 1 0.94803850 0.66084350 0.52299200 1.0
P P3 1 0.07415400 0.50000000 0.23669900 1.0
P P4 1 0.94803850 0.33915650 0.52299200 1.0
P P5 1 0.44803850 0.16084350 0.52299200 1.0
Pb Pb6 1 0.02998150 0.85249250 0.98144100 1.0
Pb Pb7 1 0.52998150 0.64750750 0.98144100 1.0
Pb Pb8 1 0.52998150 0.35249250 0.98144100 1.0
Pb Pb9 1 0.02998150 0.14750750 0.98144100 1.0
O O10 1 0.22900500 0.88545100 0.59705500 1.0
O O11 1 0.72900500 0.61454900 0.59705500 1.0
O O12 1 0.31763500 0.00000000 0.10696500 1.0
O O13 1 0.76937300 0.00000000 0.06157200 1.0
O O14 1 0.10679650 0.70718250 0.75504900 1.0
O O15 1 0.60679650 0.79281750 0.75504900 1.0
O O16 1 0.37493500 0.78133300 0.26784500 1.0
O O17 1 0.87493500 0.71866700 0.26784500 1.0
O O18 1 0.62909600 0.91591000 0.43781100 1.0
O O19 1 0.12909600 0.58409000 0.43781100 1.0
O O20 1 0.72900500 0.38545100 0.59705500 1.0
O O21 1 0.22900500 0.11454900 0.59705500 1.0
O O22 1 0.81763500 0.50000000 0.10696500 1.0
O O23 1 0.26937300 0.50000000 0.06157200 1.0
O O24 1 0.60679650 0.20718250 0.75504900 1.0
O O25 1 0.10679650 0.29281750 0.75504900 1.0
O O26 1 0.87493500 0.28133300 0.26784500 1.0
O O27 1 0.37493500 0.21866700 0.26784500 1.0
O O28 1 0.12909600 0.41591000 0.43781100 1.0
O O29 1 0.62909600 0.08409000 0.43781100 1.0
|
[
[
1.5062066128902796,
2.2475832905594086,
8.944750154822756
],
[
3.155398899381058,
3.7621313982688562,
7.026078156584216
],
[
2.911995500295864,
2.0642915078150663,
3.5141703193090947
],
[
4.998189961860464,
0.6202934248678756,
6.155174044274347
],
[
5.5316145183519465,
4.341151448883657,
4.300170310848574
],
[
3.656571691847158,
4.6738349014788,
8.13902787492387
],
[
3.48322545179512,
3.4646728177664263,
3.3306953878472227
],
[
1.0513586475793897,
3.601471358337453,
1.4143624349393875
],
[
0.48249234602333896,
1.217232031184618,
0.48490000742316675
],
[
3.9175814497801937,
0.981804904339014,
3.903395926433733
],
[
4.23110934945266,
3.1687923368677913,
6.11763294218248
],
[
1.9781940174778427,
4.4531542973522615,
6.295896223001258
],
[
1.6472867003169869,
2.1449382032865465,
4.403269525770817
],
[
2.534243332641795,
2.4014242512663913,
7.710137670916343
],
[
2.4069904947647656,
1.5137828085704839,
2.048835643002129
]
] |
[
[
5.002098246029698,
0,
0.27030710375279016
],
[
0.756646675449098,
5.277925096301031,
2.0303635672791986
],
[
0,
0,
8.016146529999999
]
] |
[
15,
15,
15,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.340425
| 0
| 0.038569
| 8
| 8
|
[
"O",
"P",
"Pb"
] |
mp-755336
|
mp-755336
|
NdIO
|
# generated using pymatgen
data_NdIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08500700
_cell_length_b 4.08500700
_cell_length_c 9.62954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIO
_chemical_formula_sum 'Nd2 I2 O2'
_cell_volume 160.69100153
_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
Nd Nd0 1 0.00000000 0.50000000 0.12121700 1
Nd Nd1 1 0.50000000 0.00000000 0.87878300 1
I I2 1 0.00000000 0.50000000 0.67715600 1
I I3 1 0.50000000 0.00000000 0.32284400 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08500700
_cell_length_b 4.08500700
_cell_length_c 9.62954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIO
_chemical_formula_sum 'Nd2 I2 O2'
_cell_volume 160.69100153
_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
Nd Nd0 1 0.00000000 0.50000000 0.12121700 1.0
Nd Nd1 1 0.50000000 0.00000000 0.87878300 1.0
I I2 1 0.00000000 0.50000000 0.67715600 1.0
I I3 1 0.50000000 0.00000000 0.32284400 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.250672686761133e-16,
2.0425035,
1.1672650411330003
],
[
2.0425035,
0,
8.462283958867001
],
[
-1.250672686761133e-16,
2.0425035,
6.520706882644
],
[
2.0425035,
0,
3.1088421173560006
],
[
0,
0,
0
],
[
2.0425035,
2.0425035,
2.501345373522266e-16
]
] |
[
[
4.085007,
0,
2.501345373522266e-16
],
[
-2.501345373522266e-16,
4.085007,
2.501345373522266e-16
],
[
0,
0,
9.629549
]
] |
[
60,
60,
53,
53,
8,
8
] |
[
1,
1,
1
] | -3.038139
| 3.6397
| 0
| 129
| 129
|
[
"I",
"Nd",
"O"
] |
mp-1223824
|
mp-1223824
|
Hf2Fe3Si
|
# generated using pymatgen
data_Hf2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94967977
_cell_length_b 4.94967977
_cell_length_c 7.97611200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01475284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Fe3Si
_chemical_formula_sum 'Hf4 Fe6 Si2'
_cell_volume 169.20433987
_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
Hf Hf0 1 0.66668800 0.33331200 0.56367900 1
Hf Hf1 1 0.33331200 0.66668800 0.43632100 1
Hf Hf2 1 0.33331200 0.66668800 0.06367900 1
Hf Hf3 1 0.66668800 0.33331200 0.93632100 1
Fe Fe4 1 0.16997900 0.33994400 0.75000000 1
Fe Fe5 1 0.16999700 0.83000300 0.75000000 1
Fe Fe6 1 0.66005600 0.83002100 0.75000000 1
Fe Fe7 1 0.83002100 0.66005600 0.25000000 1
Fe Fe8 1 0.83000300 0.16999700 0.25000000 1
Fe Fe9 1 0.33994400 0.16997900 0.25000000 1
Si Si10 1 0.00000000 0.00000000 0.50000000 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94967977
_cell_length_b 4.94967977
_cell_length_c 7.97611200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Fe3Si
_chemical_formula_sum 'Hf4 Fe6 Si2'
_cell_volume 169.22950334
_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
Hf Hf0 1 0.66666667 0.33333333 0.56367900 1.0
Hf Hf1 1 0.33333333 0.66666667 0.43632100 1.0
Hf Hf2 1 0.33333333 0.66666667 0.06367900 1.0
Hf Hf3 1 0.66666667 0.33333333 0.93632100 1.0
Fe Fe4 1 0.16997200 0.33994400 0.75000000 1.0
Fe Fe5 1 0.16997200 0.83002800 0.75000000 1.0
Fe Fe6 1 0.66005600 0.83002800 0.75000000 1.0
Fe Fe7 1 0.83002800 0.66005600 0.25000000 1.0
Fe Fe8 1 0.83002800 0.16997200 0.25000000 1.0
Fe Fe9 1 0.33994400 0.16997200 0.25000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7725506991346092e-15,
2.857911335832568,
3.4801451639519994
],
[
2.4742880021769085,
1.4289556679162843,
4.495966836048001
],
[
2.4742880021769085,
1.4289556679162843,
7.468201163952
],
[
1.7725506991346092e-15,
2.857911335832568,
0.5079108360480001
],
[
3.6868796434197604,
0.7286173502921738,
1.994028000000001
],
[
2.4742880021769085,
2.829357943676266,
1.9940280000000004
],
[
1.2616963609340557,
0.7286173502921737,
1.9940280000000004
],
[
-1.2125916412428515,
3.5582496534566785,
5.982084
],
[
8.778252529310592e-16,
1.4575090600725862,
5.982084
],
[
1.2125916412428537,
3.5582496534566785,
5.982084000000001
],
[
0,
0,
3.988056
],
[
0,
0,
0
]
] |
[
[
4.948576004353816,
0,
1.401817492031698e-15
],
[
-2.474288002176907,
4.286867003748853,
3.030804743567454e-16
],
[
0,
0,
7.976112
]
] |
[
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.565244
| 0
| 0
| 194
| 194
|
[
"Fe",
"Hf",
"Si"
] |
mp-975204
|
mp-975204
|
Rb
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10843863
_cell_length_b 5.10843863
_cell_length_c 8.18447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.25374649
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb2
_cell_volume 182.58760878
_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 0.83984000 0.16016000 0.25000000 1
Rb Rb1 1 0.16016000 0.83984000 0.75000000 1
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01132800
_cell_length_b 8.90343600
_cell_length_c 8.18447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb4
_cell_volume 365.17521761
_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 0.00000000 0.16016000 0.75000000 1.0
Rb Rb1 1 0.50000000 0.33984000 0.25000000 1.0
Rb Rb2 1 0.50000000 0.66016000 0.75000000 1.0
Rb Rb3 1 0.00000000 0.83984000 0.25000000 1.0
|
[
[
4.9051141237961756e-18,
1.4259743098920088,
6.138356250000001
],
[
2.5056640000772257,
3.025743690520108,
2.0461187500000015
]
] |
[
[
5.011328000154452,
0,
1.4195936856873755e-15
],
[
-2.505664000077227,
4.451718000412118,
3.128016508435095e-16
],
[
0,
0,
8.184475
]
] |
[
37,
37
] |
[
1,
1,
1
] | 0.011841
| 0
| 0.011841
| 63
| 63
|
[
"Rb"
] |
mp-1228893
|
mp-1228893
|
AlGaCo2
|
# generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87694300
_cell_length_b 2.87694300
_cell_length_c 5.71507100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al1 Ga1 Co2'
_cell_volume 47.30250551
_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
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.24906500 1
Co Co3 1 0.50000000 0.50000000 0.75093500 1
|
# generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87694300
_cell_length_b 2.87694300
_cell_length_c 5.71507100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al1 Ga1 Co2'
_cell_volume 47.30250551
_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 1.0
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.24906500 1.0
Co Co3 1 0.50000000 0.50000000 0.75093500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.8575355
],
[
1.4384715,
1.4384715,
1.4234241586150003
],
[
1.4384715,
1.4384715,
4.291646841385
]
] |
[
[
2.876943,
0,
1.7616195181396917e-16
],
[
-1.7616195181396917e-16,
2.876943,
1.7616195181396917e-16
],
[
0,
0,
5.715071
]
] |
[
13,
31,
27,
27
] |
[
1,
1,
1
] | -0.448428
| 0
| 0
| 123
| 123
|
[
"Al",
"Co",
"Ga"
] |
mp-441
|
mp-441
|
Rb2Te
|
# generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08732247
_cell_length_b 6.08732247
_cell_length_c 6.08732247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb2 Te1'
_cell_volume 159.50119049
_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
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60877400
_cell_length_b 8.60877400
_cell_length_c 8.60877400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb8 Te4'
_cell_volume 638.00476098
_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 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.50000000 0.50000000 1.0
Te Te10 1 0.50000000 0.00000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
5.271775900047836,
3.727708487819641,
9.130983704999998
],
[
1.757258633349279,
1.2425694959398812,
3.0436612349999987
],
[
0,
0,
0
]
] |
[
[
5.271775900047837,
0,
3.043661234999999
],
[
1.7572586333492777,
4.97027798375952,
3.0436612349999987
],
[
0,
0,
6.087322469999999
]
] |
[
37,
37,
52
] |
[
1,
1,
1
] | -1.137775
| 1.8947
| 0
| 225
| 225
|
[
"Rb",
"Te"
] |
mp-1003312
|
mp-1003312
|
KMn4O8
|
# generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94563850
_cell_length_b 5.94563850
_cell_length_c 7.39018773
_cell_angle_alpha 66.69595901
_cell_angle_beta 66.69595901
_cell_angle_gamma 58.74219711
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K1 Mn4 O8'
_cell_volume 198.98754679
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
O O5 1 0.21358600 0.21358600 0.34989800 1
O O6 1 0.73463600 0.73463600 0.34222400 1
O O7 1 0.71474300 0.20871000 0.35418300 1
O O8 1 0.20871000 0.71474300 0.35418300 1
O O9 1 0.28525700 0.79129000 0.64581700 1
O O10 1 0.79129000 0.28525700 0.64581700 1
O O11 1 0.78641400 0.78641400 0.65010200 1
O O12 1 0.26536400 0.26536400 0.65777600 1
|
# generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36278801
_cell_length_b 5.83224600
_cell_length_c 7.39018773
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99816384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K2 Mn8 O16'
_cell_volume 397.97509398
_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 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.28641400 0.50000000 0.34989800 1.0
O O11 1 0.26536400 0.00000000 0.34222400 1.0
O O12 1 0.03827350 0.24698350 0.35418300 1.0
O O13 1 0.03827350 0.75301650 0.35418300 1.0
O O14 1 0.46172650 0.25301650 0.64581700 1.0
O O15 1 0.46172650 0.74698350 0.64581700 1.0
O O16 1 0.21358600 0.00000000 0.65010200 1.0
O O17 1 0.23463600 0.50000000 0.65777600 1.0
O O18 1 0.78641400 0.00000000 0.34989800 1.0
O O19 1 0.76536400 0.50000000 0.34222400 1.0
O O20 1 0.53827350 0.74698350 0.35418300 1.0
O O21 1 0.53827350 0.25301650 0.35418300 1.0
O O22 1 0.96172650 0.75301650 0.64581700 1.0
O O23 1 0.96172650 0.24698350 0.64581700 1.0
O O24 1 0.71358600 0.50000000 0.65010200 1.0
O O25 1 0.73463600 0.00000000 0.65777600 1.0
|
[
[
0,
0,
0
],
[
4.3741845026837005,
2.3083656212957715,
2.5190160141757305
],
[
1.4580615008945672,
2.3083656212957715,
2.51901601417573
],
[
0,
0,
3.695093865
],
[
2.916123001789133,
0,
3.695093865
],
[
2.916123001789133,
2.6445929242312283,
1.2384312600876102
],
[
6.076640393338315e-16,
2.450228538918125,
1.2807447144869937
],
[
1.440468530824773,
0.3533969264266555,
2.4374283982804994
],
[
4.3917774727534935,
0.3533969264266545,
2.4374283982804994
],
[
1.4756544709643615,
4.2633343161648884,
2.6006036300709607
],
[
-1.475654470964359,
4.263334316164888,
2.6006036300709607
],
[
1.303639512009715e-15,
1.9721383183603152,
3.79960076826385
],
[
2.916123001789134,
2.1665027036734186,
3.7572873138644667
]
] |
[
[
5.832246003578266,
0,
3.571220700061033e-16
],
[
-2.9161230017891318,
4.616731242591543,
-2.3521557016485404
],
[
0,
0,
7.39018773
]
] |
[
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.938286
| 0.2794
| 0.006818
| 12
| 12
|
[
"K",
"Mn",
"O"
] |
mp-1112087
|
mp-1112087
|
K2SmAgCl6
|
# generated using pymatgen
data_K2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66279315
_cell_length_b 7.66279315
_cell_length_c 7.66279315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SmAgCl6
_chemical_formula_sum 'K2 Sm1 Ag1 Cl6'
_cell_volume 318.16053582
_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
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75200100 0.24799900 0.24799900 1
Cl Cl5 1 0.24799900 0.24799900 0.75200100 1
Cl Cl6 1 0.24799900 0.75200100 0.75200100 1
Cl Cl7 1 0.24799900 0.75200100 0.24799900 1
Cl Cl8 1 0.75200100 0.24799900 0.75200100 1
Cl Cl9 1 0.75200100 0.75200100 0.24799900 1
|
# generated using pymatgen
data_K2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83682600
_cell_length_b 10.83682600
_cell_length_c 10.83682600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SmAgCl6
_chemical_formula_sum 'K8 Sm4 Ag4 Cl24'
_cell_volume 1272.64214269
_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
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24799900 0.00000000 1.0
Cl Cl17 1 0.74799900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75200100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74799900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25200100 1.0
Cl Cl21 1 0.75200100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74799900 0.50000000 1.0
Cl Cl23 1 0.74799900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25200100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24799900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75200100 1.0
Cl Cl27 1 0.75200100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24799900 0.50000000 1.0
Cl Cl29 1 0.24799900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75200100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24799900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75200100 1.0
Cl Cl33 1 0.25200100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74799900 0.00000000 1.0
Cl Cl35 1 0.24799900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25200100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74799900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25200100 1.0
Cl Cl39 1 0.25200100 0.50000000 0.00000000 1.0
|
[
[
2.2120578439484575,
1.5641611018328518,
3.8313965749999985
],
[
6.636173531845379,
4.69248330549855,
11.494189724999998
],
[
0,
0,
0
],
[
4.424115687896919,
3.128322203665701,
7.662793149999998
],
[
3.3092341104312055,
4.705002850957621,
5.7317616134068485
],
[
2.1943525329654956,
1.5516415563737802,
7.662793149999998
],
[
5.538997265362631,
1.5516415563737815,
9.593824686593148
],
[
3.3092341104312073,
4.705002850957621,
9.593824686593148
],
[
5.538997265362631,
1.5516415563737815,
5.731761613406849
],
[
6.653878842828341,
4.705002850957621,
7.662793149999997
]
] |
[
[
6.6361735318453805,
0,
3.831396574999999
],
[
2.212057843948459,
6.256644407331399,
3.8313965749999985
],
[
0,
0,
7.662793149999999
]
] |
[
19,
19,
62,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.125871
| 3.5917
| 0.059256
| 225
| 225
|
[
"Ag",
"Cl",
"K",
"Sm"
] |
mp-1100768
|
mp-1100768
|
TbCdHg2
|
# generated using pymatgen
data_TbCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11356572
_cell_length_b 5.11356572
_cell_length_c 5.11356572
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdHg2
_chemical_formula_sum 'Tb1 Cd1 Hg2'
_cell_volume 94.54891057
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23167399
_cell_length_b 7.23167399
_cell_length_c 7.23167399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdHg2
_chemical_formula_sum 'Tb4 Cd4 Hg8'
_cell_volume 378.19564124
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.952318544960843,
2.0876044633646127,
5.11356572
],
[
4.428477817441265,
3.1314066950469197,
7.6703485800000015
],
[
1.4761592724804213,
1.0438022316823057,
2.5567828600000007
]
] |
[
[
4.428477817441265,
0,
2.556782860000001
],
[
1.4761592724804216,
4.175208926729226,
2.5567828600000007
],
[
0,
0,
5.11356572
]
] |
[
65,
48,
80,
80
] |
[
1,
1,
1
] | -0.377013
| 0
| 0
| 225
| 225
|
[
"Cd",
"Hg",
"Tb"
] |
mp-862805
|
mp-862805
|
PrSnAu2
|
# generated using pymatgen
data_PrSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10728944
_cell_length_b 5.10728944
_cell_length_c 5.10728944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu2
_chemical_formula_sum 'Pr1 Sn1 Au2'
_cell_volume 94.20119585
_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
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 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_PrSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22279799
_cell_length_b 7.22279799
_cell_length_c 7.22279799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu2
_chemical_formula_sum 'Pr4 Sn4 Au8'
_cell_volume 376.80478229
_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
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 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
|
[
[
2.9486949330133334,
2.08504218278414,
5.107289439999998
],
[
0,
0,
0
],
[
1.474347466506666,
1.0425210913920695,
2.5536447199999976
],
[
4.42304239952,
3.1275632741762105,
7.660934159999998
]
] |
[
[
4.42304239952,
0,
2.5536447199999994
],
[
1.4743474665066658,
4.1700843655682815,
2.5536447199999994
],
[
0,
0,
5.10728944
]
] |
[
59,
50,
79,
79
] |
[
1,
1,
1
] | -0.687847
| 0
| 0
| 225
| 225
|
[
"Pr",
"Sn",
"Au"
] |
mp-567276
|
mp-567276
|
TaV2
|
# generated using pymatgen
data_TaV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03843422
_cell_length_b 5.03843422
_cell_length_c 5.03843422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaV2
_chemical_formula_sum 'Ta2 V4'
_cell_volume 90.44233780
_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 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.62500000 0.62500000 0.12500000 1
V V3 1 0.62500000 0.12500000 0.62500000 1
V V4 1 0.12500000 0.62500000 0.62500000 1
V V5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_TaV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12542201
_cell_length_b 7.12542201
_cell_length_c 7.12542201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaV2
_chemical_formula_sum 'Ta8 V16'
_cell_volume 361.76935229
_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
Ta Ta0 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta4 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.00000000 1.0
V V8 1 0.12500000 0.87500000 0.87500000 1.0
V V9 1 0.37500000 0.37500000 0.12500000 1.0
V V10 1 0.37500000 0.62500000 0.87500000 1.0
V V11 1 0.12500000 0.12500000 0.12500000 1.0
V V12 1 0.12500000 0.37500000 0.37500000 1.0
V V13 1 0.37500000 0.87500000 0.62500000 1.0
V V14 1 0.37500000 0.12500000 0.37500000 1.0
V V15 1 0.12500000 0.62500000 0.62500000 1.0
V V16 1 0.62500000 0.87500000 0.37500000 1.0
V V17 1 0.87500000 0.37500000 0.62500000 1.0
V V18 1 0.87500000 0.62500000 0.37500000 1.0
V V19 1 0.62500000 0.12500000 0.62500000 1.0
V V20 1 0.62500000 0.37500000 0.87500000 1.0
V V21 1 0.87500000 0.87500000 0.12500000 1.0
V V22 1 0.87500000 0.12500000 0.87500000 1.0
V V23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.363412029816832,
3.085398235394439,
7.55765133
],
[
0,
0,
0
],
[
2.908941353211221,
3.5996312746268457,
5.038434219999999
],
[
2.181706014908416,
1.5426991176972198,
3.778825665
],
[
2.181706014908416,
1.5426991176972198,
6.298042774999999
],
[
4.363412029816832,
1.542699117697219,
5.038434219999999
]
] |
[
[
4.363412029816832,
0,
2.51921711
],
[
1.4544706766056108,
4.113864313859253,
2.51921711
],
[
0,
0,
5.038434219999999
]
] |
[
73,
73,
23,
23,
23,
23
] |
[
1,
1,
1
] | -0.104278
| 0
| 0
| 227
| 227
|
[
"Ta",
"V"
] |
mp-1147660
|
mp-1147660
|
Cu3AsF12
|
# generated using pymatgen
data_Cu3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66129907
_cell_length_b 6.66129890
_cell_length_c 6.66129900
_cell_angle_alpha 109.47122095
_cell_angle_beta 109.47122042
_cell_angle_gamma 109.47121707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsF12
_chemical_formula_sum 'Cu3 As1 F12'
_cell_volume 227.53850976
_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
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.50000000 0.25000000 0.75000000 1
F F5 1 0.77061300 0.77061300 0.00000000 1
F F6 1 0.77061300 0.00000000 0.77061300 1
F F7 1 0.22938700 0.00000000 0.22938700 1
F F8 1 0.00000000 0.22938700 0.22938700 1
F F9 1 0.22938700 0.22938700 0.00000000 1
F F10 1 0.00000000 0.77061300 0.77061300 1
F F11 1 0.50000000 0.75000000 0.25000000 1
F F12 1 0.75000000 0.50000000 0.25000000 1
F F13 1 0.25000000 0.50000000 0.75000000 1
F F14 1 0.75000000 0.25000000 0.50000000 1
F F15 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Cu3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69180564
_cell_length_b 7.69180564
_cell_length_c 7.69180564
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsF12
_chemical_formula_sum 'Cu6 As2 F24'
_cell_volume 455.07701968
_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
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.00000000 0.00000000 0.00000000 1.0
As As7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.50000000 0.00000000 0.25000000 1.0
F F9 1 0.00000000 0.77061300 0.00000000 1.0
F F10 1 0.77061300 0.00000000 0.00000000 1.0
F F11 1 0.22938700 0.00000000 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22938700 1.0
F F13 1 0.00000000 0.22938700 0.00000000 1.0
F F14 1 0.00000000 0.00000000 0.77061300 1.0
F F15 1 0.00000000 0.50000000 0.25000000 1.0
F F16 1 0.25000000 0.50000000 0.00000000 1.0
F F17 1 0.25000000 0.00000000 0.50000000 1.0
F F18 1 0.50000000 0.25000000 0.00000000 1.0
F F19 1 0.00000000 0.25000000 0.50000000 1.0
F F20 1 0.00000000 0.50000000 0.75000000 1.0
F F21 1 0.50000000 0.27061300 0.50000000 1.0
F F22 1 0.27061300 0.50000000 0.50000000 1.0
F F23 1 0.72938700 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.72938700 1.0
F F25 1 0.50000000 0.72938700 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.27061300 1.0
F F27 1 0.50000000 0.00000000 0.75000000 1.0
F F28 1 0.75000000 0.00000000 0.50000000 1.0
F F29 1 0.75000000 0.50000000 0.00000000 1.0
F F30 1 0.00000000 0.75000000 0.50000000 1.0
F F31 1 0.50000000 0.75000000 0.00000000 1.0
|
[
[
4.710249833447546,
2.719463913900759,
-2.7053387389515675e-7
],
[
1.57008326596767,
2.7194639139007593,
-2.2204330467554305
],
[
3.1401665674798758,
2.5697380313433066e-16,
2.220432776221557
],
[
0,
0,
0
],
[
-1.7772267562073575e-8,
2.7194639139007597,
3.3306496351337906
],
[
3.8604799285033,
4.1913084901656115,
1.2017559340194033
],
[
0.7203133802610523,
1.2476193376359075,
-1.0186769505921753
],
[
2.419853151674288,
4.1913084901656115,
-3.4221891429186853
],
[
4.839706358130739,
2.0075970267499027e-16,
3.422188725964846
],
[
-0.7203133965679608,
1.247619337635907,
1.0186770424697351
],
[
1.4406267768290122,
7.357315342367734e-16,
1.0186768264782684
],
[
3.140166549707608,
2.7194639139007593,
-1.1102166586446527
],
[
3.925208200463711,
1.3597319569503798,
1.1102162528438417
],
[
-0.7850416685283701,
4.079195870851139,
1.110216723645296
],
[
0.7850416152115671,
4.079195870851139,
-1.1102164232439244
],
[
2.355124916723773,
1.3597319569503798,
3.330649399733063
]
] |
[
[
6.2803331349597515,
0,
-2.2204335175568857
],
[
-3.1401666030244115,
5.4389278278015185,
-2.2204325759539763
],
[
0,
0,
6.66129907
]
] |
[
29,
29,
29,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.982697
| 0
| 0
| 229
| 229
|
[
"As",
"Cu",
"F"
] |
mp-971837
|
mp-971837
|
ZnCdTe2
|
# generated using pymatgen
data_ZnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81632010
_cell_length_b 7.81632010
_cell_length_c 7.81632010
_cell_angle_alpha 131.41470114
_cell_angle_beta 131.41470114
_cell_angle_gamma 71.15502865
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdTe2
_chemical_formula_sum 'Zn2 Cd2 Te4'
_cell_volume 262.93989707
_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 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.64841300 0.62500000 0.52341300 1
Te Te5 1 0.10158700 0.12500000 0.47658700 1
Te Te6 1 0.87500000 0.35158700 0.97658700 1
Te Te7 1 0.37500000 0.89841300 0.02341300 1
|
# generated using pymatgen
data_ZnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43122800
_cell_length_b 6.43122800
_cell_length_c 12.71448200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdTe2
_chemical_formula_sum 'Zn4 Cd4 Te8'
_cell_volume 525.87979391
_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.75000000 1.0
Te Te8 1 0.75000000 0.77341300 0.87500000 1.0
Te Te9 1 0.25000000 0.22658700 0.87500000 1.0
Te Te10 1 0.77341300 0.25000000 0.12500000 1.0
Te Te11 1 0.22658700 0.75000000 0.12500000 1.0
Te Te12 1 0.25000000 0.27341300 0.37500000 1.0
Te Te13 1 0.75000000 0.72658700 0.37500000 1.0
Te Te14 1 0.27341300 0.75000000 0.62500000 1.0
Te Te15 1 0.72658700 0.25000000 0.62500000 1.0
|
[
[
4.097783392944573,
1.4347112897903769,
1.2623693811716388
],
[
0,
0,
0
],
[
0.5697866738148545,
4.304133869371132,
1.2623693809033605
],
[
2.333785033379714,
2.869422579580754,
-2.645790668962501
],
[
3.6515790307711478,
0.7173556448951883,
3.8159511764861254
],
[
-0.15090148070157747,
3.5867782244759425,
3.9398429700701234
],
[
4.056163730216035,
5.155853095977768,
-2.737999542623077
],
[
1.7782988532332504,
2.0177033529741166,
0.03168292021682344
]
] |
[
[
5.861781752509433,
0,
-2.645790668694223
],
[
-1.1942116857500051,
5.738845159161508,
-2.6457906692307787
],
[
0,
0,
7.8163201
]
] |
[
30,
30,
48,
48,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.673192
| 1.4399
| 0.003536
| 122
| 122
|
[
"Zn",
"Cd",
"Te"
] |
mp-1105153
|
mp-1105153
|
SrOsO3
|
# generated using pymatgen
data_SrOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58567600
_cell_length_b 5.65171900
_cell_length_c 7.97010400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrOsO3
_chemical_formula_sum 'Sr4 Os4 O12'
_cell_volume 251.60559242
_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 0.97559300 0.50334900 0.25000000 1
Sr Sr1 1 0.47559300 0.99665100 0.25000000 1
Sr Sr2 1 0.02440700 0.49665100 0.75000000 1
Sr Sr3 1 0.52440700 0.00334900 0.75000000 1
Os Os4 1 0.50000000 0.50000000 0.00000000 1
Os Os5 1 0.00000000 0.00000000 0.50000000 1
Os Os6 1 0.50000000 0.50000000 0.50000000 1
Os Os7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50584000 0.43051100 0.25000000 1
O O9 1 0.00584000 0.06948900 0.25000000 1
O O10 1 0.49416000 0.56948900 0.75000000 1
O O11 1 0.99416000 0.93051100 0.75000000 1
O O12 1 0.21610200 0.71695500 0.03451500 1
O O13 1 0.71610200 0.78304500 0.46548500 1
O O14 1 0.78389800 0.28304500 0.53451500 1
O O15 1 0.28389800 0.21695500 0.96548500 1
O O16 1 0.78389800 0.28304500 0.96548500 1
O O17 1 0.28389800 0.21695500 0.53451500 1
O O18 1 0.21610200 0.71695500 0.46548500 1
O O19 1 0.71610200 0.78304500 0.03451500 1
|
# generated using pymatgen
data_SrOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58567600
_cell_length_b 5.65171900
_cell_length_c 7.97010400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrOsO3
_chemical_formula_sum 'Sr4 Os4 O12'
_cell_volume 251.60559242
_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 0.97559300 0.50334900 0.75000000 1.0
Sr Sr1 1 0.47559300 0.99665100 0.75000000 1.0
Sr Sr2 1 0.02440700 0.49665100 0.25000000 1.0
Sr Sr3 1 0.52440700 0.00334900 0.25000000 1.0
Os Os4 1 0.50000000 0.50000000 0.00000000 1.0
Os Os5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.50000000 0.50000000 0.50000000 1.0
Os Os7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50584000 0.43051100 0.75000000 1.0
O O9 1 0.00584000 0.06948900 0.75000000 1.0
O O10 1 0.49416000 0.56948900 0.25000000 1.0
O O11 1 0.99416000 0.93051100 0.25000000 1.0
O O12 1 0.21610200 0.71695500 0.96548500 1.0
O O13 1 0.71610200 0.78304500 0.53451500 1.0
O O14 1 0.78389800 0.28304500 0.46548500 1.0
O O15 1 0.28389800 0.21695500 0.03451500 1.0
O O16 1 0.78389800 0.28304500 0.03451500 1.0
O O17 1 0.28389800 0.21695500 0.46548500 1.0
O O18 1 0.21610200 0.71695500 0.53451500 1.0
O O19 1 0.71610200 0.78304500 0.96548500 1.0
|
[
[
5.449346405868001,
2.8447871069310002,
1.9925260000000005
],
[
2.6565084058679997,
5.632791393069,
1.9925260000000005
],
[
0.13632959413199985,
2.806931893069,
5.977578
],
[
2.929167594132,
0.018927606931,
5.977578
],
[
2.792838,
2.8258595,
3.440459954376118e-16
],
[
0,
0,
3.985052
],
[
2.792838,
2.8258595,
3.9850520000000005
],
[
0,
0,
0
],
[
2.8254583478399997,
2.4331271984089997,
1.9925260000000002
],
[
0.03262034783999998,
0.392732301591,
1.992526
],
[
2.76021765216,
3.2185918015910002,
5.977578
],
[
5.55305565216,
5.258986698409,
5.977578
],
[
1.2070757549519997,
4.052028195645,
0.2750881395600003
],
[
3.999913754952,
4.425550304355,
3.7099638604400003
],
[
4.378600245048,
1.599690804355,
4.26014013956
],
[
1.585762245048,
1.226168695645,
7.695015860440001
],
[
4.378600245048,
1.599690804355,
7.695015860440001
],
[
1.585762245048,
1.226168695645,
4.26014013956
],
[
1.2070757549519997,
4.052028195645,
3.7099638604400003
],
[
3.999913754952,
4.425550304355,
0.2750881395600005
]
] |
[
[
5.585676,
0,
3.420240117237096e-16
],
[
-3.4606797915151397e-16,
5.651719,
3.4606797915151397e-16
],
[
0,
0,
7.970104
]
] |
[
38,
38,
38,
38,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.102792
| 0
| 0.061077
| 62
| 62
|
[
"O",
"Os",
"Sr"
] |
mp-753138
|
mp-753138
|
Fe2OF3
|
# generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74280993
_cell_length_b 5.74358566
_cell_length_c 5.74367733
_cell_angle_alpha 105.84551326
_cell_angle_beta 65.76000559
_cell_angle_gamma 71.54828341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe4 O2 F6'
_cell_volume 144.99531592
_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
Fe Fe0 1 0.25368600 0.49870300 0.24761200 1
Fe Fe1 1 0.53853500 0.96254000 0.49892100 1
Fe Fe2 1 0.75104900 0.50127700 0.74767700 1
Fe Fe3 1 0.96361000 0.03745500 0.99894200 1
O O4 1 0.83118200 0.66742500 0.50136600 1
O O5 1 0.66616300 0.33260000 0.00124500 1
F F6 1 0.28466600 0.71471900 0.00061800 1
F F7 1 0.21416100 0.28531000 0.50053700 1
F F8 1 0.24932400 0.79338000 0.54423300 1
F F9 1 0.74916200 0.79359200 0.04430700 1
F F10 1 0.24932700 0.20645600 0.95728200 1
F F11 1 0.74913400 0.20654300 0.45726000 1
|
# generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23580004
_cell_length_b 6.71485009
_cell_length_c 6.92556928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe8 O4 F12'
_cell_volume 289.99063963
_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
Fe Fe0 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe1 1 0.00000000 0.78746650 0.25000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.21253350 0.75000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe5 1 0.50000000 0.28746650 0.75000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe7 1 0.50000000 0.71253350 0.25000000 1.0
O O8 1 0.00000000 0.08257000 0.25000000 1.0
O O9 1 0.50000000 0.41743000 0.25000000 1.0
O O10 1 0.50000000 0.58257000 0.75000000 1.0
O O11 1 0.00000000 0.91743000 0.75000000 1.0
F F12 1 0.50000000 0.03529100 0.25000000 1.0
F F13 1 0.50000000 0.96470900 0.75000000 1.0
F F14 1 0.25000000 0.25000000 0.54348200 1.0
F F15 1 0.75000000 0.25000000 0.54348200 1.0
F F16 1 0.75000000 0.75000000 0.45651800 1.0
F F17 1 0.25000000 0.75000000 0.45651800 1.0
F F18 1 0.00000000 0.53529100 0.75000000 1.0
F F19 1 0.00000000 0.46470900 0.25000000 1.0
F F20 1 0.75000000 0.75000000 0.04348200 1.0
F F21 1 0.25000000 0.75000000 0.04348200 1.0
F F22 1 0.25000000 0.25000000 0.95651800 1.0
F F23 1 0.75000000 0.25000000 0.95651800 1.0
|
[
[
0.024960928077249894,
2.416678825972349,
2.80649690639235
],
[
2.5175891401679475,
0.18058912944008154,
1.8363616140768264
],
[
2.6500643166804885,
2.404269951995339,
-1.2541054806924266
],
[
2.7892020795047663,
4.640287335742193,
1.4176396192293799
],
[
1.7818881043010808,
1.6032949739331248,
3.0032134474324845
],
[
-1.6865306708251535,
3.2174368656783208,
2.6244603326591367
],
[
-0.720458124694015,
1.375297582375753,
1.1221185905171194
],
[
0.808044283985739,
3.4454149738262503,
-1.2429969985859224
],
[
4.488731472336864,
0.9960845148133874,
1.6800132219596227
],
[
1.8707634653333531,
0.9950624941128728,
-0.013231893580302724
],
[
0.8367852989789576,
3.825558465894273,
1.5869752393995014
],
[
-1.780682906146082,
3.8251390517388724,
-0.10669832809383945
]
] |
[
[
5.236487935305661,
0,
-2.3577658907331864
],
[
-2.5367219154946454,
4.820852360920469,
-1.8176569362479411
],
[
0,
0,
5.74367733
]
] |
[
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.306593
| 0
| 0.050046
| 74
| 74
|
[
"F",
"Fe",
"O"
] |
mp-757790
|
mp-757790
|
LiP2WO8
|
# generated using pymatgen
data_LiP2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86777154
_cell_length_b 4.86777154
_cell_length_c 7.03914434
_cell_angle_alpha 85.94935008
_cell_angle_beta 85.94935008
_cell_angle_gamma 66.92923690
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO8
_chemical_formula_sum 'Li1 P2 W1 O8'
_cell_volume 152.90290204
_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
P P1 1 0.66141400 0.66141400 0.27087900 1
P P2 1 0.33858600 0.33858600 0.72912100 1
W W3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.76483000 0.76483000 0.45183000 1
O O5 1 0.76344800 0.76344800 0.08666800 1
O O6 1 0.78190400 0.30939300 0.29777200 1
O O7 1 0.30939300 0.78190400 0.29777200 1
O O8 1 0.69060700 0.21809600 0.70222800 1
O O9 1 0.21809600 0.69060700 0.70222800 1
O O10 1 0.23655200 0.23655200 0.91333200 1
O O11 1 0.23517000 0.23517000 0.54817000 1
|
# generated using pymatgen
data_LiP2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12164801
_cell_length_b 5.36839200
_cell_length_c 7.03914434
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.85734823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO8
_chemical_formula_sum 'Li2 P4 W2 O16'
_cell_volume 305.80580448
_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 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
P P2 1 0.33858600 0.00000000 0.27087900 1.0
P P3 1 0.66141400 0.00000000 0.72912100 1.0
P P4 1 0.83858600 0.50000000 0.27087900 1.0
P P5 1 0.16141400 0.50000000 0.72912100 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.23517000 0.00000000 0.45183000 1.0
O O9 1 0.23655200 0.00000000 0.08666800 1.0
O O10 1 0.45435150 0.76374450 0.29777200 1.0
O O11 1 0.45435150 0.23625550 0.29777200 1.0
O O12 1 0.54564850 0.76374450 0.70222800 1.0
O O13 1 0.54564850 0.23625550 0.70222800 1.0
O O14 1 0.76344800 0.00000000 0.91333200 1.0
O O15 1 0.76483000 0.00000000 0.54817000 1.0
O O16 1 0.73517000 0.50000000 0.45183000 1.0
O O17 1 0.73655200 0.50000000 0.08666800 1.0
O O18 1 0.95435150 0.26374450 0.29777200 1.0
O O19 1 0.95435150 0.73625550 0.29777200 1.0
O O20 1 0.04564850 0.26374450 0.70222800 1.0
O O21 1 0.04564850 0.73625550 0.70222800 1.0
O O22 1 0.26344800 0.50000000 0.91333200 1.0
O O23 1 0.26483000 0.50000000 0.54817000 1.0
|
[
[
0,
0,
0
],
[
2.2832754477026,
1.5146800127944582,
5.365234304513071
],
[
4.460285856375536,
2.9588658892642754,
2.361612256452742
],
[
0,
0,
3.51957217
],
[
1.5858833118800553,
1.052043789787152,
4.020374684162331
],
[
1.595202913602291,
1.0582262302237977,
6.591753114114785
],
[
3.765073744456489,
0.9756624670554015,
5.255542787238669
],
[
2.362820643243224,
3.089462114783076,
5.255542787238669
],
[
4.380740660834911,
1.3840837872756575,
2.471303773727145
],
[
2.9784875596216467,
3.497883435003332,
2.471303773727145
],
[
5.1483583904758445,
3.4153196718349363,
1.1350934468510279
],
[
5.157677992198081,
3.4215021122715816,
3.706471876803483
]
] |
[
[
4.855611823390914,
0,
0.3438511104829066
],
[
1.887949480687221,
4.473545902058734,
0.3438511104829066
],
[
0,
0,
7.03914434
]
] |
[
3,
15,
15,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.510894
| 2.498
| 0.054507
| 12
| 12
|
[
"Li",
"O",
"P",
"W"
] |
mp-31038
|
mp-31038
|
CuSe2Cl
|
# generated using pymatgen
data_CuSe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96140500
_cell_length_b 7.75839900
_cell_length_c 12.05966452
_cell_angle_alpha 65.49874372
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe2Cl
_chemical_formula_sum 'Cu4 Se8 Cl4'
_cell_volume 422.40649405
_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
Cu Cu0 1 0.35959200 0.17557300 0.75195000 1
Cu Cu1 1 0.85959200 0.82442700 0.74805000 1
Cu Cu2 1 0.64040800 0.82442700 0.24805000 1
Cu Cu3 1 0.14040800 0.17557300 0.25195000 1
Se Se4 1 0.46899500 0.30297800 0.34161400 1
Se Se5 1 0.96899500 0.69702200 0.15838600 1
Se Se6 1 0.53100500 0.69702200 0.65838600 1
Se Se7 1 0.03100500 0.30297800 0.84161400 1
Se Se8 1 0.31004100 0.58324700 0.33824700 1
Se Se9 1 0.81004100 0.41675300 0.16175300 1
Se Se10 1 0.68995900 0.41675300 0.66175300 1
Se Se11 1 0.18995900 0.58324700 0.83824700 1
Cl Cl12 1 0.61002400 0.91599500 0.87666100 1
Cl Cl13 1 0.11002400 0.08400500 0.62333900 1
Cl Cl14 1 0.38997600 0.08400500 0.12333900 1
Cl Cl15 1 0.88997600 0.91599500 0.37666100 1
|
# generated using pymatgen
data_CuSe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75839900
_cell_length_b 4.96140500
_cell_length_c 12.05966452
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.50125628
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe2Cl
_chemical_formula_sum 'Cu4 Se8 Cl4'
_cell_volume 422.40649389
_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
Cu Cu0 1 0.17557300 0.64040800 0.24805000 1.0
Cu Cu1 1 0.82442700 0.14040800 0.25195000 1.0
Cu Cu2 1 0.82442700 0.35959200 0.75195000 1.0
Cu Cu3 1 0.17557300 0.85959200 0.74805000 1.0
Se Se4 1 0.30297800 0.53100500 0.65838600 1.0
Se Se5 1 0.69702200 0.03100500 0.84161400 1.0
Se Se6 1 0.69702200 0.46899500 0.34161400 1.0
Se Se7 1 0.30297800 0.96899500 0.15838600 1.0
Se Se8 1 0.58324700 0.68995900 0.66175300 1.0
Se Se9 1 0.41675300 0.18995900 0.83824700 1.0
Se Se10 1 0.41675300 0.31004100 0.33824700 1.0
Se Se11 1 0.58324700 0.81004100 0.16175300 1.0
Cl Cl12 1 0.91599500 0.38997600 0.12333900 1.0
Cl Cl13 1 0.08400500 0.88997600 0.37666100 1.0
Cl Cl14 1 0.08400500 0.61002400 0.87666100 1.0
Cl Cl15 1 0.91599500 0.11002400 0.62333900 1.0
|
[
[
1.7840815467599997,
6.97918608832957,
6.754654044551416
],
[
4.26478404676,
4.3076274273399635,
7.3817434603339755
],
[
3.17732345324,
0.5453562554501199,
2.6696109587055115
],
[
0.6966209532399998,
3.2169149164397246,
2.0425215429229526
],
[
2.326874137974999,
4.8502597984616385,
2.6466787674403847
],
[
4.807576637975,
6.4365537172078975,
0.174946511280056
],
[
2.6345308620249996,
2.674282545318052,
6.7775862358165435
],
[
0.15382836202499994,
1.0879886265717917,
9.24931849197687
],
[
1.5382389676049997,
6.9338206225389225,
2.0850966983172103
],
[
4.018941467605,
4.352992893130613,
0.7365285804032308
],
[
3.423166032395,
0.5907217212407682,
7.33916830493972
],
[
0.9424635323949997,
3.1715494506490756,
8.687736422853698
],
[
3.0265761237199995,
5.964373636051033,
8.42069764128061
],
[
0.5458736237199997,
5.322439879618501,
5.715699863604781
],
[
1.9348288762799997,
1.5601687077286561,
1.003567361976318
],
[
4.41553137628,
2.2021024641611895,
3.7085651396521473
]
] |
[
[
4.961405,
0,
3.037984376261837e-16
],
[
-4.607453348179261e-16,
7.524542343779691,
-1.890507222908024
],
[
0,
0,
11.314772226164951
]
] |
[
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.675714
| 0.8538
| 0
| 14
| 14
|
[
"Cu",
"Se",
"Cl"
] |
mp-2965
|
mp-2965
|
Ce(MnSi)2
|
# generated using pymatgen
data_Ce(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90215076
_cell_length_b 5.90215076
_cell_length_c 5.90215076
_cell_angle_alpha 140.97982313
_cell_angle_beta 140.97982313
_cell_angle_gamma 56.36855473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(MnSi)2
_chemical_formula_sum 'Ce1 Mn2 Si2'
_cell_volume 80.85418721
_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
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62176100 0.62176100 0.00000000 1
Si Si4 1 0.37823900 0.37823900 0.00000000 1
|
# generated using pymatgen
data_Ce(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94231600
_cell_length_b 3.94231600
_cell_length_c 10.40470199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(MnSi)2
_chemical_formula_sum 'Ce2 Mn4 Si4'
_cell_volume 161.70837400
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87823900 1.0
Si Si7 1 0.00000000 0.00000000 0.62176100 1.0
Si Si8 1 0.00000000 0.00000000 0.37823900 1.0
Si Si9 1 0.50000000 0.50000000 0.12176100 1.0
|
[
[
0,
0,
0
],
[
2.67034344811079,
0.9216400259372067,
1.6344489458979894
],
[
0.5791126244729979,
2.7649200778116203,
1.6344489459861156
],
[
2.020385057145769,
2.2921592966669744,
-0.19995037915588665
],
[
1.2290710154380196,
1.3944008070818528,
3.4688482710399917
]
] |
[
[
3.715958859929687,
0,
-1.3166264341460736
],
[
-0.4665027873458984,
3.6865601037488274,
-1.3166264339698213
],
[
0,
0,
5.90215076
]
] |
[
58,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.557077
| 0
| 0
| 139
| 139
|
[
"Ce",
"Mn",
"Si"
] |
mp-25440
|
mp-25440
|
VPO4F
|
# generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21074000
_cell_length_b 5.21938661
_cell_length_c 7.34843464
_cell_angle_alpha 107.53153978
_cell_angle_beta 108.78057635
_cell_angle_gamma 95.94824037
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V2 P2 O8 F2'
_cell_volume 175.91415455
_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 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
P P2 1 0.88693900 0.57057800 0.23819800 1
P P3 1 0.11306100 0.42942200 0.76180200 1
O O4 1 0.18400400 0.74715200 0.88385300 1
O O5 1 0.15904100 0.27556000 0.91250800 1
O O6 1 0.81543400 0.33953400 0.60059000 1
O O7 1 0.32404500 0.37434700 0.65326700 1
O O8 1 0.84095900 0.72444000 0.08749200 1
O O9 1 0.18456600 0.66046600 0.39941000 1
O O10 1 0.67595500 0.62565300 0.34673300 1
O O11 1 0.81599600 0.25284800 0.11614700 1
F F12 1 0.67985100 0.84833800 0.73525300 1
F F13 1 0.32014900 0.15166200 0.26474700 1
|
# generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21074000
_cell_length_b 5.21938661
_cell_length_c 7.34843464
_cell_angle_alpha 107.53153978
_cell_angle_beta 108.78057635
_cell_angle_gamma 95.94824037
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V2 P2 O8 F2'
_cell_volume 175.91415472
_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 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.88693900 0.57057800 0.23819800 1.0
P P3 1 0.11306100 0.42942200 0.76180200 1.0
O O4 1 0.18400400 0.74715200 0.88385300 1.0
O O5 1 0.15904100 0.27556000 0.91250800 1.0
O O6 1 0.81543400 0.33953400 0.60059000 1.0
O O7 1 0.32404500 0.37434700 0.65326700 1.0
O O8 1 0.84095900 0.72444000 0.08749200 1.0
O O9 1 0.18456600 0.66046600 0.39941000 1.0
O O10 1 0.67595500 0.62565300 0.34673300 1.0
O O11 1 0.81599600 0.25284800 0.11614700 1.0
F F12 1 0.67985100 0.84833800 0.73525300 1.0
F F13 1 0.32014900 0.15166200 0.26474700 1.0
|
[
[
0,
0,
0
],
[
1.9136853949737087,
2.4262601096631586,
2.049312240353025
],
[
3.7445211377753624,
2.7687412817027717,
-0.6346056022031513
],
[
0.08284965217205478,
2.083778937623546,
4.7332300829092
],
[
0.08144286605980461,
3.625570186910097,
5.0115542683829934
],
[
0.4798456956976529,
1.33716047163756,
6.005456536702409
],
[
3.647285769141928,
1.6475956001487417,
2.5116195551285014
],
[
1.1846093050008295,
1.8165263865441488,
3.6683183155139374
],
[
3.347525094249765,
3.5153597476887573,
-1.9068320559963599
],
[
0.1800850208054896,
3.2049246191775755,
1.5870049255775478
],
[
2.642761484946588,
3.0359938327821685,
0.4303061651921126
],
[
3.7459279238876135,
1.2269500324162208,
-0.9129297876769435
],
[
2.4157051158655656,
4.116577297822849,
2.928669970734448
],
[
1.4116656740818518,
0.7359429215034679,
1.1699545099716018
]
] |
[
[
4.933312156646189,
0,
-1.677570419591061
],
[
-1.1059413666987719,
4.852520219326317,
-1.572239739702889
],
[
0,
0,
7.34843464
]
] |
[
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.699875
| 1.6556
| 0.003526
| 2
| 2
|
[
"F",
"O",
"P",
"V"
] |
mp-625671
|
mp-625671
|
Mn(HO)2
|
# generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37010900
_cell_length_b 3.37491405
_cell_length_c 5.00514480
_cell_angle_alpha 97.61784782
_cell_angle_beta 87.94528202
_cell_angle_gamma 119.90851379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn1 H2 O2'
_cell_volume 48.88035336
_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 0.05157600 0.00585900 0.97690000 1
H H1 1 0.43023000 0.58133400 0.56899500 1
H H2 1 0.84494900 0.44931800 0.38403200 1
O O3 1 0.37527000 0.62000300 0.76079100 1
O O4 1 0.73661400 0.40600800 0.19888800 1
|
# generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37010900
_cell_length_b 3.37491405
_cell_length_c 5.00514480
_cell_angle_alpha 97.61784782
_cell_angle_beta 87.94528202
_cell_angle_gamma 119.90851379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn1 H2 O2'
_cell_volume 48.88035334
_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 0.05157600 0.00585900 0.97690000 1.0
H H1 1 0.43023000 0.58133400 0.56899500 1.0
H H2 1 0.84494900 0.44931800 0.38403200 1.0
O O3 1 0.37527000 0.62000300 0.76079100 1.0
O O4 1 0.73661400 0.40600800 0.19888800 1.0
|
[
[
3.2040089304926007,
0.01698934219037809,
0.23283970587208286
],
[
2.888512552878136,
1.685694188923239,
2.4861751425179546
],
[
1.271584096201915,
1.3028873961932588,
3.3027671602900543
],
[
3.138107564074952,
1.7978226874997418,
1.5501496494662788
],
[
1.5642168502016816,
1.177301390003589,
4.223153257763352
]
] |
[
[
3.3679421612912317,
0,
0.12083157732128642
],
[
1.6678194422470225,
2.899699981289997,
0.44739598954061754
],
[
0,
0,
5.0051448
]
] |
[
25,
1,
1,
8,
8
] |
[
1,
1,
1
] | -1.543468
| 1.5352
| 0.01719
| 1
| 1
|
[
"H",
"Mn",
"O"
] |
mp-1219512
|
mp-1219512
|
RuRhS4
|
# generated using pymatgen
data_RuRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70654000
_cell_length_b 5.69658300
_cell_length_c 5.70866191
_cell_angle_alpha 89.94215884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRhS4
_chemical_formula_sum 'Ru2 Rh2 S8'
_cell_volume 185.57582375
_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
Ru Ru0 1 0.50000000 0.00000000 0.50000000 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
S S4 1 0.88291500 0.88969700 0.61706800 1
S S5 1 0.38291500 0.11030300 0.88293200 1
S S6 1 0.11311200 0.61941800 0.11249100 1
S S7 1 0.61311200 0.38058200 0.38750900 1
S S8 1 0.11708500 0.11030300 0.38293200 1
S S9 1 0.61708500 0.88969700 0.11706800 1
S S10 1 0.88688800 0.38058200 0.88750900 1
S S11 1 0.38688800 0.61941800 0.61249100 1
|
# generated using pymatgen
data_RuRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69658300
_cell_length_b 5.70654000
_cell_length_c 5.70866191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05784116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRhS4
_chemical_formula_sum 'Ru2 Rh2 S8'
_cell_volume 185.57582378
_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
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
S S4 1 0.88969700 0.11708500 0.38293200 1.0
S S5 1 0.11030300 0.61708500 0.11706800 1.0
S S6 1 0.61941800 0.88688800 0.88750900 1.0
S S7 1 0.38058200 0.38688800 0.61249100 1.0
S S8 1 0.11030300 0.88291500 0.61706800 1.0
S S9 1 0.88969700 0.38291500 0.88293200 1.0
S S10 1 0.38058200 0.11311200 0.11249100 1.0
S S11 1 0.61941800 0.61311200 0.38750900 1.0
|
[
[
-1.7471239863015844e-16,
2.85327,
2.854330955
],
[
0,
0,
0
],
[
2.8482900486133476,
2.85327,
5.711537313001668
],
[
2.848290048613347,
5.70654,
2.8572063580016684
],
[
0.6283498744643957,
0.6681502358999993,
2.186663653674706
],
[
5.068230222762299,
3.5214202359000004,
0.6734181073286292
],
[
2.1680158465627297,
5.06106184752,
5.068677476332552
],
[
3.528564250663965,
2.2077918475200002,
3.5000661946707843
],
[
5.068230222762299,
5.038389764100001,
3.52774906232863
],
[
0.6283498744643956,
2.1851197641,
5.040994608674707
],
[
3.528564250663965,
0.64547815248,
0.6457352396707837
],
[
2.16801584656273,
3.4987481524799997,
2.2143465213325517
]
] |
[
[
5.696580097226695,
0,
0.005750806003335763
],
[
-3.494247972603169e-16,
5.70654,
3.494247972603169e-16
],
[
0,
0,
5.70866191
]
] |
[
44,
44,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.784906
| 0
| 0.007357
| 14
| 14
|
[
"Rh",
"Ru",
"S"
] |
mp-554493
|
mp-554493
|
BiAsPbO5
|
# generated using pymatgen
data_BiAsPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666524
_cell_length_b 7.26666524
_cell_length_c 7.24256962
_cell_angle_alpha 69.98597055
_cell_angle_beta 69.98597055
_cell_angle_gamma 45.53850979
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsPbO5
_chemical_formula_sum 'Bi2 As2 Pb2 O10'
_cell_volume 253.45620589
_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
Bi Bi0 1 0.01348800 0.01348800 0.75011800 1
Bi Bi1 1 0.98651200 0.98651200 0.24988200 1
As As2 1 0.66485000 0.66485000 0.34829200 1
As As3 1 0.33515000 0.33515000 0.65170800 1
Pb Pb4 1 0.33785200 0.33785200 0.12014300 1
Pb Pb5 1 0.66214800 0.66214800 0.87985700 1
O O6 1 0.19830100 0.19830100 0.70490500 1
O O7 1 0.88964800 0.39404800 0.22694600 1
O O8 1 0.80169900 0.80169900 0.29509500 1
O O9 1 0.59104100 0.59104100 0.59855200 1
O O10 1 0.60595200 0.11035200 0.77305400 1
O O11 1 0.39404800 0.88964800 0.22694600 1
O O12 1 0.76389500 0.23610500 0.00000000 1
O O13 1 0.23610500 0.76389500 0.00000000 1
O O14 1 0.40895900 0.40895900 0.40144800 1
O O15 1 0.11035200 0.60595200 0.77305400 1
|
# generated using pymatgen
data_BiAsPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40076200
_cell_length_b 5.62470200
_cell_length_c 7.24256962
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.78813680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsPbO5
_chemical_formula_sum 'Bi4 As4 Pb4 O20'
_cell_volume 506.91241174
_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
Bi Bi0 1 0.01348800 0.00000000 0.24988200 1.0
Bi Bi1 1 0.48651200 0.50000000 0.75011800 1.0
Bi Bi2 1 0.51348800 0.50000000 0.24988200 1.0
Bi Bi3 1 0.98651200 0.00000000 0.75011800 1.0
As As4 1 0.16485000 0.50000000 0.65170800 1.0
As As5 1 0.33515000 0.00000000 0.34829200 1.0
As As6 1 0.66485000 0.00000000 0.65170800 1.0
As As7 1 0.83515000 0.50000000 0.34829200 1.0
Pb Pb8 1 0.33785200 0.00000000 0.87985700 1.0
Pb Pb9 1 0.16214800 0.50000000 0.12014300 1.0
Pb Pb10 1 0.83785200 0.50000000 0.87985700 1.0
Pb Pb11 1 0.66214800 0.00000000 0.12014300 1.0
O O12 1 0.19830100 0.00000000 0.29509500 1.0
O O13 1 0.14184800 0.25220000 0.77305400 1.0
O O14 1 0.30169900 0.50000000 0.70490500 1.0
O O15 1 0.09104100 0.50000000 0.40144800 1.0
O O16 1 0.35815200 0.75220000 0.22694600 1.0
O O17 1 0.14184800 0.74780000 0.77305400 1.0
O O18 1 0.00000000 0.23610500 0.00000000 1.0
O O19 1 0.00000000 0.76389500 0.00000000 1.0
O O20 1 0.40895900 0.00000000 0.59855200 1.0
O O21 1 0.35815200 0.24780000 0.22694600 1.0
O O22 1 0.69830100 0.50000000 0.29509500 1.0
O O23 1 0.64184800 0.75220000 0.77305400 1.0
O O24 1 0.80169900 0.00000000 0.70490500 1.0
O O25 1 0.59104100 0.00000000 0.40144800 1.0
O O26 1 0.85815200 0.25220000 0.22694600 1.0
O O27 1 0.64184800 0.24780000 0.77305400 1.0
O O28 1 0.50000000 0.73610500 0.00000000 1.0
O O29 1 0.50000000 0.26389500 0.00000000 1.0
O O30 1 0.90895900 0.50000000 0.59855200 1.0
O O31 1 0.85815200 0.74780000 0.22694600 1.0
|
[
[
4.335986827173865,
5.044678569083149,
3.063753599297497
],
[
-0.19002706865767058,
1.6805014280415018,
-0.4527364330848707
],
[
1.375845284119529,
2.342326391558539,
3.2779292487590124
],
[
2.770114474396664,
4.382853605566112,
-0.6669120825463879
],
[
3.309148888754231,
0.8079833003945469,
0.6173287353018869
],
[
0.8368108697619627,
5.9171966967301035,
1.993688430910738
],
[
3.424517685252952,
4.740613005873152,
0.8921930363990047
],
[
2.9065759913811933,
1.5262526996274508,
3.3235112327316276
],
[
0.721442073263242,
1.9845669912514992,
1.7188241298136204
],
[
1.498272227672753,
4.025369937638954,
3.569609471630945
],
[
3.809750909547466,
5.1989272974972,
-1.7913542989913274
],
[
0.336208848968729,
1.5262526996274508,
4.402371465203952
],
[
3.961845456523749,
1.7101125489352997e-16,
-1.662905442462562
],
[
0.18411430199244472,
6.725179997124651,
-2.9927426313248127
],
[
2.6476875308434398,
2.699810059485697,
-0.9585923054183201
],
[
1.239383767135,
5.1989272974972005,
-0.7124940665190037
]
] |
[
[
5.186374379363327,
0,
-2.1768769823896768
],
[
-1.0404146208471337,
6.725179997124651,
-2.478771091397698
],
[
0,
0,
7.26666524
]
] |
[
83,
83,
33,
33,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.723515
| 2.4703
| 0.011076
| 12
| 12
|
[
"As",
"Bi",
"O",
"Pb"
] |
mp-11984
|
mp-11984
|
YMgTl
|
# generated using pymatgen
data_YMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57521917
_cell_length_b 7.57521917
_cell_length_c 4.67931100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999274
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgTl
_chemical_formula_sum 'Y3 Mg3 Tl3'
_cell_volume 232.54284373
_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 0.43088100 0.43088100 0.00000000 1
Y Y1 1 0.56911900 0.00000000 0.00000000 1
Y Y2 1 0.00000000 0.56911900 0.00000000 1
Mg Mg3 1 0.00000000 0.24281100 0.50000000 1
Mg Mg4 1 0.75718900 0.75718900 0.50000000 1
Mg Mg5 1 0.24281100 0.00000000 0.50000000 1
Tl Tl6 1 0.66666700 0.33333300 0.50000000 1
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1
Tl Tl8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_YMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57521917
_cell_length_b 7.57521917
_cell_length_c 4.67931100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgTl
_chemical_formula_sum 'Y3 Mg3 Tl3'
_cell_volume 232.54282678
_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 0.43088100 0.43088100 0.00000000 1.0
Y Y1 1 0.56911900 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.56911900 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24281100 0.50000000 1.0
Mg Mg4 1 0.75718900 0.75718900 0.50000000 1.0
Mg Mg5 1 0.24281100 0.00000000 0.50000000 1.0
Tl Tl6 1 0.66666667 0.33333333 0.50000000 1.0
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
1.4294382370404348e-15,
3.7336099974935024,
5.419618117505306
],
[
1.0822302137412732e-15,
2.826722722892748,
1.6320086474178075
],
[
4.679311000000003,
6.560332720386251,
0.5235907425455745
],
[
2.3396555000000028,
6.560332720386251,
-1.9482638743787863
],
[
2.3396555000000006,
1.592920948169706,
6.6555456972161195
],
[
2.339655500000002,
4.967411772216545,
2.867935684631354
],
[
2.339655500000001,
2.186777573462084,
3.787609307911448
],
[
0,
0,
0
],
[
2.339655500000002,
4.373555146924167,
-5.541771041982727e-7
]
] |
[
[
4.679311,
0,
2.8652516191825e-16
],
[
2.5116684507817082e-15,
6.560332720386251,
-3.787610416265656
],
[
0,
0,
7.57521917
]
] |
[
39,
39,
39,
12,
12,
12,
81,
81,
81
] |
[
1,
1,
1
] | -0.350482
| 0
| 0
| 189
| 189
|
[
"Y",
"Mg",
"Tl"
] |
mp-1095264
|
mp-1095264
|
OsO2
|
# generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92719000
_cell_length_b 4.92719000
_cell_length_c 4.92719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os4 O8'
_cell_volume 119.61838345
_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
Os Os0 1 0.50000000 0.50000000 0.00000000 1
Os Os1 1 0.50000000 0.00000000 0.50000000 1
Os Os2 1 0.00000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.15045100 0.84954900 0.34954900 1
O O5 1 0.84954900 0.34954900 0.15045100 1
O O6 1 0.34954900 0.15045100 0.84954900 1
O O7 1 0.65045100 0.65045100 0.65045100 1
O O8 1 0.84954900 0.15045100 0.65045100 1
O O9 1 0.15045100 0.65045100 0.84954900 1
O O10 1 0.65045100 0.84954900 0.15045100 1
O O11 1 0.34954900 0.34954900 0.34954900 1
|
# generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92719000
_cell_length_b 4.92719000
_cell_length_c 4.92719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os4 O8'
_cell_volume 119.61838345
_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
Os Os0 1 0.50000000 0.50000000 0.00000000 1.0
Os Os1 1 0.50000000 0.00000000 0.50000000 1.0
Os Os2 1 0.00000000 0.50000000 0.50000000 1.0
Os Os3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.15045100 0.84954900 0.34954900 1.0
O O5 1 0.84954900 0.34954900 0.15045100 1.0
O O6 1 0.34954900 0.15045100 0.84954900 1.0
O O7 1 0.65045100 0.65045100 0.65045100 1.0
O O8 1 0.84954900 0.15045100 0.65045100 1.0
O O9 1 0.15045100 0.65045100 0.84954900 1.0
O O10 1 0.65045100 0.84954900 0.15045100 1.0
O O11 1 0.34954900 0.34954900 0.34954900 1.0
|
[
[
2.463595,
2.463595,
3.017033731145424e-16
],
[
2.463595,
0,
2.463595
],
[
-1.508516865572712e-16,
2.463595,
2.463595
],
[
0,
0,
0
],
[
0.7413006626899998,
4.18588933731,
1.7222943373100004
],
[
4.18588933731,
1.7222943373100001,
0.7413006626900004
],
[
1.7222943373100001,
0.7413006626900001,
4.185889337310001
],
[
3.2048956626900003,
3.2048956626900003,
3.2048956626900007
],
[
4.18588933731,
0.7413006626900001,
3.2048956626900007
],
[
0.7413006626899998,
3.2048956626900003,
4.185889337310001
],
[
3.20489566269,
4.18588933731,
0.7413006626900005
],
[
1.7222943373100001,
1.7222943373100001,
1.7222943373100004
]
] |
[
[
4.92719,
0,
3.017033731145424e-16
],
[
-3.017033731145424e-16,
4.92719,
3.017033731145424e-16
],
[
0,
0,
4.92719
]
] |
[
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.266437
| 0
| 0.076964
| 205
| 205
|
[
"O",
"Os"
] |
mp-5860
|
mp-5860
|
K2HgO2
|
# generated using pymatgen
data_K2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62396813
_cell_length_b 7.62396813
_cell_length_c 7.62396813
_cell_angle_alpha 149.62171055
_cell_angle_beta 149.62171055
_cell_angle_gamma 43.49697540
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgO2
_chemical_formula_sum 'K2 Hg1 O2'
_cell_volume 113.02071795
_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 0.66939100 0.66939100 0.00000000 1
K K1 1 0.33060900 0.33060900 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.85838900 0.85838900 0.00000000 1
O O4 1 0.14161100 0.14161100 0.00000000 1
|
# generated using pymatgen
data_K2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99505600
_cell_length_b 3.99505600
_cell_length_c 14.16257799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgO2
_chemical_formula_sum 'K4 Hg2 O4'
_cell_volume 226.04143540
_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 0.50000000 0.83060900 1.0
K K1 1 0.00000000 0.00000000 0.66939100 1.0
K K2 1 0.00000000 0.00000000 0.33060900 1.0
K K3 1 0.50000000 0.50000000 0.16939100 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.64161100 1.0
O O7 1 0.00000000 0.00000000 0.85838900 1.0
O O8 1 0.00000000 0.00000000 0.14161100 1.0
O O9 1 0.50000000 0.50000000 0.35838900 1.0
|
[
[
2.3906067955843953,
2.5738124836940974,
1.1815198792755495
],
[
1.1807092149152905,
1.271193624386378,
4.348988237455508
],
[
0,
0,
0
],
[
3.065578378936814,
3.300510948109091,
3.6676895809552246
],
[
0.505737631562871,
0.5444951599713842,
1.8628185357758318
]
] |
[
[
3.8554933161795986,
0,
-1.046730006905339
],
[
-0.284177305679913,
3.845006108080476,
-1.0467300063636023
],
[
0,
0,
7.62396813
]
] |
[
19,
19,
80,
8,
8
] |
[
1,
1,
1
] | -1.348286
| 2.1397
| 0
| 139
| 139
|
[
"Hg",
"K",
"O"
] |
mp-1217055
|
mp-1217055
|
TiAlFeO5
|
# generated using pymatgen
data_TiAlFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22937343
_cell_length_b 5.22937343
_cell_length_c 9.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.05324948
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFeO5
_chemical_formula_sum 'Ti2 Al2 Fe2 O10'
_cell_volume 178.13854067
_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 0.13199700 0.86800300 0.06450100 1
Ti Ti1 1 0.86800300 0.13199700 0.56450100 1
Al Al2 1 0.80976800 0.19023200 0.25095300 1
Al Al3 1 0.19023200 0.80976800 0.75095300 1
Fe Fe4 1 0.86248900 0.13751100 0.93036800 1
Fe Fe5 1 0.13751100 0.86248900 0.43036800 1
O O6 1 0.69575200 0.30424800 0.41927400 1
O O7 1 0.31231100 0.68768900 0.58493500 1
O O8 1 0.68768900 0.31231100 0.08493500 1
O O9 1 0.30424800 0.69575200 0.91927400 1
O O10 1 0.94566200 0.05433800 0.38432500 1
O O11 1 0.04663200 0.95336800 0.62100300 1
O O12 1 0.95336800 0.04663200 0.12100300 1
O O13 1 0.05433800 0.94566200 0.88432500 1
O O14 1 0.25381500 0.74618500 0.24464100 1
O O15 1 0.74618500 0.25381500 0.74464100 1
|
# generated using pymatgen
data_TiAlFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74354200
_cell_length_b 9.76582199
_cell_length_c 9.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFeO5
_chemical_formula_sum 'Ti4 Al4 Fe4 O20'
_cell_volume 356.27708085
_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
Ti Ti0 1 0.50000000 0.36800300 0.93549900 1.0
Ti Ti1 1 0.00000000 0.13199700 0.43549900 1.0
Ti Ti2 1 0.00000000 0.86800300 0.93549900 1.0
Ti Ti3 1 0.50000000 0.63199700 0.43549900 1.0
Al Al4 1 0.00000000 0.19023200 0.74904700 1.0
Al Al5 1 0.50000000 0.30976800 0.24904700 1.0
Al Al6 1 0.50000000 0.69023200 0.74904700 1.0
Al Al7 1 0.00000000 0.80976800 0.24904700 1.0
Fe Fe8 1 0.00000000 0.13751100 0.06963200 1.0
Fe Fe9 1 0.50000000 0.36248900 0.56963200 1.0
Fe Fe10 1 0.50000000 0.63751100 0.06963200 1.0
Fe Fe11 1 0.00000000 0.86248900 0.56963200 1.0
O O12 1 0.00000000 0.30424800 0.58072600 1.0
O O13 1 0.50000000 0.18768900 0.41506500 1.0
O O14 1 0.00000000 0.31231100 0.91506500 1.0
O O15 1 0.50000000 0.19575200 0.08072600 1.0
O O16 1 0.00000000 0.05433800 0.61567500 1.0
O O17 1 0.50000000 0.45336800 0.37899700 1.0
O O18 1 0.00000000 0.04663200 0.87899700 1.0
O O19 1 0.50000000 0.44566200 0.11567500 1.0
O O20 1 0.50000000 0.24618500 0.75535900 1.0
O O21 1 0.00000000 0.25381500 0.25535900 1.0
O O22 1 0.50000000 0.80424800 0.58072600 1.0
O O23 1 0.00000000 0.68768900 0.41506500 1.0
O O24 1 0.50000000 0.81231100 0.91506500 1.0
O O25 1 0.00000000 0.69575200 0.08072600 1.0
O O26 1 0.50000000 0.55433800 0.61567500 1.0
O O27 1 0.00000000 0.95336800 0.37899700 1.0
O O28 1 0.50000000 0.54663200 0.87899700 1.0
O O29 1 0.00000000 0.94566200 0.11567500 1.0
O O30 1 0.00000000 0.74618500 0.75535900 1.0
O O31 1 0.50000000 0.75381500 0.25535900 1.0
|
[
[
1.8717709988275462,
3.593851790784276,
9.116742727674001
],
[
-2.469634908980749e-16,
1.289059205572108,
4.244079727674
],
[
-7.52861167818075e-16,
1.8577718493177353,
7.299707204322001
],
[
1.8717709988275462,
3.0251391470386486,
2.4270442043220015
],
[
-3.203624909592788e-16,
1.3429079480399253,
0.6785865400320005
],
[
1.8717709988275457,
3.5400030483164584,
5.551249540032001
],
[
-7.505383064974928e-16,
2.9712318096388746,
5.659364186676002
],
[
1.8717709988275466,
1.8329373639902664,
4.044943736190001
],
[
-5.708692765598761e-16,
3.0499736323661173,
8.91760673619
],
[
1.871770998827546,
1.9116791867175098,
0.7867011866760005
],
[
-6.410251712163554e-16,
0.5306552354400269,
5.99995358505
],
[
1.8717709988275462,
4.427511185192202,
3.693449318022002
],
[
-6.444019428104992e-16,
0.4553998111641824,
8.566112318022
],
[
1.8717709988275464,
4.352255760916358,
1.127290585050001
],
[
1.871770998827546,
2.4041988872759927,
7.361219702034001
],
[
-5.398343959877272e-16,
2.4787121090803925,
2.4885567020340007
]
] |
[
[
3.7435419976550928,
0,
1.0604591401346876e-15
],
[
-1.8717709988275466,
4.882910996356384,
3.2020677162978576e-16
],
[
0,
0,
9.745326
]
] |
[
22,
22,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.882358
| 1.6828
| 0.035017
| 36
| 36
|
[
"Al",
"Fe",
"O",
"Ti"
] |
mp-1101898
|
mp-1101898
|
Li4Ce3Ge4
|
# generated using pymatgen
data_Li4Ce3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48546000
_cell_length_b 6.80663800
_cell_length_c 8.34232844
_cell_angle_alpha 114.07661924
_cell_angle_beta 105.59510502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ce3Ge4
_chemical_formula_sum 'Li4 Ce3 Ge4'
_cell_volume 222.23062281
_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 0.67043600 0.98112000 0.34087300 1
Li Li1 1 0.32956400 0.01888000 0.65912700 1
Li Li2 1 0.32956400 0.64024800 0.65912700 1
Li Li3 1 0.67043600 0.35975200 0.34087300 1
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1
Ce Ce5 1 0.13032000 0.63032000 0.26064000 1
Ce Ce6 1 0.86968000 0.36968000 0.73936000 1
Ge Ge7 1 0.50000000 0.68829200 0.00000000 1
Ge Ge8 1 0.50000000 0.31170800 0.00000000 1
Ge Ge9 1 0.78619100 0.78619100 0.57238200 1
Ge Ge10 1 0.21380900 0.21380900 0.42761800 1
|
# generated using pymatgen
data_Li4Ce3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48546000
_cell_length_b 6.80663800
_cell_length_c 14.55775000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ce3Ge4
_chemical_formula_sum 'Li8 Ce6 Ge8'
_cell_volume 444.46124555
_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 0.50000000 0.81068350 0.17043650 1.0
Li Li1 1 0.00000000 0.68931650 0.32956350 1.0
Li Li2 1 0.00000000 0.31068350 0.32956350 1.0
Li Li3 1 0.50000000 0.18931650 0.17043650 1.0
Li Li4 1 0.00000000 0.31068350 0.67043650 1.0
Li Li5 1 0.50000000 0.18931650 0.82956350 1.0
Li Li6 1 0.50000000 0.81068350 0.82956350 1.0
Li Li7 1 0.00000000 0.68931650 0.67043650 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.13032000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.36968000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce12 1 0.50000000 0.00000000 0.63032000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.86968000 1.0
Ge Ge14 1 0.50000000 0.68829200 0.00000000 1.0
Ge Ge15 1 0.50000000 0.31170800 0.00000000 1.0
Ge Ge16 1 0.50000000 0.50000000 0.28619100 1.0
Ge Ge17 1 0.00000000 0.00000000 0.21380900 1.0
Ge Ge18 1 0.00000000 0.18829200 0.50000000 1.0
Ge Ge19 1 0.00000000 0.81170800 0.50000000 1.0
Ge Ge20 1 0.00000000 0.00000000 0.78619100 1.0
Ge Ge21 1 0.50000000 0.50000000 0.71380900 1.0
|
[
[
0.9276038582698104,
3.9477280737656866,
3.323393971542496
],
[
2.617679457202125,
2.2182173719227536,
1.0362525517511096
],
[
2.1360901224875843,
6.049538561619288,
-0.6891757276585113
],
[
1.4091931929843509,
0.11640688406915198,
5.048822250952116
],
[
0,
0,
0
],
[
3.4707854378090937,
2.2794267123621026,
4.092736103379241
],
[
0.07449787766284265,
3.886518733326338,
0.26691041991436454
],
[
1.6267065290971097,
4.243970922703787,
5.828134129635034
],
[
1.9185767863748266,
1.9219745229846523,
6.873840833509699
],
[
0.7580134803977389,
1.3183346297971994,
2.715796564895013
],
[
2.787269835074197,
4.84761081589124,
1.6438499583985924
]
] |
[
[
4.320330203490856,
0,
-1.2058600019922088
],
[
-0.7750468880189202,
6.165945445688441,
-2.776821914565314
],
[
0,
0,
8.342328439851128
]
] |
[
3,
3,
3,
3,
58,
58,
58,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.605437
| 0
| 0.012306
| 71
| 71
|
[
"Ce",
"Ge",
"Li"
] |
mp-1185301
|
mp-1185301
|
LiF
|
# generated using pymatgen
data_LiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13954412
_cell_length_b 3.13954412
_cell_length_c 4.94642500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiF
_chemical_formula_sum 'Li2 F2'
_cell_volume 42.22359726
_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 0.66666700 0.33333300 0.88019100 1
Li Li1 1 0.33333300 0.66666700 0.38019100 1
F F2 1 0.66666700 0.33333300 0.49480700 1
F F3 1 0.33333300 0.66666700 0.99480700 1
|
# generated using pymatgen
data_LiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13954412
_cell_length_b 3.13954412
_cell_length_c 4.94642500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiF
_chemical_formula_sum 'Li2 F2'
_cell_volume 42.22359832
_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 0.66666667 0.33333333 0.88019100 1.0
Li Li1 1 0.33333333 0.66666667 0.38019100 1.0
F F2 1 0.66666667 0.33333333 0.49480700 1.0
F F3 1 0.33333333 0.66666667 0.99480700 1.0
|
[
[
-3.5974601083312054e-16,
1.8126166661027432,
0.5926262328250012
],
[
1.5697719994959036,
0.9063083330513716,
3.0658387328250005
],
[
-3.5974601083312054e-16,
1.8126166661027432,
2.4988992850250002
],
[
1.5697719994959036,
0.9063083330513716,
0.02568678502500122
]
] |
[
[
3.139543998991807,
0,
8.893604323582686e-16
],
[
-1.5697719994959038,
2.7189249991541153,
1.9224163286699468e-16
],
[
0,
0,
4.946425
]
] |
[
3,
3,
9,
9
] |
[
1,
1,
1
] | -3.159279
| 0
| 0.006666
| 186
| 186
|
[
"F",
"Li"
] |
mp-972220
|
mp-972220
|
TiPt3
|
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61230414
_cell_length_b 5.61230414
_cell_length_c 4.52159300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti2 Pt6'
_cell_volume 123.34015464
_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 0.33333300 0.66666700 0.75000000 1
Ti Ti1 1 0.66666700 0.33333300 0.25000000 1
Pt Pt2 1 0.16739600 0.33479300 0.25000000 1
Pt Pt3 1 0.66520700 0.83260400 0.25000000 1
Pt Pt4 1 0.16739600 0.83260400 0.25000000 1
Pt Pt5 1 0.83260400 0.66520700 0.75000000 1
Pt Pt6 1 0.33479300 0.16739600 0.75000000 1
Pt Pt7 1 0.83260400 0.16739600 0.75000000 1
|
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61230414
_cell_length_b 5.61230414
_cell_length_c 4.52159300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti2 Pt6'
_cell_volume 123.34015668
_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 0.33333333 0.66666667 0.75000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.25000000 1.0
Pt Pt2 1 0.16739650 0.33479300 0.25000000 1.0
Pt Pt3 1 0.66520700 0.83260350 0.25000000 1.0
Pt Pt4 1 0.16739650 0.83260350 0.25000000 1.0
Pt Pt5 1 0.83260350 0.66520700 0.75000000 1.0
Pt Pt6 1 0.33479300 0.16739650 0.75000000 1.0
Pt Pt7 1 0.83260350 0.16739650 0.75000000 1.0
|
[
[
1.1303982500000014,
3.2402652518022874,
9.38784738382156e-8
],
[
3.391194750000001,
1.6201326259011444,
2.806152116939236
],
[
3.3911947500000017,
4.0467867145673875,
-1.3969304447213098
],
[
3.391194750000001,
1.6272271866699648,
0.000002853296853874823
],
[
3.3911947500000017,
4.046786714567387,
1.3969362915162304
],
[
1.1303982500000003,
0.813611163136044,
4.2030826555390215
],
[
1.1303982500000014,
3.2331706910334663,
2.8061493575208574
],
[
1.1303982500000003,
0.8136111631360445,
1.4092159193014797
]
] |
[
[
4.521593,
0,
2.768677197248539e-16
],
[
1.860836717890633e-15,
4.860397877703431,
-2.8061519291822883
],
[
0,
0,
5.61230414
]
] |
[
22,
22,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.838363
| 0
| 0.010822
| 194
| 194
|
[
"Ti",
"Pt"
] |
mp-568151
|
mp-568151
|
Ti5Ge3
|
# generated using pymatgen
data_Ti5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59071833
_cell_length_b 7.59071833
_cell_length_c 5.22672000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Ge3
_chemical_formula_sum 'Ti10 Ge6'
_cell_volume 260.81082130
_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 0.74906600 0.75000000 1
Ti Ti1 1 0.25093400 0.25093400 0.75000000 1
Ti Ti2 1 0.00000000 0.25093400 0.25000000 1
Ti Ti3 1 0.33333300 0.66666700 0.50000000 1
Ti Ti4 1 0.74906600 0.00000000 0.75000000 1
Ti Ti5 1 0.74906600 0.74906600 0.25000000 1
Ti Ti6 1 0.33333300 0.66666700 0.00000000 1
Ti Ti7 1 0.25093400 0.00000000 0.25000000 1
Ti Ti8 1 0.66666700 0.33333300 0.50000000 1
Ti Ti9 1 0.66666700 0.33333300 0.00000000 1
Ge Ge10 1 0.61044300 0.61044300 0.75000000 1
Ge Ge11 1 0.38955700 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.61044300 0.25000000 1
Ge Ge13 1 0.61044300 0.00000000 0.25000000 1
Ge Ge14 1 0.00000000 0.38955700 0.75000000 1
Ge Ge15 1 0.38955700 0.38955700 0.25000000 1
|
# generated using pymatgen
data_Ti5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59071833
_cell_length_b 7.59071833
_cell_length_c 5.22672000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Ge3
_chemical_formula_sum 'Ti10 Ge6'
_cell_volume 260.81082894
_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 0.74906600 0.75000000 1.0
Ti Ti1 1 0.25093400 0.25093400 0.75000000 1.0
Ti Ti2 1 0.00000000 0.25093400 0.25000000 1.0
Ti Ti3 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti4 1 0.74906600 0.00000000 0.75000000 1.0
Ti Ti5 1 0.74906600 0.74906600 0.25000000 1.0
Ti Ti6 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti7 1 0.25093400 0.00000000 0.25000000 1.0
Ti Ti8 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti9 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge10 1 0.61044300 0.61044300 0.75000000 1.0
Ge Ge11 1 0.38955700 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.61044300 0.25000000 1.0
Ge Ge13 1 0.61044300 0.00000000 0.25000000 1.0
Ge Ge14 1 0.00000000 0.38955700 0.75000000 1.0
Ge Ge15 1 0.38955700 0.38955700 0.25000000 1.0
|
[
[
1.3066800000000025,
6.573754717301452,
1.8905901797180649
],
[
1.3066800000000012,
4.92417615107013,
-2.8429742624926564
],
[
3.920040000000003,
6.573754717301453,
-1.8905895234414942
],
[
2.613360000000002,
4.382503144867636,
2.1875885651851356e-7
],
[
1.3066800000000007,
1.6495785662313227,
0.9523847390511633
],
[
3.9200400000000006,
1.649578566231322,
-0.9523845743690559
],
[
5.226720000000002,
4.382503144867636,
2.1875885696260277e-7
],
[
3.920040000000002,
4.92417615107013,
2.842974754087123
],
[
2.613360000000001,
2.191251572433818,
3.7953592743794293
],
[
8.389357181694575e-16,
2.191251572433818,
3.795359274379429
],
[
1.306680000000001,
2.5608521664078023,
-1.4785086024113374
],
[
1.3066800000000016,
4.012902550893651,
2.316850635069814
],
[
3.920040000000003,
6.573754717301453,
0.8383420326584754
],
[
3.920040000000001,
2.5608521664078023,
1.4785088580684722
],
[
1.3066800000000025,
6.573754717301453,
-0.8383413763819045
],
[
3.9200400000000015,
4.01290255089365,
-2.3168502344503743
]
] |
[
[
5.22672,
0,
3.200442959019727e-16
],
[
2.516807154508372e-15,
6.573754717301453,
-3.795358836861714
],
[
0,
0,
7.590718329999999
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.695805
| 0
| 0
| 193
| 193
|
[
"Ge",
"Ti"
] |
mp-1183335
|
mp-1183335
|
BaSr3
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47802014
_cell_length_b 7.47802014
_cell_length_c 7.47802014
_cell_angle_alpha 131.46064980
_cell_angle_beta 131.46064980
_cell_angle_gamma 71.08221751
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba1 Sr3'
_cell_volume 229.95062383
_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 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14741000
_cell_length_b 6.14741000
_cell_length_c 12.16971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba2 Sr6'
_cell_volume 459.90124750
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr4 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.9182617861736415,
1.371770608266578,
1.2122283151466875
],
[
0.5465698605661959,
4.115311824799734,
1.2122283153689355
],
[
2.232415823369918,
2.743541216533156,
-2.5267817547421894
]
] |
[
[
5.604107748977364,
0,
-2.5267817549644382
],
[
-1.1392761022375262,
5.487082433066311,
-2.52678175451994
],
[
0,
0,
7.478020140000001
]
] |
[
56,
38,
38,
38
] |
[
1,
1,
1
] | 0.0066
| 0
| 0.012265
| 139
| 139
|
[
"Ba",
"Sr"
] |
mp-1183920
|
mp-1183920
|
CsPaO3
|
# generated using pymatgen
data_CsPaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45660100
_cell_length_b 4.45660100
_cell_length_c 4.45660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPaO3
_chemical_formula_sum 'Cs1 Pa1 O3'
_cell_volume 88.51385590
_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
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsPaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45660100
_cell_length_b 4.45660100
_cell_length_c 4.45660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPaO3
_chemical_formula_sum 'Cs1 Pa1 O3'
_cell_volume 88.51385590
_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 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.2283005,
2.2283005,
2.2283005000000005
],
[
2.2283005,
2.2283005,
2.728881074863447e-16
],
[
2.2283005,
0,
2.2283005
],
[
-1.3644405374317235e-16,
2.2283005,
2.2283005
]
] |
[
[
4.456601,
0,
2.728881074863447e-16
],
[
-2.728881074863447e-16,
4.456601,
2.728881074863447e-16
],
[
0,
0,
4.456601
]
] |
[
55,
91,
8,
8,
8
] |
[
1,
1,
1
] | -3.466064
| 3.0169
| 0
| 221
| 221
|
[
"Cs",
"O",
"Pa"
] |
mp-1220546
|
mp-1220546
|
NbCrFe
|
# generated using pymatgen
data_NbCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88492457
_cell_length_b 4.88492457
_cell_length_c 7.80250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.76324468
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrFe
_chemical_formula_sum 'Nb4 Cr4 Fe4'
_cell_volume 159.98840735
_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 0.33315700 0.66684300 0.19243400 1
Nb Nb1 1 0.66580700 0.33419300 0.31467600 1
Nb Nb2 1 0.66580700 0.33419300 0.68532400 1
Nb Nb3 1 0.33315700 0.66684300 0.80756600 1
Cr Cr4 1 0.99914000 0.00086000 0.25909600 1
Cr Cr5 1 0.99914000 0.00086000 0.74090400 1
Cr Cr6 1 0.82989400 0.65833000 0.00000000 1
Cr Cr7 1 0.34167000 0.17010600 0.00000000 1
Fe Fe8 1 0.82917800 0.17082200 0.00000000 1
Fe Fe9 1 0.17163000 0.34111100 0.50000000 1
Fe Fe10 1 0.65888900 0.82837000 0.50000000 1
Fe Fe11 1 0.17253700 0.82746300 0.50000000 1
|
# generated using pymatgen
data_NbCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82846200
_cell_length_b 8.49328599
_cell_length_c 7.80250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrFe
_chemical_formula_sum 'Nb8 Cr8 Fe8'
_cell_volume 319.97681421
_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
Nb Nb0 1 0.50000000 0.16684300 0.80756600 1.0
Nb Nb1 1 0.00000000 0.33419300 0.68532400 1.0
Nb Nb2 1 0.00000000 0.33419300 0.31467600 1.0
Nb Nb3 1 0.50000000 0.16684300 0.19243400 1.0
Nb Nb4 1 0.00000000 0.66684300 0.80756600 1.0
Nb Nb5 1 0.50000000 0.83419300 0.68532400 1.0
Nb Nb6 1 0.50000000 0.83419300 0.31467600 1.0
Nb Nb7 1 0.00000000 0.66684300 0.19243400 1.0
Cr Cr8 1 0.00000000 0.00086000 0.74090400 1.0
Cr Cr9 1 0.00000000 0.00086000 0.25909600 1.0
Cr Cr10 1 0.75588800 0.41421800 0.00000000 1.0
Cr Cr11 1 0.24411200 0.41421800 0.00000000 1.0
Cr Cr12 1 0.50000000 0.50086000 0.74090400 1.0
Cr Cr13 1 0.50000000 0.50086000 0.25909600 1.0
Cr Cr14 1 0.25588800 0.91421800 0.00000000 1.0
Cr Cr15 1 0.74411200 0.91421800 0.00000000 1.0
Fe Fe16 1 0.00000000 0.17082200 0.00000000 1.0
Fe Fe17 1 0.74362950 0.08474050 0.50000000 1.0
Fe Fe18 1 0.25637050 0.08474050 0.50000000 1.0
Fe Fe19 1 0.50000000 0.32746300 0.50000000 1.0
Fe Fe20 1 0.50000000 0.67082200 0.00000000 1.0
Fe Fe21 1 0.24362950 0.58474050 0.50000000 1.0
Fe Fe22 1 0.75637050 0.58474050 0.50000000 1.0
Fe Fe23 1 0.00000000 0.82746300 0.50000000 1.0
|
[
[
2.414230998006037,
1.4170453150532263,
6.301036137698
],
[
-1.2049263365614185e-15,
2.8383967261052785,
5.347242565972
],
[
-1.2049263365614185e-15,
2.8383967261052785,
2.455260434028
],
[
2.414230998006037,
1.4170453150532263,
1.5014668623020009
],
[
-3.139898961002253e-18,
0.0073042259546153695,
5.780905682712
],
[
-3.139898961002253e-18,
0.0073042259546153695,
2.0215973172879997
],
[
-1.1786855147705015,
3.51807193775416,
4.804675535900217e-16
],
[
1.1786855147704984,
3.51807193775416,
1.1482564167926717e-15
],
[
-3.7815596865697146e-16,
1.4508401000223103,
3.358399273676092e-16
],
[
3.590586779863462,
0.7197253017523535,
3.901251500000001
],
[
1.2378752161486135,
0.7197253017523539,
3.9012515000000003
],
[
2.4142309980060372,
2.7812369113674205,
3.901251500000001
]
] |
[
[
4.828461996012075,
0,
1.367791962711071e-15
],
[
-2.4142309980060395,
4.246642996868991,
2.9911536193633804e-16
],
[
0,
0,
7.802503
]
] |
[
41,
41,
41,
41,
24,
24,
24,
24,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.062939
| 0
| 0.019196
| 38
| 38
|
[
"Cr",
"Fe",
"Nb"
] |
mp-558946
|
mp-558946
|
BaSbSe2F
|
# generated using pymatgen
data_BaSbSe2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31480000
_cell_length_b 6.45053081
_cell_length_c 14.27395637
_cell_angle_alpha 94.57757789
_cell_angle_beta 93.90035288
_cell_angle_gamma 89.89509068
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbSe2F
_chemical_formula_sum 'Ba4 Sb4 Se8 F4'
_cell_volume 578.23182600
_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
Ba Ba0 1 0.26999200 0.52263300 0.60717000 1
Ba Ba1 1 0.22980000 0.98435700 0.39334500 1
Ba Ba2 1 0.73000800 0.47736700 0.39283000 1
Ba Ba3 1 0.77020000 0.01564300 0.60665500 1
Sb Sb4 1 0.73633300 0.97112100 0.12723800 1
Sb Sb5 1 0.23216400 0.37896900 0.12772300 1
Sb Sb6 1 0.26366700 0.02887900 0.87276200 1
Sb Sb7 1 0.76783600 0.62103100 0.87227700 1
Se Se8 1 0.34586600 0.62978400 0.88478500 1
Se Se9 1 0.28543600 0.03985200 0.69578200 1
Se Se10 1 0.21636300 0.46957600 0.30349700 1
Se Se11 1 0.65413400 0.37021600 0.11521500 1
Se Se12 1 0.78363700 0.53042400 0.69650300 1
Se Se13 1 0.83799400 0.02526300 0.87261400 1
Se Se14 1 0.16200600 0.97473700 0.12738600 1
Se Se15 1 0.71456400 0.96014800 0.30421800 1
F F16 1 0.99973400 0.25308900 0.50166800 1
F F17 1 0.50004200 0.24908600 0.50156700 1
F F18 1 0.49995800 0.75091400 0.49843300 1
F F19 1 0.00026600 0.74691100 0.49833200 1
|
# generated using pymatgen
data_BaSbSe2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31480000
_cell_length_b 6.45053081
_cell_length_c 14.27395637
_cell_angle_alpha 94.57757789
_cell_angle_beta 93.90035288
_cell_angle_gamma 89.89509068
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbSe2F
_chemical_formula_sum 'Ba4 Sb4 Se8 F4'
_cell_volume 578.23182582
_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
Ba Ba0 1 0.26999200 0.52263300 0.60717000 1.0
Ba Ba1 1 0.22980000 0.98435700 0.39334500 1.0
Ba Ba2 1 0.73000800 0.47736700 0.39283000 1.0
Ba Ba3 1 0.77020000 0.01564300 0.60665500 1.0
Sb Sb4 1 0.73633300 0.97112100 0.12723800 1.0
Sb Sb5 1 0.23216400 0.37896900 0.12772300 1.0
Sb Sb6 1 0.26366700 0.02887900 0.87276200 1.0
Sb Sb7 1 0.76783600 0.62103100 0.87227700 1.0
Se Se8 1 0.34586600 0.62978400 0.88478500 1.0
Se Se9 1 0.28543600 0.03985200 0.69578200 1.0
Se Se10 1 0.21636300 0.46957600 0.30349700 1.0
Se Se11 1 0.65413400 0.37021600 0.11521500 1.0
Se Se12 1 0.78363700 0.53042400 0.69650300 1.0
Se Se13 1 0.83799400 0.02526300 0.87261400 1.0
Se Se14 1 0.16200600 0.97473700 0.12738600 1.0
Se Se15 1 0.71456400 0.96014800 0.30421800 1.0
F F16 1 0.99973400 0.25308900 0.50166800 1.0
F F17 1 0.50004200 0.24908600 0.50156700 1.0
F F18 1 0.49995800 0.75091400 0.49843300 1.0
F F19 1 0.00026600 0.74691100 0.49833200 1.0
|
[
[
4.588073440240204,
3.0694281594784703,
9.226040017311707
],
[
4.852030173506777,
0.10058312514003188,
5.953475594783225
],
[
1.688839649593673,
3.3604845899961906,
5.992267488004349
],
[
1.4248829163270997,
6.329329624334629,
9.264831910532832
],
[
1.6604762352956945,
0.18568945029207864,
1.9443128277323252
],
[
4.823054662829024,
3.993175144718998,
2.4726427374028797
],
[
4.616436854538181,
6.244223299182583,
13.273994677583731
],
[
1.4538584270048531,
2.436737604755663,
12.745664767913174
],
[
4.11254646915665,
2.380456578459511,
13.100951024088879
],
[
4.479543608282729,
6.173667866582597,
10.732790181374988
],
[
4.924711317597599,
3.4105800402273476,
4.94177500063774
],
[
2.1643666206772276,
4.04945617101515,
2.117356481227176
],
[
1.3522017722362771,
3.0193327092473132,
10.276532504678315
],
[
0.9979926878814882,
6.267473863684682,
13.027046252487905
],
[
5.278920401952388,
0.1624388857899793,
2.1912612528281508
],
[
1.7973694815511472,
0.25624488289206415,
4.485517323941069
],
[
-0.015698012208207244,
4.802572561622869,
7.54541818784257
],
[
3.1323554399090785,
4.828311502359015,
7.76067588119531
],
[
3.1445576499247982,
1.6016012471156456,
7.457631624120745
],
[
6.292611102042083,
1.6273401878517926,
7.6728893174734845
]
] |
[
[
6.300174038598152,
0,
0.4295417597554923
],
[
-0.023260948764275237,
6.429912749474661,
0.5148093755605617
],
[
0,
0,
14.27395637
]
] |
[
56,
56,
56,
56,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.991281
| 1.45
| 0.003932
| 2
| 2
|
[
"Ba",
"F",
"Sb",
"Se"
] |
mp-23752
|
mp-23752
|
Cs2MgH4
|
# generated using pymatgen
data_Cs2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08599781
_cell_length_b 8.08599781
_cell_length_c 8.08599781
_cell_angle_alpha 148.98433617
_cell_angle_beta 148.98433617
_cell_angle_gamma 44.43436302
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgH4
_chemical_formula_sum 'Cs2 Mg1 H4'
_cell_volume 139.95345537
_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 0.64480900 0.64480900 0.00000000 1
Cs Cs1 1 0.35519100 0.35519100 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.50000000 0.00000000 0.50000000 1
H H4 1 0.00000000 0.50000000 0.50000000 1
H H5 1 0.86920900 0.86920900 0.00000000 1
H H6 1 0.13079100 0.13079100 0.00000000 1
|
# generated using pymatgen
data_Cs2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32390800
_cell_length_b 4.32390800
_cell_length_c 14.97134201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgH4
_chemical_formula_sum 'Cs4 Mg2 H8'
_cell_volume 279.90691122
_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 0.50000000 0.50000000 0.85519100 1.0
Cs Cs1 1 0.00000000 0.00000000 0.64480900 1.0
Cs Cs2 1 0.00000000 0.00000000 0.35519100 1.0
Cs Cs3 1 0.50000000 0.50000000 0.14480900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1.0
H H6 1 0.50000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.50000000 0.00000000 1.0
H H8 1 0.50000000 0.50000000 0.63079100 1.0
H H9 1 0.00000000 0.00000000 0.86920900 1.0
H H10 1 0.00000000 0.50000000 0.50000000 1.0
H H11 1 0.50000000 0.00000000 0.50000000 1.0
H H12 1 0.00000000 0.00000000 0.13079100 1.0
H H13 1 0.50000000 0.50000000 0.36920900 1.0
|
[
[
2.479748978533428,
2.678616893696276,
0.8509441742781282
],
[
1.36596188861239,
1.4755076512407144,
4.922886250560605
],
[
0,
0,
0
],
[
1.762465147685664,
4.154124544936991,
6.351872271072796
],
[
-0.1603902858872451,
2.0770622724684955,
-0.578041846346572
],
[
3.34272649712095,
3.610802441580137,
3.961089630175941
],
[
0.5029843700248687,
0.5433221033568538,
1.8127407946627931
]
] |
[
[
4.166491438920309,
0,
-1.1560836924681237
],
[
-0.3207805717744902,
4.154124544936991,
-1.1560836926931441
],
[
0,
0,
8.085997810000002
]
] |
[
55,
55,
12,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.307279
| 3.054
| 0.006913
| 139
| 139
|
[
"Cs",
"Mg",
"H"
] |
mp-3408
|
mp-3408
|
CeAlO3
|
# generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36399901
_cell_length_b 5.36399901
_cell_length_c 5.36399902
_cell_angle_alpha 60.10166632
_cell_angle_beta 60.10166632
_cell_angle_gamma 60.10167030
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce2 Al2 O6'
_cell_volume 109.38313102
_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
Ce Ce0 1 0.25000000 0.25000000 0.25000000 1
Ce Ce1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25000000 0.79399800 0.70600200 1
O O5 1 0.70600200 0.25000000 0.79399800 1
O O6 1 0.79399800 0.70600200 0.25000000 1
O O7 1 0.75000000 0.20600200 0.29399800 1
O O8 1 0.20600200 0.29399800 0.75000000 1
O O9 1 0.29399800 0.75000000 0.20600200 1
|
# generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37223984
_cell_length_b 5.37223984
_cell_length_c 13.12895608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce6 Al6 O18'
_cell_volume 328.14939960
_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
Ce Ce0 1 0.33333333 0.66666667 0.91666667 1.0
Ce Ce1 1 0.33333333 0.66666667 0.41666667 1.0
Ce Ce2 1 0.00000000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.75000000 1.0
Ce Ce4 1 0.66666667 0.33333333 0.58333333 1.0
Ce Ce5 1 0.66666667 0.33333333 0.08333333 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.33333333 0.66666667 0.16666667 1.0
Al Al8 1 0.66666667 0.33333333 0.33333333 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.33333333 0.66666667 0.66666667 1.0
Al Al11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.00000000 0.54399800 0.25000000 1.0
O O13 1 0.45600200 0.45600200 0.25000000 1.0
O O14 1 0.54399800 0.00000000 0.25000000 1.0
O O15 1 0.66666667 0.78933533 0.08333333 1.0
O O16 1 0.12266867 0.33333333 0.08333333 1.0
O O17 1 0.21066467 0.87733133 0.08333333 1.0
O O18 1 0.66666667 0.87733133 0.58333333 1.0
O O19 1 0.12266867 0.78933533 0.58333333 1.0
O O20 1 0.21066467 0.33333333 0.58333333 1.0
O O21 1 0.33333333 0.12266867 0.41666667 1.0
O O22 1 0.78933533 0.66666667 0.41666667 1.0
O O23 1 0.87733133 0.21066467 0.41666667 1.0
O O24 1 0.33333333 0.21066467 0.91666667 1.0
O O25 1 0.78933533 0.12266867 0.91666667 1.0
O O26 1 0.87733133 0.66666667 0.91666667 1.0
O O27 1 0.00000000 0.45600200 0.75000000 1.0
O O28 1 0.45600200 0.00000000 0.75000000 1.0
O O29 1 0.54399800 0.54399800 0.75000000 1.0
|
[
[
4.647725201671247,
3.2889676240301298,
8.03362802333256
],
[
1.5492417338904156,
1.0963225413433766,
2.6778760077775194
],
[
0,
0,
0
],
[
3.0984834677808313,
2.192645082686753,
5.355752015555038
],
[
2.1180740824465913,
3.2889676240301298,
4.133117726697588
],
[
3.9423558310561355,
1.28926653803948,
3.8963867944124893
],
[
1.6857787559493518,
0.9033785446472741,
5.359875517777519
],
[
4.078892853115072,
1.096322541343377,
6.57838630441249
],
[
4.511188179612311,
3.4819116207262337,
5.3516285133325585
],
[
2.2546111045055275,
3.0960236273340263,
6.8151172366975885
]
] |
[
[
4.650111065159534,
0,
2.673752505555039
],
[
1.5468558704021291,
4.385290165373506,
2.6737525055550395
],
[
0,
0,
5.36399902
]
] |
[
58,
58,
13,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.620274
| 0
| 0.000837
| 167
| 167
|
[
"Al",
"Ce",
"O"
] |
mp-975336
|
mp-975336
|
KCSN
|
# generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47980500
_cell_length_b 6.51558100
_cell_length_c 11.13901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 470.28585079
_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 0.25000000 0.77220300 0.88690300 1
K K1 1 0.25000000 0.22779700 0.38690300 1
K K2 1 0.75000000 0.77220300 0.61309700 1
K K3 1 0.75000000 0.22779700 0.11309700 1
C C4 1 0.25000000 0.25155700 0.98535500 1
C C5 1 0.25000000 0.74844300 0.48535500 1
C C6 1 0.75000000 0.25155700 0.51464500 1
C C7 1 0.75000000 0.74844300 0.01464500 1
S S8 1 0.25000000 0.90046100 0.60413200 1
S S9 1 0.25000000 0.09953900 0.10413200 1
S S10 1 0.75000000 0.90046100 0.89586800 1
S S11 1 0.75000000 0.09953900 0.39586800 1
N N12 1 0.25000000 0.35438500 0.89732600 1
N N13 1 0.25000000 0.64561500 0.39732600 1
N N14 1 0.75000000 0.35438500 0.60267400 1
N N15 1 0.75000000 0.64561500 0.10267400 1
|
# generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47980500
_cell_length_b 6.51558100
_cell_length_c 11.13901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 470.28585079
_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 0.25000000 0.77220300 0.88690300 1.0
K K1 1 0.25000000 0.22779700 0.38690300 1.0
K K2 1 0.75000000 0.77220300 0.61309700 1.0
K K3 1 0.75000000 0.22779700 0.11309700 1.0
C C4 1 0.25000000 0.25155700 0.98535500 1.0
C C5 1 0.25000000 0.74844300 0.48535500 1.0
C C6 1 0.75000000 0.25155700 0.51464500 1.0
C C7 1 0.75000000 0.74844300 0.01464500 1.0
S S8 1 0.25000000 0.90046100 0.60413200 1.0
S S9 1 0.25000000 0.09953900 0.10413200 1.0
S S10 1 0.75000000 0.90046100 0.89586800 1.0
S S11 1 0.75000000 0.09953900 0.39586800 1.0
N N12 1 0.25000000 0.35438500 0.89732600 1.0
N N13 1 0.25000000 0.64561500 0.39732600 1.0
N N14 1 0.75000000 0.35438500 0.60267400 1.0
N N15 1 0.75000000 0.64561500 0.10267400 1.0
|
[
[
1.6199512499999997,
5.031351194943,
9.879226707448
],
[
1.61995125,
1.484229805057,
4.309718707448
],
[
4.85985375,
5.031351194943,
6.829297292552001
],
[
4.85985375,
1.484229805057,
1.2597892925520005
],
[
1.61995125,
1.639040009617,
10.97588511068
],
[
1.6199512499999997,
4.876540990383,
5.40637711068
],
[
4.85985375,
1.639040009617,
5.73263888932
],
[
4.85985375,
4.876540990383,
0.16313088932000058
],
[
1.6199512499999995,
5.8670265828409995,
6.729436014112
],
[
1.61995125,
0.648554417159,
1.159928014112
],
[
4.85985375,
5.8670265828409995,
9.979087985888
],
[
4.85985375,
0.648554417159,
4.4095799858880005
],
[
1.6199512499999997,
2.309024172685,
9.995328671215999
],
[
1.6199512499999997,
4.2065568273150005,
4.425820671216
],
[
4.85985375,
2.309024172685,
6.713195328784001
],
[
4.85985375,
4.2065568273150005,
1.1436873287840006
]
] |
[
[
6.479805,
0,
3.9677362261745076e-16
],
[
-3.9896427081176553e-16,
6.515581,
3.9896427081176553e-16
],
[
0,
0,
11.139016
]
] |
[
19,
19,
19,
19,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.590566
| 4.5141
| 0.058297
| 57
| 57
|
[
"C",
"K",
"N",
"S"
] |
mp-558650
|
mp-558650
|
UCu2(PO5)2
|
# generated using pymatgen
data_UCu2(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71856446
_cell_length_b 7.71856446
_cell_length_c 5.08973513
_cell_angle_alpha 74.88156340
_cell_angle_beta 74.88156340
_cell_angle_gamma 44.34919856
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(PO5)2
_chemical_formula_sum 'U1 Cu2 P2 O10'
_cell_volume 203.38413226
_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
U U0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
P P3 1 0.35035800 0.35035800 0.92166500 1
P P4 1 0.64964200 0.64964200 0.07833500 1
O O5 1 0.28098600 0.28098600 0.22424800 1
O O6 1 0.62999000 0.19326600 0.87269000 1
O O7 1 0.71901400 0.71901400 0.77575200 1
O O8 1 0.19326600 0.62999000 0.87269000 1
O O9 1 0.09004900 0.09004900 0.66335100 1
O O10 1 0.90995100 0.90995100 0.33664900 1
O O11 1 0.71628400 0.71628400 0.27755100 1
O O12 1 0.37001000 0.80673400 0.12731000 1
O O13 1 0.80673400 0.37001000 0.12731000 1
O O14 1 0.28371600 0.28371600 0.72244900 1
|
# generated using pymatgen
data_UCu2(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.29536800
_cell_length_b 5.82644000
_cell_length_c 5.08973513
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35848485
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(PO5)2
_chemical_formula_sum 'U2 Cu4 P4 O20'
_cell_volume 406.76826461
_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 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu5 1 0.75000000 0.75000000 0.50000000 1.0
P P6 1 0.14964200 0.50000000 0.92166500 1.0
P P7 1 0.35035800 0.00000000 0.07833500 1.0
P P8 1 0.64964200 0.00000000 0.92166500 1.0
P P9 1 0.85035800 0.50000000 0.07833500 1.0
O O10 1 0.21901400 0.50000000 0.22424800 1.0
O O11 1 0.08837200 0.28163800 0.87269000 1.0
O O12 1 0.28098600 0.00000000 0.77575200 1.0
O O13 1 0.08837200 0.71836200 0.87269000 1.0
O O14 1 0.40995100 0.50000000 0.66335100 1.0
O O15 1 0.09004900 0.00000000 0.33664900 1.0
O O16 1 0.28371600 0.00000000 0.27755100 1.0
O O17 1 0.41162800 0.21836200 0.12731000 1.0
O O18 1 0.41162800 0.78163800 0.12731000 1.0
O O19 1 0.21628400 0.50000000 0.72244900 1.0
O O20 1 0.71901400 0.00000000 0.22424800 1.0
O O21 1 0.58837200 0.78163800 0.87269000 1.0
O O22 1 0.78098600 0.50000000 0.77575200 1.0
O O23 1 0.58837200 0.21836200 0.87269000 1.0
O O24 1 0.90995100 0.00000000 0.66335100 1.0
O O25 1 0.59004900 0.50000000 0.33664900 1.0
O O26 1 0.78371600 0.50000000 0.27755100 1.0
O O27 1 0.91162800 0.71836200 0.12731000 1.0
O O28 1 0.91162800 0.28163800 0.12731000 1.0
O O29 1 0.71628400 0.00000000 0.72244900 1.0
|
[
[
0,
0,
0
],
[
2.159728956837062,
2.681347596829099,
2.0960047172857847
],
[
2.4567865325559595,
0,
3.1955421778405007
],
[
0.17675174982809938,
1.878863162659699,
4.534069968971472
],
[
4.142706163846025,
3.483832030998499,
-0.3420605343999014
],
[
3.644776092464801,
1.5068422716852425,
2.6899124950465945
],
[
0.5107247280616217,
1.0364266492975454,
5.760346597297772
],
[
0.6746818212093234,
3.8558529219729563,
1.5020969395249768
],
[
0.2512603826651021,
3.3784443450527286,
4.7999578014511775
],
[
1.6006499835250403,
0.4829053394937271,
0.7451786749072103
],
[
2.718807930149083,
4.879789854164471,
3.446830759664358
],
[
3.124250770184571,
3.8412127640942693,
0.804605136656175
],
[
3.8087331856125024,
4.326268544360652,
-1.5683371627262037
],
[
4.068197531009022,
1.98425084860547,
-0.6079483668796085
],
[
1.1952071434895528,
1.5214824295639295,
3.3874042979153947
]
] |
[
[
4.913573065111919,
0,
-1.3274801043189977
],
[
-0.594115151437795,
5.362695193658198,
-2.1990749211094314
],
[
0,
0,
7.71856446
]
] |
[
92,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.48624
| 0
| 0
| 12
| 12
|
[
"Cu",
"O",
"P",
"U"
] |
mp-864655
|
mp-864655
|
PaCo3
|
# generated using pymatgen
data_PaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80399400
_cell_length_b 3.80399400
_cell_length_c 3.80399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCo3
_chemical_formula_sum 'Pa1 Co3'
_cell_volume 55.04520200
_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
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80399400
_cell_length_b 3.80399400
_cell_length_c 3.80399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCo3
_chemical_formula_sum 'Pa1 Co3'
_cell_volume 55.04520200
_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
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.9019969999999997,
1.901997,
1.9019970000000002
],
[
-1.1646372690189342e-16,
1.901997,
1.1646372690189342e-16
],
[
0,
0,
1.901997
],
[
1.901997,
0,
1.1646372690189342e-16
]
] |
[
[
3.803994,
0,
2.3292745380378684e-16
],
[
-2.3292745380378684e-16,
3.803994,
2.3292745380378684e-16
],
[
0,
0,
3.803994
]
] |
[
91,
27,
27,
27
] |
[
1,
1,
1
] | -0.325647
| 0
| 0
| 221
| 221
|
[
"Pa",
"Co"
] |
mp-1220290
|
mp-1220290
|
Nd2Ge3
|
# generated using pymatgen
data_Nd2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13985300
_cell_length_b 4.19720100
_cell_length_c 7.79855791
_cell_angle_alpha 74.38921983
_cell_angle_beta 74.60783961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3
_chemical_formula_sum 'Nd2 Ge3'
_cell_volume 125.45371014
_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
Nd Nd0 1 0.74881600 0.24881600 0.50236700 1
Nd Nd1 1 0.00212200 0.00212200 0.99575700 1
Ge Ge2 1 0.40404600 0.40404600 0.19190800 1
Ge Ge3 1 0.18334700 0.68334700 0.63330500 1
Ge Ge4 1 0.57666800 0.57666800 0.84666400 1
|
# generated using pymatgen
data_Nd2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13985300
_cell_length_b 4.19720100
_cell_length_c 14.44005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3
_chemical_formula_sum 'Nd4 Ge6'
_cell_volume 250.90742025
_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
Nd Nd0 1 0.00000000 0.50000000 0.25118400 1.0
Nd Nd1 1 0.50000000 0.50000000 0.49787900 1.0
Nd Nd2 1 0.50000000 0.00000000 0.75118400 1.0
Nd Nd3 1 0.00000000 0.00000000 0.99787900 1.0
Ge Ge4 1 0.50000000 0.50000000 0.09595450 1.0
Ge Ge5 1 0.50000000 0.00000000 0.31665300 1.0
Ge Ge6 1 0.00000000 0.00000000 0.42333250 1.0
Ge Ge7 1 0.00000000 0.00000000 0.59595450 1.0
Ge Ge8 1 0.00000000 0.50000000 0.81665300 1.0
Ge Ge9 1 0.50000000 0.50000000 0.92333250 1.0
|
[
[
2.9114292936249373,
1.0028314489590464,
2.7769763075456644
],
[
0.00781016557859822,
0.008548473389045222,
0.028361983065162102
],
[
1.487059626050968,
1.6284660438238014,
5.401621313520618
],
[
0.5193229250055371,
2.754164164760713,
1.8864052869224215
],
[
2.1223813635961246,
2.3242013447968404,
-0.08918310877238567
]
] |
[
[
3.991363647165786,
0,
-1.098817135692937
],
[
-0.31094204652880847,
4.0303976374566295,
-1.1294716296062914
],
[
0,
0,
7.798558179000299
]
] |
[
60,
60,
32,
32,
32
] |
[
1,
1,
1
] | -0.685646
| 0
| 0.078129
| 44
| 44
|
[
"Ge",
"Nd"
] |
mp-864759
|
mp-864759
|
LiYb2Ir
|
# generated using pymatgen
data_LiYb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91388301
_cell_length_b 4.91388301
_cell_length_c 4.91388301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ir
_chemical_formula_sum 'Li1 Yb2 Ir1'
_cell_volume 83.89951310
_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
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiYb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94928000
_cell_length_b 6.94928000
_cell_length_c 6.94928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ir
_chemical_formula_sum 'Li4 Yb8 Ir4'
_cell_volume 335.59805192
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.255547517884743,
3.009126507557883,
7.370824515000001
],
[
1.4185158392949144,
1.0030421691859615,
2.4569415050000005
],
[
2.837031678589829,
2.006084338371922,
4.91388301
]
] |
[
[
4.255547517884744,
0,
2.456941505
],
[
1.4185158392949135,
4.012168676743844,
2.4569415050000005
],
[
0,
0,
4.91388301
]
] |
[
3,
70,
70,
77
] |
[
1,
1,
1
] | -0.361602
| 0
| 0
| 225
| 225
|
[
"Ir",
"Li",
"Yb"
] |
mp-1220787
|
mp-1220787
|
NaLaZr2O6
|
# generated using pymatgen
data_NaLaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81018820
_cell_length_b 5.81018820
_cell_length_c 5.81018820
_cell_angle_alpha 120.17605532
_cell_angle_beta 119.18878157
_cell_angle_gamma 90.55305934
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaZr2O6
_chemical_formula_sum 'Na1 La1 Zr2 O6'
_cell_volume 139.33929273
_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 0.50867100 0.50867100 1
La La1 1 0.50000000 0.97677800 0.47677800 1
Zr Zr2 1 0.75274700 0.74962200 0.99687500 1
Zr Zr3 1 0.24725300 0.24412900 0.99687500 1
O O4 1 0.93254400 0.95316800 0.49983400 1
O O5 1 0.06745600 0.56729100 0.02062400 1
O O6 1 0.45333400 0.95316800 0.02062400 1
O O7 1 0.54666600 0.56729100 0.49983400 1
O O8 1 0.00000000 0.09425400 0.09425400 1
O O9 1 0.50000000 0.38562900 0.88562900 1
|
# generated using pymatgen
data_NaLaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79472000
_cell_length_b 5.88128400
_cell_length_c 8.17709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaZr2O6
_chemical_formula_sum 'Na2 La2 Zr4 O12'
_cell_volume 278.67858554
_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 0.50867100 0.00000000 0.00000000 1.0
Na Na1 1 0.00867100 0.50000000 0.50000000 1.0
La La2 1 0.97677800 0.50000000 0.00000000 1.0
La La3 1 0.47677800 0.00000000 0.50000000 1.0
Zr Zr4 1 0.49687500 0.50000000 0.25274700 1.0
Zr Zr5 1 0.49687500 0.50000000 0.74725300 1.0
Zr Zr6 1 0.99687500 0.00000000 0.75274700 1.0
Zr Zr7 1 0.99687500 0.00000000 0.24725300 1.0
O O8 1 0.76022900 0.73960500 0.19293900 1.0
O O9 1 0.76022900 0.26039500 0.80706100 1.0
O O10 1 0.76022900 0.26039500 0.19293900 1.0
O O11 1 0.76022900 0.73960500 0.80706100 1.0
O O12 1 0.09425400 0.00000000 0.00000000 1.0
O O13 1 0.38562900 0.50000000 0.00000000 1.0
O O14 1 0.26022900 0.23960500 0.69293900 1.0
O O15 1 0.26022900 0.76039500 0.30706100 1.0
O O16 1 0.26022900 0.76039500 0.69293900 1.0
O O17 1 0.26022900 0.23960500 0.30706100 1.0
O O18 1 0.59425400 0.50000000 0.50000000 1.0
O O19 1 0.88562900 0.00000000 0.50000000 1.0
|
[
[
4.180320208190362,
4.774586516902537,
4.253330441776884
],
[
0.9728714154419491,
2.3872932584512685,
4.388979131156662
],
[
4.220020777947735,
1.1805308400637031,
4.321396367063939
],
[
2.546653332601517,
3.5940509022523166,
7.230059101465354
],
[
3.1095698219980226,
2.6101041128490428,
3.1913237147238775
],
[
1.0115446916973612,
2.164477629466978,
6.838131829912389
],
[
2.2889404430085096,
0.32207450808417737,
4.6177521227628695
],
[
1.8321740706868728,
4.452507234231843,
5.411703421873397
],
[
6.261862298778295,
4.774586516902537,
11.261037271178058
],
[
3.9421065706333778,
2.3872932584512685,
6.097190764565379
]
] |
[
[
5.022820228388153,
0,
2.8896464908317805
],
[
1.71246296819664,
4.774586516902537,
2.8335633210829956
],
[
0,
0,
5.810188199610139
]
] |
[
11,
57,
40,
40,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.544963
| 3.737
| 0.038994
| 44
| 44
|
[
"La",
"Na",
"O",
"Zr"
] |
mp-1227435
|
mp-1227435
|
BaVSeS2
|
# generated using pymatgen
data_BaVSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92561128
_cell_length_b 6.92561128
_cell_length_c 5.67369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.02401041
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSeS2
_chemical_formula_sum 'Ba2 V2 Se2 S4'
_cell_volume 237.95791406
_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 0.32984900 0.67015100 0.50000000 1
Ba Ba1 1 0.66724100 0.33275900 0.00000000 1
V V2 1 0.00515500 0.99484500 0.27686100 1
V V3 1 0.00515500 0.99484500 0.72313900 1
Se Se4 1 0.16387600 0.33884600 0.00000000 1
Se Se5 1 0.66115400 0.83612400 0.00000000 1
S S6 1 0.15492700 0.84507300 0.00000000 1
S S7 1 0.84057300 0.67001700 0.50000000 1
S S8 1 0.32998300 0.15942700 0.50000000 1
S S9 1 0.84063300 0.15936700 0.50000000 1
|
# generated using pymatgen
data_BaVSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02752600
_cell_length_b 11.93609001
_cell_length_c 5.67369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSeS2
_chemical_formula_sum 'Ba4 V4 Se4 S8'
_cell_volume 475.91582870
_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
Ba Ba0 1 0.50000000 0.82984900 0.50000000 1.0
Ba Ba1 1 0.50000000 0.16724100 0.00000000 1.0
Ba Ba2 1 0.00000000 0.32984900 0.50000000 1.0
Ba Ba3 1 0.00000000 0.66724100 0.00000000 1.0
V V4 1 0.50000000 0.50515500 0.72313900 1.0
V V5 1 0.50000000 0.50515500 0.27686100 1.0
V V6 1 0.00000000 0.00515500 0.72313900 1.0
V V7 1 0.00000000 0.00515500 0.27686100 1.0
Se Se8 1 0.25136100 0.91251500 0.00000000 1.0
Se Se9 1 0.74863900 0.91251500 0.00000000 1.0
Se Se10 1 0.75136100 0.41251500 0.00000000 1.0
Se Se11 1 0.24863900 0.41251500 0.00000000 1.0
S S12 1 0.50000000 0.65492700 0.00000000 1.0
S S13 1 0.75529500 0.08527800 0.50000000 1.0
S S14 1 0.24470500 0.08527800 0.50000000 1.0
S S15 1 0.50000000 0.34063300 0.50000000 1.0
S S16 1 0.00000000 0.15492700 0.00000000 1.0
S S17 1 0.25529500 0.58527800 0.50000000 1.0
S S18 1 0.74470500 0.58527800 0.50000000 1.0
S S19 1 0.00000000 0.84063300 0.50000000 1.0
|
[
[
2.8368449999999994,
4.058346356721373,
0.03260407287063857
],
[
-1.2339202893978393e-16,
2.0151447588920215,
3.5029346216988726
],
[
4.1028665129099995,
6.024650535853073,
-3.307117992919997
],
[
1.5708234870899995,
6.024650535853073,
-3.307117992919997
],
[
-1.2564917985127382e-16,
2.052006830683846,
-0.0036288788063119663
],
[
-3.1004732195146603e-16,
5.063457025606617,
1.7694010281365
],
[
5.67369,
5.117650993154677,
-1.7666002955261577
],
[
2.8368449999999994,
4.057534870337258,
3.5701302271375455
],
[
2.836845,
0.9654689534344025,
1.749636780441873
],
[
2.836845,
0.9651056013221124,
5.286401789036643
]
] |
[
[
5.67369,
0,
3.474133148927173e-16
],
[
-3.708150010661889e-16,
6.055868538167327,
-3.3601410461613597
],
[
0,
0,
6.92561128
]
] |
[
56,
56,
23,
23,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.579956
| 0
| 0.05452
| 38
| 38
|
[
"Ba",
"S",
"Se",
"V"
] |
mp-1078772
|
mp-1078772
|
TmAgGe
|
# generated using pymatgen
data_TmAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12780457
_cell_length_b 7.12780457
_cell_length_c 4.17589600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAgGe
_chemical_formula_sum 'Tm3 Ag3 Ge3'
_cell_volume 183.73498168
_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
Tm Tm0 1 0.41714500 0.41714500 0.50000000 1
Tm Tm1 1 0.58285500 0.00000000 0.50000000 1
Tm Tm2 1 0.00000000 0.58285500 0.50000000 1
Ag Ag3 1 0.74845700 0.74845700 0.00000000 1
Ag Ag4 1 0.25154300 0.00000000 0.00000000 1
Ag Ag5 1 0.00000000 0.25154300 0.00000000 1
Ge Ge6 1 0.66666700 0.33333300 0.00000000 1
Ge Ge7 1 0.33333300 0.66666700 0.00000000 1
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TmAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12780457
_cell_length_b 7.12780457
_cell_length_c 4.17589600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAgGe
_chemical_formula_sum 'Tm3 Ag3 Ge3'
_cell_volume 183.73499134
_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
Tm Tm0 1 0.41714500 0.41714500 0.50000000 1.0
Tm Tm1 1 0.58285500 0.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.58285500 0.50000000 1.0
Ag Ag3 1 0.74845700 0.74845700 0.00000000 1.0
Ag Ag4 1 0.25154300 0.00000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.25154300 0.00000000 1.0
Ge Ge6 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0879480000000012,
3.597882023461612,
-2.0772379316269176
],
[
2.087948000000001,
2.574977475833431,
1.486664258216312
],
[
2.087948000000002,
6.1728594992950425,
0.590574821884094
],
[
4.175896000000001,
1.5527395970311733,
-0.8964745280305212
],
[
4.175896000000002,
4.620119902263869,
2.667428042315756
],
[
3.317105180846455e-32,
6.347237099585259e-17,
1.7929493449515101
],
[
4.175896000000001,
2.0576198330983484,
3.5639024764122484
],
[
1.5755477774583256e-15,
4.115239666196696,
3.8282449577515827e-7
],
[
2.087948,
0,
1.278499417493059e-16
]
] |
[
[
4.175896,
0,
2.556998834986118e-16
],
[
2.363321666187488e-15,
6.1728594992950425,
-3.5639017107632562
],
[
0,
0,
7.12780457
]
] |
[
69,
69,
69,
47,
47,
47,
32,
32,
32
] |
[
1,
1,
1
] | -0.63312
| 0
| 0
| 189
| 189
|
[
"Ag",
"Ge",
"Tm"
] |
mp-1224066
|
mp-1224066
|
Ho(MnAl)6
|
# generated using pymatgen
data_Ho(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63627792
_cell_length_b 6.63627792
_cell_length_c 6.63627792
_cell_angle_alpha 136.35622141
_cell_angle_beta 99.14363743
_cell_angle_gamma 96.74468193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl)6
_chemical_formula_sum 'Ho1 Mn6 Al6'
_cell_volume 187.20378676
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.23555900 0.50000000 0.73555900 1
Mn Mn6 1 0.76444100 0.50000000 0.26444100 1
Al Al7 1 0.34632600 0.34632600 0.00000000 1
Al Al8 1 0.65367400 0.65367400 0.00000000 1
Al Al9 1 0.66135400 0.00000000 0.66135400 1
Al Al10 1 0.33864600 0.00000000 0.33864600 1
Al Al11 1 0.80288300 0.30288300 0.50000000 1
Al Al12 1 0.19711700 0.69711700 0.50000000 1
|
# generated using pymatgen
data_Ho(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93370800
_cell_length_b 8.60717800
_cell_length_c 8.81678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl)6
_chemical_formula_sum 'Ho2 Mn12 Al12'
_cell_volume 374.40757396
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.73555900 0.50000000 1.0
Mn Mn7 1 0.00000000 0.26444100 0.50000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn12 1 0.50000000 0.23555900 0.00000000 1.0
Mn Mn13 1 0.50000000 0.76444100 0.00000000 1.0
Al Al14 1 0.00000000 0.00000000 0.34632600 1.0
Al Al15 1 0.00000000 0.00000000 0.65367400 1.0
Al Al16 1 0.50000000 0.16135400 0.50000000 1.0
Al Al17 1 0.50000000 0.83864600 0.50000000 1.0
Al Al18 1 0.50000000 0.00000000 0.80288300 1.0
Al Al19 1 0.50000000 0.00000000 0.19711700 1.0
Al Al20 1 0.50000000 0.50000000 0.84632600 1.0
Al Al21 1 0.50000000 0.50000000 0.15367400 1.0
Al Al22 1 0.00000000 0.66135400 0.00000000 1.0
Al Al23 1 0.00000000 0.33864600 0.00000000 1.0
Al Al24 1 0.00000000 0.50000000 0.30288300 1.0
Al Al25 1 0.00000000 0.50000000 0.69711700 1.0
|
[
[
0,
0,
0
],
[
4.525086155215521,
6.158965089335688,
5.289695435271159
],
[
4.580177637639842,
3.750710608328185e-18,
5.152109368061582
],
[
3.4075874870177216,
3.079482544667844,
1.4442708396529715
],
[
1.1174986681978003,
3.079482544667844,
7.163563555615525
],
[
2.816562556383932,
1.450799657478825,
6.238441887553196
],
[
3.9986124176515103,
4.708165431856863,
3.286377711747424
],
[
3.047194249404314,
4.025955345806417,
5.662459789775503
],
[
3.767980724631129,
2.133009743529272,
3.862359809525117
],
[
6.058302066054418,
4.073256197692515,
4.778764309079544
],
[
5.337050545620866,
2.0857088916431734,
6.58002569828532
],
[
1.8278139133795595,
1.2140367215145829,
2.071475579134663
],
[
4.987361060655883,
4.944928367821106,
7.453344020165956
]
] |
[
[
4.580177637639842,
0,
1.8339704080642447
],
[
2.2349973363956006,
6.158965089335688,
1.0545712712416986
],
[
0,
0,
6.636277919994676
]
] |
[
67,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.246838
| 0
| 0.038914
| 71
| 71
|
[
"Al",
"Ho",
"Mn"
] |
mp-1206424
|
mp-1206424
|
Sr(SiPt)2
|
# generated using pymatgen
data_Sr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93541139
_cell_length_b 5.93541139
_cell_length_c 5.93541139
_cell_angle_alpha 137.49005380
_cell_angle_beta 137.49005380
_cell_angle_gamma 61.68490931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPt)2
_chemical_formula_sum 'Sr1 Si2 Pt2'
_cell_volume 94.37451825
_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
Si Si1 1 0.37313100 0.37313100 0.00000000 1
Si Si2 1 0.62686900 0.62686900 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Sr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30339800
_cell_length_b 4.30339800
_cell_length_c 10.19205400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPt)2
_chemical_formula_sum 'Sr2 Si4 Pt4'
_cell_volume 188.74903658
_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
Si Si2 1 0.00000000 0.00000000 0.62686900 1.0
Si Si3 1 0.50000000 0.50000000 0.87313100 1.0
Si Si4 1 0.50000000 0.50000000 0.12686900 1.0
Si Si5 1 0.00000000 0.00000000 0.37313100 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2700760209371391,
1.479274674128717,
3.265156054589071
],
[
2.1337580773745506,
2.4852168158003347,
-0.4498711620795202
],
[
2.8562912283898405,
0.9911228724822629,
1.4076424462731312
],
[
0.5475428699218488,
2.9733686174467904,
1.4076424462364185
]
] |
[
[
4.010665407623836,
0,
-1.5600632487085124
],
[
-0.6068313093121471,
3.9644914899290535,
-1.5600632487819373
],
[
0,
0,
5.93541139
]
] |
[
38,
14,
14,
78,
78
] |
[
1,
1,
1
] | -0.821014
| 0
| 0.021026
| 139
| 139
|
[
"Pt",
"Si",
"Sr"
] |
mp-1227679
|
mp-1227679
|
Ca3TbMn4O12
|
# generated using pymatgen
data_Ca3TbMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59293800
_cell_length_b 5.35208300
_cell_length_c 5.45341919
_cell_angle_alpha 89.88922050
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3TbMn4O12
_chemical_formula_sum 'Ca3 Tb1 Mn4 O12'
_cell_volume 221.61582248
_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 0.00000000 0.00823900 0.95272100 1
Ca Ca1 1 0.50000000 0.50808300 0.54391100 1
Ca Ca2 1 0.50000000 0.99113600 0.04481500 1
Tb Tb3 1 0.00000000 0.48860800 0.44340800 1
Mn Mn4 1 0.25127300 0.99852600 0.50062000 1
Mn Mn5 1 0.74860800 0.50127700 0.99673300 1
Mn Mn6 1 0.74872700 0.99852600 0.50062000 1
Mn Mn7 1 0.25139200 0.50127700 0.99673300 1
O O8 1 0.20197000 0.21255900 0.21388100 1
O O9 1 0.79516500 0.29824600 0.70322600 1
O O10 1 0.71066400 0.79833800 0.79635300 1
O O11 1 0.28344200 0.69919900 0.29868000 1
O O12 1 0.28933600 0.79833800 0.79635300 1
O O13 1 0.71655800 0.69919900 0.29868000 1
O O14 1 0.79803000 0.21255900 0.21388100 1
O O15 1 0.20483500 0.29824600 0.70322600 1
O O16 1 0.00000000 0.57791400 0.02285200 1
O O17 1 0.00000000 0.91270100 0.51881100 1
O O18 1 0.50000000 0.42036200 0.97848900 1
O O19 1 0.50000000 0.07666500 0.47600800 1
|
# generated using pymatgen
data_Ca3TbMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35208300
_cell_length_b 7.59293800
_cell_length_c 5.45341919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11077950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3TbMn4O12
_chemical_formula_sum 'Ca3 Tb1 Mn4 O12'
_cell_volume 221.61582235
_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 0.99176100 0.00000000 0.95272100 1.0
Ca Ca1 1 0.49191700 0.50000000 0.54391100 1.0
Ca Ca2 1 0.00886400 0.50000000 0.04481500 1.0
Tb Tb3 1 0.51139200 0.00000000 0.44340800 1.0
Mn Mn4 1 0.00147400 0.74872700 0.50062000 1.0
Mn Mn5 1 0.49872300 0.25139200 0.99673300 1.0
Mn Mn6 1 0.00147400 0.25127300 0.50062000 1.0
Mn Mn7 1 0.49872300 0.74860800 0.99673300 1.0
O O8 1 0.78744100 0.79803000 0.21388100 1.0
O O9 1 0.70175400 0.20483500 0.70322600 1.0
O O10 1 0.20166200 0.28933600 0.79635300 1.0
O O11 1 0.30080100 0.71655800 0.29868000 1.0
O O12 1 0.20166200 0.71066400 0.79635300 1.0
O O13 1 0.30080100 0.28344200 0.29868000 1.0
O O14 1 0.78744100 0.20197000 0.21388100 1.0
O O15 1 0.70175400 0.79516500 0.70322600 1.0
O O16 1 0.42208600 0.00000000 0.02285200 1.0
O O17 1 0.08729900 0.00000000 0.51881100 1.0
O O18 1 0.57963800 0.50000000 0.97848900 1.0
O O19 1 0.92333500 0.50000000 0.47600800 1.0
|
[
[
0.05414130165480733,
5.19557727280134,
3.208380382305642e-16
],
[
2.7250373842411033,
2.9661691408362465,
3.7964690000000005
],
[
5.305114665628894,
0.24439452418975968,
3.7964690000000005
],
[
2.619745864226953,
2.418085176434965,
7.592938
],
[
5.349472566724562,
2.730085611957547,
1.9079003100740006
],
[
2.6933856623180428,
5.435592709566702,
5.684134130304001
],
[
5.349472566724562,
2.730085611957547,
5.685037689926001
],
[
2.6933856623180428,
5.435592709566701,
1.9088038696960001
],
[
1.1398885715698122,
1.1663805696358358,
1.5335456878600002
],
[
1.6036521610621797,
3.8349789951549247,
6.037638544770001
],
[
4.281167983746475,
4.34283861479611,
5.396027690832001
],
[
3.745320363309658,
1.6288241991520123,
2.152157532596
],
[
4.281167983746475,
4.34283861479611,
2.1969103091680005
],
[
3.745320363309658,
1.6288241991520123,
5.440780467404
],
[
1.1398885715698122,
1.166380569635836,
6.05939231214
],
[
1.6036521610621797,
3.8349789951549247,
1.5552994552300001
],
[
3.0932846463402575,
0.12462130239393926,
1.970251712441109e-16
],
[
4.890321849145805,
2.8292885750175922,
4.723551717498244e-16
],
[
2.2601295016448213,
5.336100715829828,
3.7964690000000005
],
[
0.415336471344054,
2.595866309729312,
3.796469
]
] |
[
[
5.352083,
0,
3.277205657360482e-16
],
[
0.01054399957364992,
5.453408996759114,
3.3392561777211257e-16
],
[
0,
0,
7.592938
]
] |
[
20,
20,
20,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.651437
| 0
| 0.011227
| 6
| 6
|
[
"Ca",
"Mn",
"O",
"Tb"
] |
mp-27194
|
mp-27194
|
SnI2
|
# generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75139562
_cell_length_b 7.75139562
_cell_length_c 11.16645142
_cell_angle_alpha 88.27489990
_cell_angle_beta 88.27489990
_cell_angle_gamma 33.83871021
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn3 I6'
_cell_volume 373.42509462
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.73236500 0.73236500 0.31097700 1
Sn Sn2 1 0.26763500 0.26763500 0.68902300 1
I I3 1 0.91452800 0.91452800 0.73490800 1
I I4 1 0.08547200 0.08547200 0.26509200 1
I I5 1 0.64332200 0.64332200 0.56028400 1
I I6 1 0.35667800 0.35667800 0.43971600 1
I I7 1 0.64155100 0.64155100 0.91899100 1
I I8 1 0.35844900 0.35844900 0.08100900 1
|
# generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.83175799
_cell_length_b 4.51170600
_cell_length_c 11.16645142
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.80317403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn6 I12'
_cell_volume 746.85018891
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.73236500 0.00000000 0.68902300 1.0
Sn Sn2 1 0.76763500 0.50000000 0.31097700 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.23236500 0.50000000 0.68902300 1.0
Sn Sn5 1 0.26763500 0.00000000 0.31097700 1.0
I I6 1 0.91452800 0.00000000 0.26509200 1.0
I I7 1 0.58547200 0.50000000 0.73490800 1.0
I I8 1 0.64332200 0.00000000 0.43971600 1.0
I I9 1 0.85667800 0.50000000 0.56028400 1.0
I I10 1 0.64155100 0.00000000 0.08100900 1.0
I I11 1 0.85844900 0.50000000 0.91899100 1.0
I I12 1 0.41452800 0.50000000 0.26509200 1.0
I I13 1 0.08547200 0.00000000 0.73490800 1.0
I I14 1 0.14332200 0.50000000 0.43971600 1.0
I I15 1 0.35667800 0.00000000 0.56028400 1.0
I I16 1 0.14155100 0.50000000 0.08100900 1.0
I I17 1 0.35844900 0.00000000 0.91899100 1.0
|
[
[
0,
0,
0
],
[
-4.559036228027156e-16,
3.9675319302196117,
3.3476048416841238
],
[
2.2558529992264544,
3.4446748630241935,
7.585497573975607
],
[
-8.435487162577423e-16,
1.2670722780642703,
8.166424867971417
],
[
2.2558529992264558,
6.145134515179535,
2.766677547688313
],
[
1.9794974630122728e-16,
5.287542189201227,
6.089923155063122
],
[
2.255852999226455,
2.124664604042577,
4.8431792605966075
],
[
6.869788319245411e-17,
5.313796225662896,
10.094580922403688
],
[
2.255852999226455,
2.098410567580908,
0.838521493256041
]
] |
[
[
4.51170599845291,
0,
2.762623154849635e-16
],
[
-2.255852999226454,
7.412206793243803,
-0.2333490043402701
],
[
0,
0,
11.16645142
]
] |
[
50,
50,
50,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.74475
| 1.8334
| 0
| 12
| 12
|
[
"Sn",
"I"
] |
mp-760403
|
mp-760403
|
CaCd3O4
|
# generated using pymatgen
data_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86009681
_cell_length_b 5.86009681
_cell_length_c 3.41191500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.76788456
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd3O4
_chemical_formula_sum 'Ca1 Cd3 O4'
_cell_volume 110.26303439
_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 0.50000000 0.50000000 0.00000000 1
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1
Cd Cd2 1 0.00000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25014400 0.74985600 0.00000000 1
O O5 1 0.25236300 0.25236300 0.50000000 1
O O6 1 0.74763700 0.74763700 0.50000000 1
O O7 1 0.74985600 0.25014400 0.00000000 1
|
# generated using pymatgen
data_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74186000
_cell_length_b 9.58698400
_cell_length_c 3.41191500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd3O4
_chemical_formula_sum 'Ca2 Cd6 O8'
_cell_volume 220.52606880
_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 0.50000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1.0
Cd Cd3 1 0.25000000 0.25000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.50000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.24985600 0.00000000 1.0
O O9 1 0.25236300 0.00000000 0.50000000 1.0
O O10 1 0.74763700 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.75014400 0.00000000 1.0
O O12 1 0.00000000 0.74985600 0.00000000 1.0
O O13 1 0.75236300 0.50000000 0.50000000 1.0
O O14 1 0.24763700 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.25014400 0.00000000 1.0
|
[
[
3.411915,
2.757382089905338,
1.9390753145922366
],
[
1.7059575,
0,
2.930048405
],
[
1.7059574999999998,
2.757382089905338,
-0.9909730904077634
],
[
0,
0,
0
],
[
3.4119149999999996,
4.135279008816114,
-0.02030617892096735
],
[
1.7059575,
1.3917224327095616,
0.9787017272328813
],
[
1.7059574999999998,
4.123041747101114,
2.899448901951592
],
[
-8.446910495648644e-17,
1.3794851709945617,
3.8984568081054407
]
] |
[
[
3.411915,
0,
2.0891953918564208e-16
],
[
-3.3768191504288114e-16,
5.514764179810676,
-1.981946180815527
],
[
0,
0,
5.86009681
]
] |
[
20,
48,
48,
48,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.862909
| 0.4561
| 0
| 65
| 65
|
[
"Ca",
"Cd",
"O"
] |
mp-1219005
|
mp-1219005
|
SmYCo4
|
# generated using pymatgen
data_SmYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09021423
_cell_length_b 5.09021423
_cell_length_c 5.09021423
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo4
_chemical_formula_sum 'Sm1 Y1 Co4'
_cell_volume 93.25952184
_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
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62505000 0.62505000 0.12485000 1
Co Co3 1 0.62505000 0.12485000 0.62505000 1
Co Co4 1 0.12485000 0.62505000 0.62505000 1
Co Co5 1 0.62505000 0.62505000 0.62505000 1
|
# generated using pymatgen
data_SmYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19865000
_cell_length_b 7.19865000
_cell_length_c 7.19865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo4
_chemical_formula_sum 'Sm4 Y4 Co16'
_cell_volume 373.03808728
_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
Sm Sm0 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm2 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm3 1 0.25000000 0.75000000 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.62505000 0.12505000 0.87495000 1.0
Co Co9 1 0.87495000 0.87495000 0.37495000 1.0
Co Co10 1 0.87495000 0.12505000 0.62505000 1.0
Co Co11 1 0.62505000 0.87495000 0.12505000 1.0
Co Co12 1 0.62505000 0.62505000 0.37495000 1.0
Co Co13 1 0.87495000 0.37495000 0.87495000 1.0
Co Co14 1 0.87495000 0.62505000 0.12505000 1.0
Co Co15 1 0.62505000 0.37495000 0.62505000 1.0
Co Co16 1 0.12505000 0.12505000 0.37495000 1.0
Co Co17 1 0.37495000 0.87495000 0.87495000 1.0
Co Co18 1 0.37495000 0.12505000 0.12505000 1.0
Co Co19 1 0.12505000 0.87495000 0.62505000 1.0
Co Co20 1 0.12505000 0.62505000 0.87495000 1.0
Co Co21 1 0.37495000 0.37495000 0.37495000 1.0
Co Co22 1 0.37495000 0.62505000 0.62505000 1.0
Co Co23 1 0.12505000 0.37495000 0.12505000 1.0
|
[
[
4.408254833885045,
3.1171068862384925,
7.635321344999998
],
[
0,
0,
0
],
[
2.9388365559233622,
3.6372481219888226,
5.090214229999998
],
[
2.2038335332869297,
1.5583456359934973,
3.8171516510769985
],
[
2.2038335332869297,
1.5583456359934973,
6.363276808922999
],
[
4.40884260119623,
1.5583456359934968,
5.090214229999998
]
] |
[
[
4.408254833885046,
0,
2.5451071149999995
],
[
1.469418277961681,
4.156142514984658,
2.545107114999999
],
[
0,
0,
5.090214229999999
]
] |
[
62,
39,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.107485
| 0
| 0.028647
| 216
| 216
|
[
"Co",
"Sm",
"Y"
] |
mp-998157
|
mp-998157
|
RbSnBr3
|
# generated using pymatgen
data_RbSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86490200
_cell_length_b 5.86814219
_cell_length_c 5.87076276
_cell_angle_alpha 89.58245050
_cell_angle_beta 89.53211404
_cell_angle_gamma 89.85346367
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnBr3
_chemical_formula_sum 'Rb1 Sn1 Br3'
_cell_volume 202.03590167
_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
Rb Rb0 1 0.00524900 0.00760000 0.01423100 1
Sn Sn1 1 0.49406900 0.48951100 0.48506700 1
Br Br2 1 0.49857700 0.49380700 0.98187700 1
Br Br3 1 0.48192700 0.98600800 0.48080600 1
Br Br4 1 0.99017700 0.47307300 0.46801800 1
|
# generated using pymatgen
data_RbSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86490200
_cell_length_b 5.86814219
_cell_length_c 5.87076276
_cell_angle_alpha 89.58245050
_cell_angle_beta 89.53211404
_cell_angle_gamma 89.85346367
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnBr3
_chemical_formula_sum 'Rb1 Sn1 Br3'
_cell_volume 202.03590171
_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
Rb Rb0 1 0.00524900 0.00760000 0.01423100 1.0
Sn Sn1 1 0.49406900 0.48951100 0.48506700 1.0
Br Br2 1 0.49857700 0.49380700 0.98187700 1.0
Br Br3 1 0.48192700 0.98600800 0.48080600 1.0
Br Br4 1 0.99017700 0.47307300 0.46801800 1.0
|
[
[
0.03089525461657189,
0.04459655720607667,
0.08412322517381543
],
[
2.90474552513921,
2.8724349098031308,
2.8923094271397165
],
[
2.9312465980408757,
2.897643700560671,
5.809362691962648
],
[
2.8408145444032837,
5.785863444427532,
2.887944971954085
],
[
5.814032342327876,
2.77597725094083,
2.815276002084712
]
] |
[
[
5.864706447617076,
0,
0.04789314024680439
],
[
0.0146592727670865,
5.867968053431141,
0.042764374092099905
],
[
0,
0,
5.87076276
]
] |
[
37,
50,
35,
35,
35
] |
[
1,
1,
1
] | -1.512494
| 2.2693
| 0.011138
| 1
| 1
|
[
"Br",
"Rb",
"Sn"
] |
mp-30069
|
mp-30069
|
CuNi2Sb
|
# generated using pymatgen
data_CuNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22685665
_cell_length_b 4.22685665
_cell_length_c 4.22685665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sb
_chemical_formula_sum 'Cu1 Ni2 Sb1'
_cell_volume 53.39954544
_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
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CuNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97767800
_cell_length_b 5.97767800
_cell_length_c 5.97767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sb
_chemical_formula_sum 'Cu4 Ni8 Sb4'
_cell_volume 213.59818184
_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
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.2201884123517301,
0.8628035006991557,
2.113428325000002
],
[
3.6605652370551898,
2.588410502097466,
6.340284975
],
[
2.4403768247034594,
1.7256070013983111,
4.226856650000001
]
] |
[
[
3.66056523705519,
0,
2.1134283249999997
],
[
1.2201884123517297,
3.4512140027966214,
2.113428325
],
[
0,
0,
4.22685665
]
] |
[
29,
28,
28,
51
] |
[
1,
1,
1
] | -0.139368
| 0
| 0.053018
| 225
| 225
|
[
"Cu",
"Ni",
"Sb"
] |
mp-4549
|
mp-4549
|
SrSiN2
|
# generated using pymatgen
data_SrSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37806500
_cell_length_b 5.54669700
_cell_length_c 5.98884206
_cell_angle_alpha 67.31217780
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiN2
_chemical_formula_sum 'Sr4 Si4 N8'
_cell_volume 226.12193136
_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 0.07490300 0.32421900 0.33704300 1
Sr Sr1 1 0.57490300 0.17578100 0.66295700 1
Sr Sr2 1 0.92509700 0.67578100 0.66295700 1
Sr Sr3 1 0.42509700 0.82421900 0.33704300 1
Si Si4 1 0.85870200 0.92926600 0.10479500 1
Si Si5 1 0.14129800 0.07073400 0.89520500 1
Si Si6 1 0.35870200 0.57073400 0.89520500 1
Si Si7 1 0.64129800 0.42926600 0.10479500 1
N N8 1 0.71688700 0.10956900 0.20946400 1
N N9 1 0.21688700 0.39043100 0.79053600 1
N N10 1 0.28311300 0.89043100 0.79053600 1
N N11 1 0.78311300 0.60956900 0.20946400 1
N N12 1 0.08655100 0.92072600 0.20969300 1
N N13 1 0.41344900 0.42072600 0.20969300 1
N N14 1 0.91344900 0.07927400 0.79030700 1
N N15 1 0.58655100 0.57927400 0.79030700 1
|
# generated using pymatgen
data_SrSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54669700
_cell_length_b 7.37806500
_cell_length_c 5.98884206
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.68782220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiN2
_chemical_formula_sum 'Sr4 Si4 N8'
_cell_volume 226.12193141
_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 0.67578100 0.07490300 0.33704300 1.0
Sr Sr1 1 0.82421900 0.57490300 0.66295700 1.0
Sr Sr2 1 0.32421900 0.92509700 0.66295700 1.0
Sr Sr3 1 0.17578100 0.42509700 0.33704300 1.0
Si Si4 1 0.07073400 0.85870200 0.10479500 1.0
Si Si5 1 0.92926600 0.14129800 0.89520500 1.0
Si Si6 1 0.42926600 0.35870200 0.89520500 1.0
Si Si7 1 0.57073400 0.64129800 0.10479500 1.0
N N8 1 0.89043100 0.71688700 0.20946400 1.0
N N9 1 0.60956900 0.21688700 0.79053600 1.0
N N10 1 0.10956900 0.28311300 0.79053600 1.0
N N11 1 0.39043100 0.78311300 0.20946400 1.0
N N12 1 0.07927400 0.08655100 0.20969300 1.0
N N13 1 0.57927400 0.41344900 0.20969300 1.0
N N14 1 0.92072600 0.91344900 0.79030700 1.0
N N15 1 0.42072600 0.58655100 0.79030700 1.0
|
[
[
2.969797945022459,
1.8623061557177787,
6.825425797305001
],
[
3.040291554305399,
3.6631198454683567,
3.136393297305
],
[
0.2669430543053991,
3.6631198454683567,
0.5526392026950008
],
[
0.1964494450224597,
1.8623061557177787,
4.241671702695
],
[
0.15026822650756205,
0.5790370177943011,
1.0425058283700004
],
[
3.0864727728202954,
4.946388983391834,
6.335559171630001
],
[
0.3131242728202956,
4.946388983391834,
4.73153832837
],
[
2.923616726507563,
0.5790370177943012,
2.64652667163
],
[
4.45509833268221,
1.1573778319124528,
2.0888261163449995
],
[
1.5549911666456475,
4.368048169273683,
5.777858616345
],
[
-1.2183573333543518,
4.368048169273682,
5.289238883655001
],
[
1.6817498326822105,
1.157377831912453,
1.6002063836549998
],
[
-0.04467274567094361,
1.1586431544667242,
6.739486096185
],
[
2.728675754329057,
1.1586431544667242,
4.327611403815001
],
[
3.2814137449988015,
4.366782846719411,
0.6385789038150009
],
[
0.5080652449988021,
4.366782846719411,
3.050453596185
]
] |
[
[
5.546697,
0,
3.3963723634451134e-16
],
[
-2.3099560006721416,
5.525426001186135,
3.6671081296890203e-16
],
[
0,
0,
7.378065
]
] |
[
38,
38,
38,
38,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.356802
| 2.9788
| 0
| 14
| 14
|
[
"Sr",
"Si",
"N"
] |
mp-570597
|
mp-570597
|
La2GeI2
|
# generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49886356
_cell_length_b 4.49886356
_cell_length_c 11.03762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999348
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeI2
_chemical_formula_sum 'La2 Ge1 I2'
_cell_volume 193.46922841
_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 0.66666700 0.33333300 0.65299500 1
La La1 1 0.33333300 0.66666700 0.34700500 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
I I3 1 0.33333300 0.66666700 0.83932300 1
I I4 1 0.66666700 0.33333300 0.16067700 1
|
# generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49886356
_cell_length_b 4.49886356
_cell_length_c 11.03762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeI2
_chemical_formula_sum 'La2 Ge1 I2'
_cell_volume 193.46921600
_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 0.66666667 0.33333333 0.65299500 1.0
La La1 1 0.33333333 0.66666667 0.34700500 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
I I3 1 0.33333333 0.66666667 0.83932300 1.0
I I4 1 0.66666667 0.33333333 0.16067700 1.0
|
[
[
-3.8853601829802247e-16,
2.5974200020883473,
3.8301107161200005
],
[
2.24943200168097,
1.2987100010441734,
7.20751328388
],
[
0,
0,
5.518812
],
[
2.24943200168097,
1.2987100010441734,
1.7734923114480003
],
[
-3.8853601829802247e-16,
2.5974200020883473,
9.264131688552
]
] |
[
[
4.49886400336194,
0,
1.2744244503137691e-15
],
[
-2.2494320016809706,
3.896130003132521,
2.7547594292773333e-16
],
[
0,
0,
11.037624
]
] |
[
57,
57,
32,
53,
53
] |
[
1,
1,
1
] | -1.445253
| 0.3873
| 0
| 164
| 164
|
[
"Ge",
"I",
"La"
] |
mp-1113499
|
mp-1113499
|
Cs3PdF6
|
# generated using pymatgen
data_Cs3PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88166219
_cell_length_b 6.88166219
_cell_length_c 6.88166219
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3PdF6
_chemical_formula_sum 'Cs3 Pd1 F6'
_cell_volume 230.44381268
_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
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78742100 0.21257900 0.21257900 1
F F5 1 0.21257900 0.21257900 0.78742100 1
F F6 1 0.21257900 0.78742100 0.78742100 1
F F7 1 0.21257900 0.78742100 0.21257900 1
F F8 1 0.78742100 0.21257900 0.78742100 1
F F9 1 0.78742100 0.78742100 0.21257900 1
|
# generated using pymatgen
data_Cs3PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73214000
_cell_length_b 9.73214000
_cell_length_c 9.73214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3PdF6
_chemical_formula_sum 'Cs12 Pd4 F24'
_cell_volume 921.77525092
_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
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21257900 0.00000000 1.0
F F17 1 0.71257900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78742100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71257900 1.0
F F20 1 0.00000000 0.50000000 0.28742100 1.0
F F21 1 0.78742100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71257900 0.50000000 1.0
F F23 1 0.71257900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28742100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21257900 1.0
F F26 1 0.00000000 0.00000000 0.78742100 1.0
F F27 1 0.78742100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21257900 0.50000000 1.0
F F29 1 0.21257900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78742100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21257900 1.0
F F32 1 0.50000000 0.50000000 0.78742100 1.0
F F33 1 0.28742100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71257900 0.00000000 1.0
F F35 1 0.21257900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28742100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71257900 1.0
F F38 1 0.50000000 0.00000000 0.28742100 1.0
F F39 1 0.28742100 0.50000000 0.00000000 1.0
|
[
[
1.9865647589342845,
1.4047134123086509,
3.440831095
],
[
5.959694276802854,
4.214140236925955,
10.322493285
],
[
3.9731295178685695,
2.809426824617303,
6.88166219
],
[
0,
0,
0
],
[
2.831168658713268,
4.4244033593339624,
4.903727961688009
],
[
1.6892077995579655,
1.1944502899006426,
6.881662189999999
],
[
5.115090377023871,
1.194450289900643,
8.85959641831199
],
[
2.831168658713268,
4.4244033593339624,
8.85959641831199
],
[
5.115090377023871,
1.194450289900643,
4.903727961688009
],
[
6.257051236179175,
4.4244033593339624,
6.881662190000001
]
] |
[
[
5.959694276802854,
0,
3.440831095000001
],
[
1.9865647589342847,
5.618853649234606,
3.4408310950000005
],
[
0,
0,
6.881662189999999
]
] |
[
55,
55,
55,
46,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.454879
| 0
| 0.043455
| 225
| 225
|
[
"Cs",
"F",
"Pd"
] |
mp-1206230
|
mp-1206230
|
RbTlO
|
# generated using pymatgen
data_RbTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09623628
_cell_length_b 7.09623628
_cell_length_c 6.54852942
_cell_angle_alpha 73.72191872
_cell_angle_beta 73.72191872
_cell_angle_gamma 30.91476814
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlO
_chemical_formula_sum 'Rb2 Tl2 O2'
_cell_volume 162.09644719
_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 0.87390000 0.87390000 0.34467000 1
Rb Rb1 1 0.12610000 0.12610000 0.65533000 1
Tl Tl2 1 0.64473900 0.64473900 0.14552100 1
Tl Tl3 1 0.35526100 0.35526100 0.85447900 1
O O4 1 0.24934000 0.24934000 0.21204600 1
O O5 1 0.75066000 0.75066000 0.78795400 1
|
# generated using pymatgen
data_RbTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67911600
_cell_length_b 3.78260000
_cell_length_c 6.54852942
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.90697845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlO
_chemical_formula_sum 'Rb4 Tl4 O4'
_cell_volume 324.19289431
_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 0.37390000 0.50000000 0.65533000 1.0
Rb Rb1 1 0.12610000 0.00000000 0.34467000 1.0
Rb Rb2 1 0.87390000 0.00000000 0.65533000 1.0
Rb Rb3 1 0.62610000 0.50000000 0.34467000 1.0
Tl Tl4 1 0.14473900 0.50000000 0.85447900 1.0
Tl Tl5 1 0.35526100 0.00000000 0.14552100 1.0
Tl Tl6 1 0.64473900 0.00000000 0.85447900 1.0
Tl Tl7 1 0.85526100 0.50000000 0.14552100 1.0
O O8 1 0.24934000 0.00000000 0.78795400 1.0
O O9 1 0.25066000 0.50000000 0.21204600 1.0
O O10 1 0.74934000 0.50000000 0.78795400 1.0
O O11 1 0.75066000 0.00000000 0.21204600 1.0
|
[
[
0.28478759848623225,
2.1595264372005394,
1.029884892747162
],
[
2.853418811996857,
4.105963559609567,
3.2226573192175265
],
[
1.2213407079099838,
0.9117603698258037,
4.4167665679951424
],
[
1.9168657025731057,
5.353729626984302,
-0.16422435603045377
],
[
2.629111946105691,
1.328572091863596,
2.4114904926116862
],
[
0.5090944643773982,
4.936917904946511,
1.8410517193530005
]
] |
[
[
3.6457794071234573,
0,
-1.0081444725300452
],
[
-0.507572996640368,
6.265489996810106,
-1.8355495955052683
],
[
0,
0,
7.09623628
]
] |
[
37,
37,
81,
81,
8,
8
] |
[
1,
1,
1
] | -1.170678
| 1.2421
| 0
| 12
| 12
|
[
"O",
"Rb",
"Tl"
] |
mp-755786
|
mp-755786
|
Li5Fe3(NiO5)2
|
# generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16873781
_cell_length_b 5.09475180
_cell_length_c 7.82961565
_cell_angle_alpha 110.08357656
_cell_angle_beta 102.97698570
_cell_angle_gamma 98.50346752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745365
_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 0.22103600 0.89866300 0.41305900 1
Li Li1 1 0.38557400 0.28805000 0.77497800 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61442600 0.71195000 0.22502200 1
Li Li4 1 0.77896400 0.10133700 0.58694100 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.68681500 0.88920100 0.88257100 1
Fe Fe7 1 0.31318500 0.11079900 0.11742900 1
Ni Ni8 1 0.09934100 0.70082600 0.69228900 1
Ni Ni9 1 0.90065900 0.29917400 0.30771100 1
O O10 1 0.04870100 0.09543300 0.85713200 1
O O11 1 0.32558100 0.70804200 0.93376600 1
O O12 1 0.12599100 0.32041600 0.54114800 1
O O13 1 0.24297000 0.49184100 0.23125300 1
O O14 1 0.45610500 0.90239100 0.66109100 1
O O15 1 0.54389500 0.09760900 0.33890900 1
O O16 1 0.75703000 0.50815900 0.76874700 1
O O17 1 0.87400900 0.67958400 0.45885200 1
O O18 1 0.67441900 0.29195800 0.06623400 1
O O19 1 0.95129900 0.90456700 0.14286800 1
|
# generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09475180
_cell_length_b 5.16873781
_cell_length_c 7.73716478
_cell_angle_alpha 71.05795785
_cell_angle_beta 71.88144546
_cell_angle_gamma 81.49653248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745380
_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 0.48560400 0.77896400 0.41305900 1.0
Li Li1 1 0.51307200 0.61442600 0.77497800 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.48692800 0.38557400 0.22502200 1.0
Li Li4 1 0.51439600 0.22103600 0.58694100 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00663000 0.31318500 0.88257100 1.0
Fe Fe7 1 0.99337000 0.68681500 0.11742900 1.0
Ni Ni8 1 0.00853700 0.90065900 0.69228900 1.0
Ni Ni9 1 0.99146300 0.09934100 0.30771100 1.0
O O10 1 0.23830100 0.95129900 0.85713200 1.0
O O11 1 0.77427600 0.67441900 0.93376600 1.0
O O12 1 0.77926800 0.87400900 0.54114800 1.0
O O13 1 0.26058800 0.75703000 0.23125300 1.0
O O14 1 0.24130000 0.54389500 0.66109100 1.0
O O15 1 0.75870000 0.45610500 0.33890900 1.0
O O16 1 0.73941200 0.24297000 0.76874700 1.0
O O17 1 0.22073200 0.12599100 0.45885200 1.0
O O18 1 0.22572400 0.32558100 0.06623400 1.0
O O19 1 0.76169900 0.04870100 0.14286800 1.0
|
[
[
2.550126044927828,
3.803037416819752,
5.2722611225798115
],
[
2.641144345715846,
2.999734349555169,
7.839940901478879
],
[
0.1275854086882213,
2.441086761916951,
4.707498369301333
],
[
2.4561553757491223,
1.882439174278733,
3.159443283360875
],
[
2.5471736765371404,
1.0791361070141499,
5.727123062259943
],
[
2.6762352694207054,
4.882173523833902,
10.207190461721211
],
[
0.1120189870741485,
1.529023515061921,
7.364573547034833
],
[
4.98528073439082,
3.353150008771981,
3.634810637804922
],
[
0.2711591476616529,
4.397173523802719,
6.881034438283168
],
[
4.826140573803316,
0.48500000003118376,
4.1183497465565875
],
[
1.396627903372592,
4.644406791049668,
8.605452499545526
],
[
3.92123624682625,
3.2926305857705365,
9.583016333636817
],
[
3.9963376977556253,
4.267063599392546,
6.888053915559557
],
[
1.454972650737109,
3.695951822747979,
3.4722840510118926
],
[
1.3071918362735222,
2.6553897687456405,
6.409847105324269
],
[
3.790107885191447,
2.226783755088262,
4.589537079515486
],
[
3.64232707072786,
1.1862217010859233,
7.527100133827862
],
[
1.1009620237093445,
0.615109924441357,
4.111330269280197
],
[
1.1760634746387177,
1.5895429380633659,
1.4163678512029376
],
[
3.700671818092377,
0.2377667327842343,
2.393931685294228
]
] |
[
[
4.8421289040885265,
0,
1.584387446237089
],
[
0.255170817376442,
4.882173523833902,
1.6778319598989302
],
[
0,
0,
7.737164778703735
]
] |
[
3,
3,
3,
3,
3,
26,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.721172
| 0.2082
| 0.044943
| 2
| 2
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-15217
|
mp-15217
|
Rb2TaAgS4
|
# generated using pymatgen
data_Rb2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.92720260
_cell_length_b 12.41833005
_cell_length_c 7.60170421
_cell_angle_alpha 84.51887534
_cell_angle_beta 62.57109683
_cell_angle_gamma 32.91002783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaAgS4
_chemical_formula_sum 'Rb4 Ta2 Ag2 S8'
_cell_volume 505.37230007
_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 0.42917200 0.42917200 0.07082800 1
Rb Rb1 1 0.82082800 0.82082800 0.17917200 1
Rb Rb2 1 0.07082800 0.07082800 0.42917200 1
Rb Rb3 1 0.17917200 0.17917200 0.82082800 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.74425400 0.36678000 0.05963200 1
S S9 1 0.82933300 0.05963200 0.36678000 1
S S10 1 0.05963200 0.82933300 0.74425400 1
S S11 1 0.36678000 0.74425400 0.82933300 1
S S12 1 0.50574600 0.88322000 0.19036800 1
S S13 1 0.88322000 0.50574600 0.42066700 1
S S14 1 0.19036800 0.42066700 0.50574600 1
S S15 1 0.42066700 0.19036800 0.88322000 1
|
# generated using pymatgen
data_Rb2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00564000
_cell_length_b 13.96695800
_cell_length_c 24.09962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaAgS4
_chemical_formula_sum 'Rb16 Ta8 Ag8 S32'
_cell_volume 2021.48919992
_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
Rb Rb0 1 0.25000000 0.25000000 0.42917200 1.0
Rb Rb1 1 0.50000000 0.00000000 0.32082800 1.0
Rb Rb2 1 0.25000000 0.25000000 0.07082800 1.0
Rb Rb3 1 0.00000000 0.00000000 0.17917200 1.0
Rb Rb4 1 0.25000000 0.75000000 0.92917200 1.0
Rb Rb5 1 0.50000000 0.50000000 0.82082800 1.0
Rb Rb6 1 0.25000000 0.75000000 0.57082800 1.0
Rb Rb7 1 0.00000000 0.50000000 0.67917200 1.0
Rb Rb8 1 0.75000000 0.25000000 0.92917200 1.0
Rb Rb9 1 0.00000000 0.00000000 0.82082800 1.0
Rb Rb10 1 0.75000000 0.25000000 0.57082800 1.0
Rb Rb11 1 0.50000000 0.00000000 0.67917200 1.0
Rb Rb12 1 0.75000000 0.75000000 0.42917200 1.0
Rb Rb13 1 0.00000000 0.50000000 0.32082800 1.0
Rb Rb14 1 0.75000000 0.75000000 0.07082800 1.0
Rb Rb15 1 0.50000000 0.50000000 0.17917200 1.0
Ta Ta16 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta17 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta18 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta20 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta21 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta22 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta23 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag24 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag25 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag26 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag27 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag28 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag29 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag30 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag31 1 0.25000000 0.75000000 0.25000000 1.0
S S32 1 0.78679400 0.09805700 0.05551700 1.0
S S33 1 0.78679400 0.40194300 0.44448300 1.0
S S34 1 0.71320600 0.09805700 0.44448300 1.0
S S35 1 0.71320600 0.40194300 0.05551700 1.0
S S36 1 0.46320600 0.15194300 0.19448300 1.0
S S37 1 0.03679400 0.34805700 0.19448300 1.0
S S38 1 0.03679400 0.15194300 0.30551700 1.0
S S39 1 0.46320600 0.34805700 0.30551700 1.0
S S40 1 0.78679400 0.59805700 0.55551700 1.0
S S41 1 0.78679400 0.90194300 0.94448300 1.0
S S42 1 0.71320600 0.59805700 0.94448300 1.0
S S43 1 0.71320600 0.90194300 0.55551700 1.0
S S44 1 0.46320600 0.65194300 0.69448300 1.0
S S45 1 0.03679400 0.84805700 0.69448300 1.0
S S46 1 0.03679400 0.65194300 0.80551700 1.0
S S47 1 0.46320600 0.84805700 0.80551700 1.0
S S48 1 0.28679400 0.09805700 0.55551700 1.0
S S49 1 0.28679400 0.40194300 0.94448300 1.0
S S50 1 0.21320600 0.09805700 0.94448300 1.0
S S51 1 0.21320600 0.40194300 0.55551700 1.0
S S52 1 0.96320600 0.15194300 0.69448300 1.0
S S53 1 0.53679400 0.34805700 0.69448300 1.0
S S54 1 0.53679400 0.15194300 0.80551700 1.0
S S55 1 0.96320600 0.34805700 0.80551700 1.0
S S56 1 0.28679400 0.59805700 0.05551700 1.0
S S57 1 0.28679400 0.90194300 0.44448300 1.0
S S58 1 0.21320600 0.59805700 0.44448300 1.0
S S59 1 0.21320600 0.90194300 0.05551700 1.0
S S60 1 0.96320600 0.65194300 0.19448300 1.0
S S61 1 0.53679400 0.84805700 0.19448300 1.0
S S62 1 0.53679400 0.65194300 0.30551700 1.0
S S63 1 0.96320600 0.84805700 0.30551700 1.0
|
[
[
6.871531827683517,
3.491739500097713,
3.4715204592953066
],
[
4.783310430600672,
0,
5.642037644558384
],
[
4.7833104305781955,
3.491739500097713,
11.851202670640687
],
[
1.0441106985526603,
7.75321917800323e-16,
8.22848894572462
],
[
0,
0,
0
],
[
5.827421129130857,
3.491739500097713,
7.661361564967995
],
[
2.9137105645766663,
7.75321917800323e-16,
13.144428320840156
],
[
2.913710564554192,
3.491739500097713,
6.935263295525146
],
[
1.5659620880806546,
1.3695580006443266,
11.429711803139918
],
[
3.8326278612650277,
5.613927983030102,
2.3339622412386385
],
[
4.261453213633917,
1.3695580006443266,
2.440825753577552
],
[
7.8222085695482395,
5.613927983030102,
12.988771855297204
],
[
4.261459041050203,
2.122181499453388,
8.64997981322539
],
[
6.746344253267668,
4.86129051726304,
9.269214570163939
],
[
1.5659679154969408,
2.122181499453387,
5.220535811390444
],
[
4.908503832397548,
4.861290517263038,
6.053497593939493
]
] |
[
[
5.827421129153332,
0,
1.4521965388856968
],
[
2.9137105645317174,
6.983479000195426,
0.7260982702101377
],
[
0,
0,
12.41833005139731
]
] |
[
37,
37,
37,
37,
73,
73,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.302757
| 2.5595
| 0
| 70
| 70
|
[
"Ag",
"Rb",
"S",
"Ta"
] |
mp-1080715
|
mp-1080715
|
ScSiRu
|
# generated using pymatgen
data_ScSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91998319
_cell_length_b 6.91998319
_cell_length_c 3.38883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiRu
_chemical_formula_sum 'Sc3 Si3 Ru3'
_cell_volume 140.53703404
_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
Sc Sc0 1 0.40309200 0.40309200 0.50000000 1
Sc Sc1 1 0.59690800 0.00000000 0.50000000 1
Sc Sc2 1 0.00000000 0.59690800 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ru Ru6 1 0.74797300 0.74797300 0.00000000 1
Ru Ru7 1 0.25202700 0.00000000 0.00000000 1
Ru Ru8 1 0.00000000 0.25202700 0.00000000 1
|
# generated using pymatgen
data_ScSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91998319
_cell_length_b 6.91998319
_cell_length_c 3.38883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiRu
_chemical_formula_sum 'Sc3 Si3 Ru3'
_cell_volume 140.53702313
_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
Sc Sc0 1 0.40309200 0.40309200 0.50000000 1.0
Sc Sc1 1 0.59690800 0.00000000 0.50000000 1.0
Sc Sc2 1 0.00000000 0.59690800 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.74797300 0.74797300 0.00000000 1.0
Ru Ru7 1 0.25202700 0.00000000 0.00000000 1.0
Ru Ru8 1 0.00000000 0.25202700 0.00000000 1.0
|
[
[
1.6944160000000008,
3.57719903271681,
-2.065297147475312
],
[
1.6944160000000008,
2.415682672197197,
1.394694604837612
],
[
1.694416,
5.059372224951816e-16,
4.13059332597652
],
[
7.648053103935245e-16,
1.997627234971335,
3.4599913244462734
],
[
3.388832000000001,
3.9952544699426715,
-5.411074545273265e-7
],
[
1.694416,
0,
1.0375305654120307e-16
],
[
5.782547638876465e-16,
1.5103679974443625,
-0.8720115062735975
],
[
1.7161611672929272e-15,
4.482513707469645,
2.587979686186286
],
[
3.388832,
7.801025523127873e-17,
1.7440226034261301
]
] |
[
[
3.388832,
0,
2.0750611308240615e-16
],
[
2.2944159311805736e-15,
5.992881704914007,
-3.4599924066611814
],
[
0,
0,
6.91998319
]
] |
[
21,
21,
21,
14,
14,
14,
44,
44,
44
] |
[
1,
1,
1
] | -0.9028
| 0
| 0
| 189
| 189
|
[
"Ru",
"Sc",
"Si"
] |
mp-9307
|
mp-9307
|
Ba2ZnN2
|
# generated using pymatgen
data_Ba2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17751165
_cell_length_b 7.17751165
_cell_length_c 7.17751165
_cell_angle_alpha 145.79914578
_cell_angle_beta 145.79914578
_cell_angle_gamma 49.14519526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnN2
_chemical_formula_sum 'Ba2 Zn1 N2'
_cell_volume 116.30228722
_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 0.65539100 0.65539100 0.00000000 1
Ba Ba1 1 0.34460900 0.34460900 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.85845500 0.85845500 0.00000000 1
N N4 1 0.14154500 0.14154500 0.00000000 1
|
# generated using pymatgen
data_Ba2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22105800
_cell_length_b 4.22105800
_cell_length_c 13.05496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnN2
_chemical_formula_sum 'Ba4 Zn2 N4'
_cell_volume 232.60457417
_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 0.50000000 0.84460900 1.0
Ba Ba1 1 0.00000000 0.00000000 0.65539100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.34460900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.15539100 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.64154500 1.0
N N7 1 0.00000000 0.00000000 0.85845500 1.0
N N8 1 0.00000000 0.00000000 0.14154500 1.0
N N9 1 0.50000000 0.50000000 0.35845500 1.0
|
[
[
2.3938798913585173,
2.6322712876441177,
0.6037101569665853
],
[
1.2587181628694433,
1.3840659639264983,
4.091418810567963
],
[
0,
0,
0
],
[
3.135591062642264,
3.447844795297053,
3.0146160513256213
],
[
0.5170069915856966,
0.5684924562735629,
1.6805129162089278
]
] |
[
[
4.034448497663806,
0,
-1.2411913410724391
],
[
-0.38185044343584584,
4.016337251570615,
-1.241191341393011
],
[
0,
0,
7.17751165
]
] |
[
56,
56,
30,
7,
7
] |
[
1,
1,
1
] | -0.567599
| 0.6713
| 0
| 139
| 139
|
[
"Ba",
"Zn",
"N"
] |
mp-1079204
|
mp-1079204
|
Sm(CuSn)2
|
# generated using pymatgen
data_Sm(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46274300
_cell_length_b 4.46274300
_cell_length_c 10.53296700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuSn)2
_chemical_formula_sum 'Sm2 Cu4 Sn4'
_cell_volume 209.77536163
_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
Sm Sm0 1 0.00000000 0.50000000 0.23834300 1
Sm Sm1 1 0.50000000 0.00000000 0.76165700 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.63442300 1
Cu Cu5 1 0.50000000 0.00000000 0.36557700 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
Sn Sn8 1 0.00000000 0.50000000 0.87241600 1
Sn Sn9 1 0.50000000 0.00000000 0.12758400 1
|
# generated using pymatgen
data_Sm(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46274300
_cell_length_b 4.46274300
_cell_length_c 10.53296700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuSn)2
_chemical_formula_sum 'Sm2 Cu4 Sn4'
_cell_volume 209.77536163
_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
Sm Sm0 1 0.00000000 0.50000000 0.23834300 1.0
Sm Sm1 1 0.50000000 0.00000000 0.76165700 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.63442300 1.0
Cu Cu5 1 0.50000000 0.00000000 0.36557700 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.87241600 1.0
Sn Sn9 1 0.50000000 0.00000000 0.12758400 1.0
|
[
[
-1.366320982591814e-16,
2.2313715,
2.510458953681
],
[
2.2313715,
0,
8.022508046319
],
[
0,
0,
0
],
[
2.2313715,
2.2313715,
2.732641965183628e-16
],
[
-1.366320982591814e-16,
2.2313715,
6.682356523040999
],
[
2.2313715,
0,
3.850610476959
],
[
0,
0,
5.2664835
],
[
2.2313715,
2.2313715,
5.2664835
],
[
-1.366320982591814e-16,
2.2313715,
9.189128938271999
],
[
2.2313715,
0,
1.3438380617280001
]
] |
[
[
4.462743,
0,
2.732641965183628e-16
],
[
-2.732641965183628e-16,
4.462743,
2.732641965183628e-16
],
[
0,
0,
10.532967
]
] |
[
62,
62,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.389501
| 0
| 0.002572
| 129
| 129
|
[
"Cu",
"Sm",
"Sn"
] |
mvc-15643
|
mvc-15643
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34552100
_cell_length_b 5.41140600
_cell_length_c 7.71302800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 223.11309812
_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
W W0 1 0.25118600 0.99987300 0.98051400 1
W W1 1 0.75118600 0.50012700 0.01948600 1
W W2 1 0.74881400 0.49987300 0.51948600 1
W W3 1 0.24881400 0.00012700 0.48051400 1
O O4 1 0.69189800 0.50308900 0.75444400 1
O O5 1 0.19189800 0.99691100 0.24555600 1
O O6 1 0.30810200 0.00308900 0.74555600 1
O O7 1 0.80810200 0.49691100 0.25444400 1
O O8 1 0.46889400 0.27601500 0.47011400 1
O O9 1 0.96889400 0.22398500 0.52988600 1
O O10 1 0.53110600 0.77601500 0.02988600 1
O O11 1 0.03110600 0.72398500 0.97011400 1
O O12 1 0.47414300 0.27319200 0.02885800 1
O O13 1 0.97414300 0.22680800 0.97114200 1
O O14 1 0.02585700 0.72680800 0.52885800 1
O O15 1 0.52585700 0.77319200 0.47114200 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34552100
_cell_length_b 5.41140600
_cell_length_c 7.71302800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 223.11309812
_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
W W0 1 0.25118600 0.99987300 0.98051400 1.0
W W1 1 0.75118600 0.50012700 0.01948600 1.0
W W2 1 0.74881400 0.49987300 0.51948600 1.0
W W3 1 0.24881400 0.00012700 0.48051400 1.0
O O4 1 0.69189800 0.50308900 0.75444400 1.0
O O5 1 0.19189800 0.99691100 0.24555600 1.0
O O6 1 0.30810200 0.00308900 0.74555600 1.0
O O7 1 0.80810200 0.49691100 0.25444400 1.0
O O8 1 0.46889400 0.27601500 0.47011400 1.0
O O9 1 0.96889400 0.22398500 0.52988600 1.0
O O10 1 0.53110600 0.77601500 0.02988600 1.0
O O11 1 0.03110600 0.72398500 0.97011400 1.0
O O12 1 0.47414300 0.27319200 0.02885800 1.0
O O13 1 0.97414300 0.22680800 0.97114200 1.0
O O14 1 0.02585700 0.72680800 0.52885800 1.0
O O15 1 0.52585700 0.77319200 0.47114200 1.0
|
[
[
1.3427200379059998,
5.410718751438001,
7.562731936392001
],
[
4.015480537906,
2.706390248562,
0.1502960636080004
],
[
4.002800962094,
2.705015751438,
4.006810063608
],
[
1.330040462094,
0.000687248562,
3.7062179363920005
],
[
3.698555288858,
2.7224188331340002,
5.819047696432
],
[
1.025794788858,
5.394690166866,
1.8939803035680005
],
[
1.6469657111419997,
0.016715833134,
5.750494303568001
],
[
4.319726211142,
2.688987166866,
1.9625336964320006
],
[
2.506482723774,
1.4936292270900002,
3.6260024451920003
],
[
5.179243223774,
1.21207377291,
4.087025554808
],
[
2.8390382762259994,
4.19933222709,
0.23051155480800045
],
[
0.16627777622599976,
3.9177767729100004,
7.482516445192001
],
[
2.5345413635029996,
1.478352827952,
0.22258256202400026
],
[
5.207301863503,
1.2273501720480002,
7.490445437976001
],
[
0.13821913649699974,
3.9330531720480004,
4.0790965620240005
],
[
2.8109796364969997,
4.184055827952,
3.633931437976001
]
] |
[
[
5.345521,
0,
3.2731875912124794e-16
],
[
-3.3135305183933914e-16,
5.411406,
3.3135305183933914e-16
],
[
0,
0,
7.713028
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.181653
| 1.4958
| 0.003295
| 19
| 19
|
[
"W",
"O"
] |
mp-1226749
|
mp-1226749
|
CePdPt4
|
# generated using pymatgen
data_CePdPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37393009
_cell_length_b 5.37393009
_cell_length_c 4.44985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000109
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdPt4
_chemical_formula_sum 'Ce1 Pd1 Pt4'
_cell_volume 111.29119449
_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 0.33333300 0.66666700 0.00000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.66666700 0.33333300 0.00000000 1
Pt Pt3 1 0.83394900 0.16605100 0.50000000 1
Pt Pt4 1 0.83394900 0.66789800 0.50000000 1
Pt Pt5 1 0.33210200 0.16605100 0.50000000 1
|
# generated using pymatgen
data_CePdPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37393009
_cell_length_b 5.37393009
_cell_length_c 4.44985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdPt4
_chemical_formula_sum 'Ce1 Pd1 Pt4'
_cell_volume 111.29119578
_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 0.33333333 0.66666667 0.00000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt3 1 0.83394900 0.16605100 0.50000000 1.0
Pt Pt4 1 0.83394900 0.66789800 0.50000000 1.0
Pt Pt5 1 0.33210200 0.16605100 0.50000000 1.0
|
[
[
4.449858000000001,
3.1026399499896873,
5.9024898424946955e-8
],
[
0,
0,
0
],
[
5.939335098285395e-16,
1.5513199749948434,
2.68696507451245
],
[
2.2249290000000004,
0.7727946995036056,
1.3385197127636013
],
[
2.2249290000000004,
0.7727946995036056,
4.035410406639831
],
[
2.2249290000000013,
3.108370525977318,
2.6869651041339178
]
] |
[
[
4.449858,
0,
2.7247521781801213e-16
],
[
1.781800529485619e-15,
4.653959924984531,
-2.6869649564626528
],
[
0,
0,
5.37393009
]
] |
[
58,
46,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.671563
| 0
| 0.0124
| 187
| 187
|
[
"Ce",
"Pd",
"Pt"
] |
mp-755647
|
mp-755647
|
CaPt3O4
|
# generated using pymatgen
data_CaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87515300
_cell_length_b 5.87515300
_cell_length_c 5.87515300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt3O4
_chemical_formula_sum 'Ca2 Pt6 O8'
_cell_volume 202.79513996
_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 0.00000000 0.00000000 1
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.25000000 1
Pt Pt3 1 0.00000000 0.50000000 0.75000000 1
Pt Pt4 1 0.25000000 0.00000000 0.50000000 1
Pt Pt5 1 0.50000000 0.25000000 0.00000000 1
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1
Pt Pt7 1 0.75000000 0.00000000 0.50000000 1
O O8 1 0.25000000 0.25000000 0.25000000 1
O O9 1 0.25000000 0.75000000 0.25000000 1
O O10 1 0.25000000 0.25000000 0.75000000 1
O O11 1 0.25000000 0.75000000 0.75000000 1
O O12 1 0.75000000 0.25000000 0.25000000 1
O O13 1 0.75000000 0.25000000 0.75000000 1
O O14 1 0.75000000 0.75000000 0.25000000 1
O O15 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87515300
_cell_length_b 5.87515300
_cell_length_c 5.87515300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt3O4
_chemical_formula_sum 'Ca2 Pt6 O8'
_cell_volume 202.79513996
_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 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt4 1 0.25000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1.0
Pt Pt7 1 0.75000000 0.00000000 0.50000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.75000000 0.25000000 1.0
O O10 1 0.25000000 0.25000000 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.75000000 0.25000000 0.25000000 1.0
O O13 1 0.75000000 0.25000000 0.75000000 1.0
O O14 1 0.75000000 0.75000000 0.25000000 1.0
O O15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9375765,
2.9375765,
2.9375765000000005
],
[
-1.7987468289877424e-16,
2.9375765,
1.4687882500000002
],
[
-1.7987468289877424e-16,
2.9375765,
4.40636475
],
[
1.46878825,
0,
2.9375765
],
[
2.9375765,
1.46878825,
2.6981202434816135e-16
],
[
2.9375764999999996,
4.40636475,
4.496867072469356e-16
],
[
4.40636475,
0,
2.9375765000000005
],
[
1.46878825,
1.46878825,
1.4687882500000002
],
[
1.4687882499999998,
4.40636475,
1.4687882500000005
],
[
1.46878825,
1.46878825,
4.40636475
],
[
1.4687882499999998,
4.40636475,
4.406364750000001
],
[
4.40636475,
1.46878825,
1.4687882500000005
],
[
4.40636475,
1.46878825,
4.406364750000001
],
[
4.40636475,
4.40636475,
1.4687882500000005
],
[
4.40636475,
4.40636475,
4.406364750000001
]
] |
[
[
5.875153,
0,
3.597493657975485e-16
],
[
-3.597493657975485e-16,
5.875153,
3.597493657975485e-16
],
[
0,
0,
5.875153
]
] |
[
20,
20,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.403964
| 0
| 0.059747
| 223
| 223
|
[
"Ca",
"O",
"Pt"
] |
mp-1189532
|
mp-1189532
|
Th3In5
|
# generated using pymatgen
data_Th3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63989635
_cell_length_b 6.63989635
_cell_length_c 10.46498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.32777657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3In5
_chemical_formula_sum 'Th6 In10'
_cell_volume 450.74425276
_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
Th Th0 1 0.13220400 0.13220400 0.75000000 1
Th Th1 1 0.86779600 0.86779600 0.25000000 1
Th Th2 1 0.70631200 0.29368800 0.00000000 1
Th Th3 1 0.70631200 0.29368800 0.50000000 1
Th Th4 1 0.29368800 0.70631200 0.00000000 1
Th Th5 1 0.29368800 0.70631200 0.50000000 1
In In6 1 0.51716800 0.51716800 0.75000000 1
In In7 1 0.48283200 0.48283200 0.25000000 1
In In8 1 0.80888700 0.80888700 0.55109900 1
In In9 1 0.19111300 0.19111300 0.44890100 1
In In10 1 0.80888700 0.80888700 0.94890100 1
In In11 1 0.19111300 0.19111300 0.05109900 1
In In12 1 0.99356600 0.57572800 0.75000000 1
In In13 1 0.42427200 0.00643400 0.25000000 1
In In14 1 0.00643400 0.42427200 0.25000000 1
In In15 1 0.57572800 0.99356600 0.75000000 1
|
# generated using pymatgen
data_Th3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32769000
_cell_length_b 10.34419999
_cell_length_c 10.46498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3In5
_chemical_formula_sum 'Th12 In20'
_cell_volume 901.48850441
_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
Th Th0 1 0.13220400 0.00000000 0.75000000 1.0
Th Th1 1 0.86779600 0.00000000 0.25000000 1.0
Th Th2 1 0.50000000 0.20631200 0.00000000 1.0
Th Th3 1 0.50000000 0.20631200 0.50000000 1.0
Th Th4 1 0.50000000 0.79368800 0.00000000 1.0
Th Th5 1 0.50000000 0.79368800 0.50000000 1.0
Th Th6 1 0.63220400 0.50000000 0.75000000 1.0
Th Th7 1 0.36779600 0.50000000 0.25000000 1.0
Th Th8 1 0.00000000 0.70631200 0.00000000 1.0
Th Th9 1 0.00000000 0.70631200 0.50000000 1.0
Th Th10 1 0.00000000 0.29368800 0.00000000 1.0
Th Th11 1 0.00000000 0.29368800 0.50000000 1.0
In In12 1 0.51716800 0.00000000 0.75000000 1.0
In In13 1 0.48283200 0.00000000 0.25000000 1.0
In In14 1 0.80888700 0.00000000 0.55109900 1.0
In In15 1 0.19111300 0.00000000 0.44890100 1.0
In In16 1 0.80888700 0.00000000 0.94890100 1.0
In In17 1 0.19111300 0.00000000 0.05109900 1.0
In In18 1 0.78464700 0.20891900 0.75000000 1.0
In In19 1 0.21535300 0.20891900 0.25000000 1.0
In In20 1 0.21535300 0.79108100 0.25000000 1.0
In In21 1 0.78464700 0.79108100 0.75000000 1.0
In In22 1 0.01716800 0.50000000 0.75000000 1.0
In In23 1 0.98283200 0.50000000 0.25000000 1.0
In In24 1 0.30888700 0.50000000 0.55109900 1.0
In In25 1 0.69111300 0.50000000 0.44890100 1.0
In In26 1 0.30888700 0.50000000 0.94890100 1.0
In In27 1 0.69111300 0.50000000 0.05109900 1.0
In In28 1 0.28464700 0.70891900 0.75000000 1.0
In In29 1 0.71535300 0.70891900 0.25000000 1.0
In In30 1 0.71535300 0.29108100 0.25000000 1.0
In In31 1 0.28464700 0.29108100 0.75000000 1.0
|
[
[
0.6904025702407092,
0.8575802253135989,
2.616247
],
[
4.531849178879659,
5.629214616851532,
7.848741
],
[
0.9487584859023063,
4.581701038559339,
4.0657639058488475e-16
],
[
0.9487584859023063,
4.581701038559339,
5.232494
],
[
4.273493263218063,
1.9050938036057932,
4.065763905848847e-16
],
[
4.273493263218063,
1.9050938036057932,
5.232494
],
[
2.700781492589083,
3.3547627149328556,
2.6162470000000004
],
[
2.521470256531286,
3.132032127232274,
7.848741
],
[
4.224211550590728,
5.247084019494427,
4.6977435781880015
],
[
0.998040198529641,
1.2397108226707045,
5.767244421812
],
[
4.224211550590728,
5.247084019494427,
0.5347504218120007
],
[
0.998040198529641,
1.2397108226707045,
9.930237578188
],
[
2.414250770275229,
6.445058804150641,
2.6162470000000018
],
[
-0.5587458169885025,
2.7521654212750843,
7.848741
],
[
2.8080009788451403,
0.04173603801449038,
7.848741
],
[
5.780997566108871,
3.734629420890047,
2.6162470000000018
]
] |
[
[
6.639896349999999,
0,
4.065763905848846e-16
],
[
-1.4176446008796302,
6.486794842165131,
4.065763905848847e-16
],
[
0,
0,
10.464988
]
] |
[
90,
90,
90,
90,
90,
90,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.34447
| 0
| 0
| 63
| 63
|
[
"In",
"Th"
] |
mp-1637
|
mp-1637
|
Re2P
|
# generated using pymatgen
data_Re2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96608800
_cell_length_b 5.57782300
_cell_length_c 10.11295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2P
_chemical_formula_sum 'Re8 P4'
_cell_volume 167.31191818
_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
Re Re0 1 0.25000000 0.82469100 0.93514600 1
Re Re1 1 0.25000000 0.32469100 0.56485400 1
Re Re2 1 0.75000000 0.17530900 0.06485400 1
Re Re3 1 0.75000000 0.67530900 0.43514600 1
Re Re4 1 0.25000000 0.85332100 0.21358100 1
Re Re5 1 0.25000000 0.35332100 0.28641900 1
Re Re6 1 0.75000000 0.14667900 0.78641900 1
Re Re7 1 0.75000000 0.64667900 0.71358100 1
P P8 1 0.25000000 0.40232000 0.89817900 1
P P9 1 0.25000000 0.90232000 0.60182100 1
P P10 1 0.75000000 0.59768000 0.10182100 1
P P11 1 0.75000000 0.09768000 0.39817900 1
|
# generated using pymatgen
data_Re2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96608800
_cell_length_b 5.57782300
_cell_length_c 10.11295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2P
_chemical_formula_sum 'Re8 P4'
_cell_volume 167.31191818
_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
Re Re0 1 0.25000000 0.32469100 0.43514600 1.0
Re Re1 1 0.25000000 0.82469100 0.06485400 1.0
Re Re2 1 0.75000000 0.67530900 0.56485400 1.0
Re Re3 1 0.75000000 0.17530900 0.93514600 1.0
Re Re4 1 0.25000000 0.35332100 0.71358100 1.0
Re Re5 1 0.25000000 0.85332100 0.78641900 1.0
Re Re6 1 0.75000000 0.64667900 0.28641900 1.0
Re Re7 1 0.75000000 0.14667900 0.21358100 1.0
P P8 1 0.25000000 0.90232000 0.39817900 1.0
P P9 1 0.25000000 0.40232000 0.10182100 1.0
P P10 1 0.75000000 0.09768000 0.60182100 1.0
P P11 1 0.75000000 0.59768000 0.89817900 1.0
|
[
[
0.7415219999999997,
4.599980427693,
9.457090351576001
],
[
0.7415219999999999,
1.811068927693,
5.712343648424
],
[
2.2245660000000003,
0.977842572307,
0.6558656484240002
],
[
2.224566,
3.7667540723070005,
4.400612351576
],
[
0.7415219999999997,
4.759673500183,
2.1599352554360003
],
[
0.7415219999999999,
1.9707620001830002,
2.896542744564
],
[
2.2245660000000003,
0.8181494998170001,
7.953020744564
],
[
2.2245660000000003,
3.6070609998170005,
7.2164132554360005
],
[
0.7415219999999999,
2.2440697493600004,
9.083244707124
],
[
0.7415219999999997,
5.032981249360001,
6.086189292876001
],
[
2.2245660000000003,
3.33375325064,
1.0297112928760004
],
[
2.2245660000000003,
0.5448417506400001,
4.0267667071240005
]
] |
[
[
2.966088,
0,
1.8162050875946873e-16
],
[
-3.415431541580244e-16,
5.577823,
3.415431541580244e-16
],
[
0,
0,
10.112956
]
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.291323
| 0
| 0
| 62
| 62
|
[
"P",
"Re"
] |
mp-1215339
|
mp-1215339
|
ZrFeMo
|
# generated using pymatgen
data_ZrFeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21232007
_cell_length_b 5.20261881
_cell_length_c 8.48620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.88371915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeMo
_chemical_formula_sum 'Zr4 Fe4 Mo4'
_cell_volume 199.52851303
_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 0.66307900 0.33141700 0.56809100 1
Zr Zr1 1 0.32473600 0.66252500 0.44774900 1
Zr Zr2 1 0.32473600 0.66252500 0.05225100 1
Zr Zr3 1 0.66307900 0.33141700 0.93190900 1
Fe Fe4 1 0.00263800 0.00130500 0.51415400 1
Fe Fe5 1 0.00263800 0.00130500 0.98584600 1
Fe Fe6 1 0.17536500 0.34013100 0.75000000 1
Fe Fe7 1 0.17545900 0.83513900 0.75000000 1
Mo Mo8 1 0.67156300 0.83575800 0.75000000 1
Mo Mo9 1 0.83085500 0.66520500 0.25000000 1
Mo Mo10 1 0.83086800 0.16574100 0.25000000 1
Mo Mo11 1 0.33498300 0.16753400 0.25000000 1
|
# generated using pymatgen
data_ZrFeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20261881
_cell_length_b 9.03856703
_cell_length_c 8.48620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeMo
_chemical_formula_sum 'Zr8 Fe8 Mo8'
_cell_volume 399.05720799
_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 0.00000000 0.66833800 0.18190900 1.0
Zr Zr1 1 0.50000000 0.83750950 0.30225100 1.0
Zr Zr2 1 0.50000000 0.83750950 0.69774900 1.0
Zr Zr3 1 0.00000000 0.66833800 0.81809100 1.0
Zr Zr4 1 0.50000000 0.16833800 0.18190900 1.0
Zr Zr5 1 0.00000000 0.33750950 0.30225100 1.0
Zr Zr6 1 0.00000000 0.33750950 0.69774900 1.0
Zr Zr7 1 0.50000000 0.16833800 0.81809100 1.0
Fe Fe8 1 0.00000000 0.99855850 0.23584600 1.0
Fe Fe9 1 0.00000000 0.99855850 0.76415400 1.0
Fe Fe10 1 0.74742900 0.91219500 0.00000000 1.0
Fe Fe11 1 0.25257100 0.91219500 0.00000000 1.0
Fe Fe12 1 0.50000000 0.49855850 0.23584600 1.0
Fe Fe13 1 0.50000000 0.49855850 0.76415400 1.0
Fe Fe14 1 0.24742900 0.41219500 0.00000000 1.0
Fe Fe15 1 0.75257100 0.41219500 0.00000000 1.0
Mo Mo16 1 0.50000000 0.66409600 0.00000000 1.0
Mo Mo17 1 0.75010000 0.58445000 0.50000000 1.0
Mo Mo18 1 0.24990000 0.58445000 0.50000000 1.0
Mo Mo19 1 0.00000000 0.83238600 0.50000000 1.0
Mo Mo20 1 0.00000000 0.16409600 0.00000000 1.0
Mo Mo21 1 0.25010000 0.08445000 0.50000000 1.0
Mo Mo22 1 0.74990000 0.08445000 0.50000000 1.0
Mo Mo23 1 0.50000000 0.33238600 0.50000000 1.0
|
[
[
0.0022244110922651434,
2.9966406264326384,
3.6652687472539998
],
[
2.603527719396582,
1.467573381852282,
4.686515749706
],
[
2.603527719396582,
1.467573381852282,
8.042793250293998
],
[
0.0022244110922651434,
2.9966406264326384,
0.5778342527460004
],
[
-0.00006145152108253008,
0.011921864472452451,
4.122989240276
],
[
-0.00006145152108253008,
0.011921864472452451,
0.12011375972399999
],
[
1.314150159035353,
0.7925237919680151,
2.1215515000000007
],
[
3.8892439735391666,
0.7929486044245776,
2.121551500000001
],
[
2.604085490800594,
3.034982210278084,
2.1215515000000003
],
[
1.303082943306182,
3.754867591455452,
6.3646545
],
[
-1.2954716189282187,
3.754926342114338,
6.364654499999999
],
[
0.0016668387857154013,
1.5138824588989914,
6.364654499999999
]
] |
[
[
5.20261881,
0,
3.1856852364251557e-16
],
[
-2.596993581551376,
4.519281452787131,
3.1916255449285037e-16
],
[
0,
0,
8.486206
]
] |
[
40,
40,
40,
40,
26,
26,
26,
26,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.135011
| 0
| 0.074503
| 38
| 38
|
[
"Fe",
"Mo",
"Zr"
] |
mp-625394
|
mp-625394
|
La(HO)3
|
# generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55984439
_cell_length_b 6.55984439
_cell_length_c 3.86368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000394
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 143.98563839
_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 0.33333300 0.66666700 0.25000000 1
La La1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.86271300 0.72375600 0.25000000 1
H H3 1 0.86104300 0.13728700 0.25000000 1
H H4 1 0.27624400 0.13895700 0.25000000 1
H H5 1 0.13728700 0.27624400 0.75000000 1
H H6 1 0.13895700 0.86271300 0.75000000 1
H H7 1 0.72375600 0.86104300 0.75000000 1
O O8 1 0.91736400 0.60980700 0.25000000 1
O O9 1 0.69244300 0.08263600 0.25000000 1
O O10 1 0.39019300 0.30755700 0.25000000 1
O O11 1 0.08263600 0.39019300 0.75000000 1
O O12 1 0.30755700 0.91736400 0.75000000 1
O O13 1 0.60980700 0.69244300 0.75000000 1
|
# generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55984439
_cell_length_b 6.55984439
_cell_length_c 3.86368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 143.98564408
_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 0.33333333 0.66666667 0.25000000 1.0
La La1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.86271300 0.72375600 0.25000000 1.0
H H3 1 0.86104300 0.13728700 0.25000000 1.0
H H4 1 0.27624400 0.13895700 0.25000000 1.0
H H5 1 0.13728700 0.27624400 0.75000000 1.0
H H6 1 0.13895700 0.86271300 0.75000000 1.0
H H7 1 0.72375600 0.86104300 0.75000000 1.0
O O8 1 0.91736400 0.60980700 0.25000000 1.0
O O9 1 0.69244300 0.08263600 0.25000000 1.0
O O10 1 0.39019300 0.30755700 0.25000000 1.0
O O11 1 0.08263600 0.39019300 0.75000000 1.0
O O12 1 0.30755700 0.91736400 0.75000000 1.0
O O13 1 0.60980700 0.69244300 0.75000000 1.0
|
[
[
2.8977622500000013,
3.787327774043856,
2.604392854236703e-7
],
[
0.9659207500000003,
1.8936638870219284,
3.2799223252196428
],
[
2.8977622500000004,
0.7799263021727397,
5.1980174683461975
],
[
2.8977622500000004,
0.789413558246718,
1.3563495595053374
],
[
2.8977622500000018,
4.111651800646327,
3.285399947807394
],
[
0.9659207500000019,
4.901065358893045,
-1.9180948826872692
],
[
0.9659207500000014,
4.891578102819065,
1.9235730261535904
],
[
0.9659207500000005,
1.569339860419457,
-0.005477362148465338
],
[
2.89776225,
0.4694544269038323,
4.271278710721241
],
[
2.897762250000001,
1.7472287523024088,
1.5508424516895436
],
[
2.8977622500000013,
3.464308481859542,
4.017645813248144
],
[
0.965920750000002,
5.211537234161951,
-0.9913561250623127
],
[
0.9659207500000011,
3.933762908763374,
1.7290801339693844
],
[
0.9659207500000009,
2.216683179206241,
-0.7377232275892158
]
] |
[
[
3.863683,
0,
2.3658235094350216e-16
],
[
2.1750066852421476e-15,
5.680991661065783,
-3.279921804341072
],
[
0,
0,
6.55984439
]
] |
[
57,
57,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.237467
| 3.7301
| 0
| 176
| 176
|
[
"H",
"La",
"O"
] |
mp-1018133
|
mp-1018133
|
LiHPd
|
# generated using pymatgen
data_LiHPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80913300
_cell_length_b 2.80913300
_cell_length_c 3.91579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHPd
_chemical_formula_sum 'Li1 H1 Pd1'
_cell_volume 30.90043987
_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 0.50000000 0.50000000 0.50000000 1
H H1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiHPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80913300
_cell_length_b 2.80913300
_cell_length_c 3.91579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHPd
_chemical_formula_sum 'Li1 H1 Pd1'
_cell_volume 30.90043987
_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 0.50000000 0.50000000 0.50000000 1.0
H H1 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4045665,
1.4045665,
1.9578980000000001
],
[
1.4045665,
1.4045665,
1.720097868414601e-16
],
[
0,
0,
0
]
] |
[
[
2.809133,
0,
1.720097868414601e-16
],
[
-1.720097868414601e-16,
2.809133,
1.720097868414601e-16
],
[
0,
0,
3.915796
]
] |
[
3,
1,
46
] |
[
1,
1,
1
] | -0.403236
| 0
| 0
| 123
| 123
|
[
"Li",
"H",
"Pd"
] |
mp-1275405
|
mp-1275405
|
La2CoNiO6
|
# generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49236185
_cell_length_b 7.73805994
_cell_length_c 5.62512071
_cell_angle_alpha 89.35638970
_cell_angle_beta 89.20131698
_cell_angle_gamma 91.54894848
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoNiO6
_chemical_formula_sum 'La4 Co2 Ni2 O12'
_cell_volume 238.94220268
_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 0.50065600 0.25008100 0.00211500 1
La La1 1 0.00181700 0.74855200 0.50120900 1
La La2 1 0.49945700 0.74995600 0.99789200 1
La La3 1 0.99835600 0.25146000 0.49880900 1
Co Co4 1 0.00003200 0.49999300 0.99996100 1
Co Co5 1 0.49990400 0.00003800 0.50001200 1
Ni Ni6 1 0.50003100 0.49998000 0.49983900 1
Ni Ni7 1 0.99974300 0.00002900 0.00017000 1
O O8 1 0.28535500 0.47407300 0.80114900 1
O O9 1 0.78528900 0.96889600 0.28970700 1
O O10 1 0.20764200 0.53161100 0.28942800 1
O O11 1 0.71452300 0.03190500 0.78984300 1
O O12 1 0.99950300 0.74582000 0.93399800 1
O O13 1 0.50541100 0.23761400 0.43831000 1
O O14 1 0.79238200 0.46845000 0.71051600 1
O O15 1 0.28544800 0.96811000 0.21009500 1
O O16 1 0.00050100 0.25419100 0.06605300 1
O O17 1 0.49459800 0.76233000 0.56173100 1
O O18 1 0.71472500 0.52583500 0.19868400 1
O O19 1 0.21462800 0.03107800 0.71047600 1
|
# generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42099535
_cell_length_b 5.49236185
_cell_length_c 5.50515979
_cell_angle_alpha 60.85891982
_cell_angle_beta 61.96662462
_cell_angle_gamma 61.31080597
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoNiO6
_chemical_formula_sum 'La2 Co1 Ni1 O6'
_cell_volume 119.47110138
_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 0.75234550 0.74808000 0.74902150 1.0
La La1 1 0.24765450 0.25192000 0.25097850 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.32394350 0.18616250 0.73308750 1.0
O O5 1 0.75787750 0.32067550 0.17860650 1.0
O O6 1 0.19443700 0.73926000 0.32212900 1.0
O O7 1 0.24212250 0.67932450 0.82139350 1.0
O O8 1 0.80556300 0.26074000 0.67787100 1.0
O O9 1 0.67605650 0.81383750 0.26691250 1.0
|
[
[
2.6688017074640045,
5.612299611225283,
1.79775979277896
],
[
-0.030000596505355397,
2.8052977401029877,
5.760553717470794
],
[
2.742027249491192,
0.011855802602968165,
5.728919998090474
],
[
5.4411598563723045,
2.8187958075826476,
1.7659244091215025
],
[
0.00017256562697955832,
0.00021934359654391644,
3.868968588472233
],
[
2.7045778806006737,
2.812029901258468,
-0.10551600458281643
],
[
2.7052612902557205,
2.8130028869559607,
3.7630353718042673
],
[
5.408810589584255,
5.623238670078591,
-0.21137682263283863
],
[
1.5507629305271822,
1.1183767568324587,
3.61347573848931
],
[
4.25458751874657,
3.994826185137606,
7.33590753128989
],
[
1.0830781070127655,
3.996395335482116,
4.037912031685674
],
[
3.9061414312342557,
1.1819639030512246,
0.12752295311938108
],
[
5.482336359315091,
0.3712081040802208,
5.618639424726024
],
[
2.729868038792025,
3.159053967770965,
1.7281450112113939
],
[
4.327257159097101,
1.6281144026174754,
3.4889627051625665
],
[
1.5039023651830141,
4.442579580217066,
7.399003322435239
],
[
-0.07210232458132515,
5.2526998451775695,
1.9078581393375689
],
[
2.6803926462469794,
2.4649102234346576,
5.797832728653999
],
[
3.859870899148295,
4.506757266888066,
3.91219974753358
],
[
1.1551794345046438,
1.6283393704088034,
0.19032498150106736
]
] |
[
[
5.490354923920792,
0,
-0.14846380270669296
],
[
-0.08014693810056615,
5.624194783191733,
-0.06318632053619246
],
[
0,
0,
7.738059940000001
]
] |
[
57,
57,
57,
57,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.534585
| 0.0572
| 0.040683
| 2
| 2
|
[
"Co",
"La",
"Ni",
"O"
] |
mp-1104413
|
mp-1104413
|
Eu5Pt2
|
# generated using pymatgen
data_Eu5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06903415
_cell_length_b 9.06903415
_cell_length_c 7.83223141
_cell_angle_alpha 83.02385279
_cell_angle_beta 83.02385279
_cell_angle_gamma 44.00347529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Pt2
_chemical_formula_sum 'Eu10 Pt4'
_cell_volume 443.65720815
_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 0.01903000 0.79836800 0.42020400 1
Eu Eu1 1 0.20163200 0.98097000 0.07979600 1
Eu Eu2 1 0.98097000 0.20163200 0.57979600 1
Eu Eu3 1 0.79836800 0.01903000 0.92020400 1
Eu Eu4 1 0.36110100 0.20351800 0.31822000 1
Eu Eu5 1 0.79648200 0.63889900 0.18178000 1
Eu Eu6 1 0.63889900 0.79648200 0.68178000 1
Eu Eu7 1 0.20351800 0.36110100 0.81822000 1
Eu Eu8 1 0.57887600 0.42112400 0.25000000 1
Eu Eu9 1 0.42112400 0.57887600 0.75000000 1
Pt Pt10 1 0.18340200 0.59769200 0.08070800 1
Pt Pt11 1 0.40230800 0.81659800 0.41929200 1
Pt Pt12 1 0.81659800 0.40230800 0.91929200 1
Pt Pt13 1 0.59769200 0.18340200 0.58070800 1
|
# generated using pymatgen
data_Eu5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.81711801
_cell_length_b 6.79515000
_cell_length_c 7.83223141
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.52716598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Pt2
_chemical_formula_sum 'Eu20 Pt8'
_cell_volume 887.31441686
_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 0.59130100 0.38966900 0.42020400 1.0
Eu Eu1 1 0.90869900 0.88966900 0.07979600 1.0
Eu Eu2 1 0.90869900 0.11033100 0.57979600 1.0
Eu Eu3 1 0.59130100 0.61033100 0.92020400 1.0
Eu Eu4 1 0.71769050 0.92120850 0.31822000 1.0
Eu Eu5 1 0.78230950 0.42120850 0.18178000 1.0
Eu Eu6 1 0.78230950 0.57879150 0.68178000 1.0
Eu Eu7 1 0.71769050 0.07879150 0.81822000 1.0
Eu Eu8 1 0.00000000 0.42112400 0.25000000 1.0
Eu Eu9 1 0.00000000 0.57887600 0.75000000 1.0
Eu Eu10 1 0.09130100 0.88966900 0.42020400 1.0
Eu Eu11 1 0.40869900 0.38966900 0.07979600 1.0
Eu Eu12 1 0.40869900 0.61033100 0.57979600 1.0
Eu Eu13 1 0.09130100 0.11033100 0.92020400 1.0
Eu Eu14 1 0.21769050 0.42120850 0.31822000 1.0
Eu Eu15 1 0.28230950 0.92120850 0.18178000 1.0
Eu Eu16 1 0.28230950 0.07879150 0.68178000 1.0
Eu Eu17 1 0.21769050 0.57879150 0.81822000 1.0
Eu Eu18 1 0.50000000 0.92112400 0.25000000 1.0
Eu Eu19 1 0.50000000 0.07887600 0.75000000 1.0
Pt Pt20 1 0.60945300 0.20714500 0.08070800 1.0
Pt Pt21 1 0.89054700 0.70714500 0.41929200 1.0
Pt Pt22 1 0.89054700 0.29285500 0.91929200 1.0
Pt Pt23 1 0.60945300 0.79285500 0.58070800 1.0
Pt Pt24 1 0.10945300 0.70714500 0.08070800 1.0
Pt Pt25 1 0.39054700 0.20714500 0.41929200 1.0
Pt Pt26 1 0.39054700 0.79285500 0.91929200 1.0
Pt Pt27 1 0.10945300 0.29285500 0.58070800 1.0
|
[
[
1.1088223840410636,
3.2627748058282577,
0.743000875266078
],
[
0.0892228601523471,
0.6195951928250845,
7.288657983509985
],
[
4.807081194122856,
4.501965191478426,
4.829061719705412
],
[
5.826680718011572,
7.145144804481601,
-1.7165953885384955
],
[
4.895741518453485,
2.470895561942933,
1.6181677413030904
],
[
2.205164775591804,
1.4114744367104088,
4.028372200871541
],
[
1.020162059710433,
5.293844435363751,
3.953894853668401
],
[
3.710738802572114,
6.353265560596275,
1.5436903940999478
],
[
3.550985520359044,
1.9411849993266714,
-1.7114622154839396
],
[
2.364918057804875,
5.823554997980013,
-1.7855093395445698
],
[
2.5036295623886526,
0.6266766357026281,
0.8843355890694827
],
[
0.9943188972587065,
3.255693362950714,
6.218020916287754
],
[
3.412274015775267,
7.138063361604056,
4.687727005902008
],
[
4.921584680905212,
4.50904663435597,
-0.6459583213162663
]
] |
[
[
6.300276170404847,
0,
-2.54569906811933
],
[
-0.38437259224092774,
7.764739997306684,
-0.9512724869091814
],
[
0,
0,
9.06903415
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.681199
| 0
| 0
| 15
| 15
|
[
"Eu",
"Pt"
] |
mp-1216330
|
mp-1216330
|
VFeSbO6
|
# generated using pymatgen
data_VFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63762107
_cell_length_b 4.63751107
_cell_length_c 9.26441700
_cell_angle_alpha 90.00004327
_cell_angle_beta 89.99988256
_cell_angle_gamma 90.01985402
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSbO6
_chemical_formula_sum 'V2 Fe2 Sb2 O12'
_cell_volume 199.24998092
_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 0.00000000 0.00000000 0.00084900 1
V V1 1 0.50000000 0.49999900 0.50103500 1
Fe Fe2 1 0.50000500 0.50000100 0.16878600 1
Fe Fe3 1 0.00000100 0.00000100 0.66880200 1
Sb Sb4 1 0.50000000 0.50000000 0.83376700 1
Sb Sb5 1 0.00000000 0.00000000 0.33357000 1
O O6 1 0.19152600 0.80847100 0.16346600 1
O O7 1 0.80847200 0.19152800 0.16346700 1
O O8 1 0.30775500 0.30775400 0.66384600 1
O O9 1 0.69224300 0.69224700 0.66384600 1
O O10 1 0.20216400 0.79785100 0.49805900 1
O O11 1 0.79783500 0.20215000 0.49805800 1
O O12 1 0.29773000 0.29773000 0.99790700 1
O O13 1 0.70226900 0.70226900 0.99790700 1
O O14 1 0.19406800 0.80593000 0.83687400 1
O O15 1 0.80593200 0.19406900 0.83687400 1
O O16 1 0.30610400 0.30609700 0.33644300 1
O O17 1 0.69389600 0.69390300 0.33644300 1
|
# generated using pymatgen
data_VFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63756607
_cell_length_b 4.63756607
_cell_length_c 9.26441700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSbO6
_chemical_formula_sum 'V2 Fe2 Sb2 O12'
_cell_volume 199.24999294
_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 0.50000000 0.50000000 0.00084900 1.0
V V1 1 0.00000000 0.00000000 0.50084900 1.0
Fe Fe2 1 0.00000000 0.00000000 0.16878600 1.0
Fe Fe3 1 0.50000000 0.50000000 0.66878600 1.0
Sb Sb4 1 0.00000000 0.00000000 0.83376700 1.0
Sb Sb5 1 0.50000000 0.50000000 0.33376700 1.0
O O6 1 0.69152700 0.30847300 0.16346600 1.0
O O7 1 0.30847300 0.69152700 0.16346600 1.0
O O8 1 0.80847300 0.80847300 0.66346600 1.0
O O9 1 0.19152700 0.19152700 0.66346600 1.0
O O10 1 0.70215600 0.29784400 0.49805900 1.0
O O11 1 0.29784400 0.70215600 0.49805900 1.0
O O12 1 0.79784400 0.79784400 0.99805900 1.0
O O13 1 0.20215600 0.20215600 0.99805900 1.0
O O14 1 0.69406850 0.30593150 0.83687400 1.0
O O15 1 0.30593150 0.69406850 0.83687400 1.0
O O16 1 0.80593150 0.80593150 0.33687400 1.0
O O17 1 0.19406850 0.19406850 0.33687400 1.0
|
[
[
0,
0,
0.007865490033
],
[
2.3195636821232,
2.318810395779848,
4.641803675631862
],
[
2.3195544151361562,
2.318833583883806,
1.563710391839386
],
[
4.637506434094627,
0.000004637620791559696,
6.1960641207067635
],
[
2.3195590446121304,
2.318810395779848,
7.724371672872359
],
[
0,
0,
3.09033157869
],
[
0.8885256436899754,
0.8882249597242624,
1.5144196807154933
],
[
3.750597079831316,
3.7493865565938505,
1.5144369703967164
],
[
3.210793056364073,
1.4272509867064542,
6.150151517669622
],
[
1.4283203921350787,
3.2103605296116586,
6.150153825938583
],
[
0.9377931067238835,
0.9375599697048743,
4.614228896313265
],
[
3.7013203433822874,
3.7000561842340294,
4.614227380529445
],
[
3.257263356962004,
1.380758838271068,
9.245031864917697
],
[
1.3818593681663067,
3.256857315667837,
9.245034293581014
],
[
0.9003136443617136,
0.900013791776407,
7.753152236914497
],
[
3.738809082373616,
3.737606999783289,
7.753160196071724
],
[
3.2184747590183203,
1.419594274779589,
3.116953588727802
],
[
1.4206433302059398,
3.2180265167801068,
3.1169559168009164
]
] |
[
[
4.637511069998678,
0,
0.000003502266760062331
],
[
0.0016070192255825037,
4.637620791559696,
0.000009505799958834642
],
[
0,
0,
9.264417
]
] |
[
23,
23,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.058908
| 1.5438
| 0
| 102
| 102
|
[
"Fe",
"O",
"Sb",
"V"
] |
mp-1217360
|
mp-1217360
|
Ti(CrS2)2
|
# generated using pymatgen
data_Ti(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52278804
_cell_length_b 6.52278804
_cell_length_c 5.96538460
_cell_angle_alpha 64.47686566
_cell_angle_beta 64.47686566
_cell_angle_gamma 30.24497064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrS2)2
_chemical_formula_sum 'Ti1 Cr2 S4'
_cell_volume 114.40212388
_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 0.75664100 0.75664100 0.20889500 1
Cr Cr1 1 0.23996600 0.23996600 0.79158400 1
Cr Cr2 1 0.50459500 0.50459500 0.49857100 1
S S3 1 0.13310400 0.13310400 0.53111700 1
S S4 1 0.86753800 0.86753800 0.48059800 1
S S5 1 0.61425800 0.61425800 0.04729900 1
S S6 1 0.38389900 0.38389900 0.94193600 1
|
# generated using pymatgen
data_Ti(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59381200
_cell_length_b 3.40337400
_cell_length_c 5.96538460
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.50858012
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrS2)2
_chemical_formula_sum 'Ti2 Cr4 S8'
_cell_volume 228.80424775
_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 0.25664100 0.50000000 0.79110500 1.0
Ti Ti1 1 0.75664100 0.00000000 0.79110500 1.0
Cr Cr2 1 0.23996600 0.00000000 0.20841600 1.0
Cr Cr3 1 0.00459500 0.50000000 0.50142900 1.0
Cr Cr4 1 0.73996600 0.50000000 0.20841600 1.0
Cr Cr5 1 0.50459500 0.00000000 0.50142900 1.0
S S6 1 0.13310400 0.00000000 0.46888300 1.0
S S7 1 0.36753800 0.50000000 0.51940200 1.0
S S8 1 0.11425800 0.50000000 0.95270100 1.0
S S9 1 0.38389900 0.00000000 0.05806400 1.0
S S10 1 0.63310400 0.50000000 0.46888300 1.0
S S11 1 0.86753800 0.00000000 0.51940200 1.0
S S12 1 0.61425800 0.00000000 0.95270100 1.0
S S13 1 0.88389900 0.50000000 0.05806400 1.0
|
[
[
0.6544588315696164,
1.1151293468573327,
2.421753085397906
],
[
1.947259765814165,
4.225656664365902,
0.6828330295814055
],
[
1.281347434434769,
2.661486170525897,
4.741485565053464
],
[
2.479280290227083,
2.8352241715446804,
2.6515165958217994
],
[
0.10137658076270639,
2.5655421807172996,
0.37513291196691506
],
[
1.2345071268537369,
0.2524928934488855,
4.568158147141942
],
[
1.369929145517215,
5.028270070903605,
-1.4535155741123926
]
] |
[
[
3.2855162593402643,
0,
-0.8878837174424471
],
[
-0.6946126991415355,
5.3382289995324586,
-2.570338065830868
],
[
0,
0,
6.52278804
]
] |
[
22,
24,
24,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.207558
| 0
| 0
| 8
| 8
|
[
"Cr",
"S",
"Ti"
] |
mp-8654
|
mp-8654
|
PrSiRu
|
# generated using pymatgen
data_PrSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23497800
_cell_length_b 4.23497800
_cell_length_c 7.08094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiRu
_chemical_formula_sum 'Pr2 Si2 Ru2'
_cell_volume 126.99696852
_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
Pr Pr0 1 0.50000000 0.00000000 0.67991300 1
Pr Pr1 1 0.00000000 0.50000000 0.32008700 1
Si Si2 1 0.50000000 0.00000000 0.16986600 1
Si Si3 1 0.00000000 0.50000000 0.83013400 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23497800
_cell_length_b 4.23497800
_cell_length_c 7.08094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiRu
_chemical_formula_sum 'Pr2 Si2 Ru2'
_cell_volume 126.99696852
_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
Pr Pr0 1 0.50000000 0.00000000 0.67991300 1.0
Pr Pr1 1 0.00000000 0.50000000 0.32008700 1.0
Si Si2 1 0.50000000 0.00000000 0.16986600 1.0
Si Si3 1 0.00000000 0.50000000 0.83013400 1.0
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.117489,
0,
4.814424518046001
],
[
-1.296588063039865e-16,
2.117489,
2.266517481954
],
[
2.117489,
0,
1.2028112937720001
],
[
-1.296588063039865e-16,
2.117489,
5.878130706228001
],
[
0,
0,
0
],
[
2.117489,
2.117489,
2.59317612607973e-16
]
] |
[
[
4.234978,
0,
2.59317612607973e-16
],
[
-2.59317612607973e-16,
4.234978,
2.59317612607973e-16
],
[
0,
0,
7.080942
]
] |
[
59,
59,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.769046
| 0
| 0
| 129
| 129
|
[
"Pr",
"Si",
"Ru"
] |
mp-1102316
|
mp-1102316
|
TmOs2
|
# generated using pymatgen
data_TmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30898873
_cell_length_b 5.30898873
_cell_length_c 8.71476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98976521
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmOs2
_chemical_formula_sum 'Tm4 Os8'
_cell_volume 212.74278913
_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
Tm Tm0 1 0.66668200 0.33331800 0.56462500 1
Tm Tm1 1 0.33331800 0.66668200 0.43537500 1
Tm Tm2 1 0.33331800 0.66668200 0.06462500 1
Tm Tm3 1 0.66668200 0.33331800 0.93537500 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.17296000 0.34585700 0.75000000 1
Os Os7 1 0.17288700 0.82711300 0.75000000 1
Os Os8 1 0.65414300 0.82704000 0.75000000 1
Os Os9 1 0.82704000 0.65414300 0.25000000 1
Os Os10 1 0.82711300 0.17288700 0.25000000 1
Os Os11 1 0.34585700 0.17296000 0.25000000 1
|
# generated using pymatgen
data_TmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30898873
_cell_length_b 5.30898873
_cell_length_c 8.71476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmOs2
_chemical_formula_sum 'Tm4 Os8'
_cell_volume 212.72085434
_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
Tm Tm0 1 0.66666667 0.33333333 0.56462500 1.0
Tm Tm1 1 0.33333333 0.66666667 0.43537500 1.0
Tm Tm2 1 0.33333333 0.66666667 0.06462500 1.0
Tm Tm3 1 0.66666667 0.33333333 0.93537500 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.17292850 0.34585700 0.75000000 1.0
Os Os7 1 0.17292850 0.82707150 0.75000000 1.0
Os Os8 1 0.65414300 0.82707150 0.75000000 1.0
Os Os9 1 0.82707150 0.65414300 0.25000000 1.0
Os Os10 1 0.82707150 0.17292850 0.25000000 1.0
Os Os11 1 0.34585700 0.17292850 0.25000000 1.0
|
[
[
0.0005475576763571189,
3.0654621397582886,
3.794192118
],
[
2.6547681438381785,
1.5327310698791443,
4.920575882
],
[
2.6547681438381785,
1.5327310698791443,
8.151576118
],
[
0.0005475576763571189,
3.0654621397582886,
0.5631918820000007
],
[
0,
0,
4.357384
],
[
0,
0,
0
],
[
1.3771716281847644,
0.7953034975388903,
2.178692
],
[
3.932348026560724,
0.7949678294345867,
2.178692000000001
],
[
2.6548644033866324,
3.0078759007318587,
2.1786920000000003
],
[
1.2781440733297715,
3.8028897120985423,
6.536076
],
[
-1.2770323250461881,
3.803225380202846,
6.5360759999999996
],
[
0.0004512981279026063,
1.5903173089055738,
6.5360759999999996
]
] |
[
[
5.30898873,
0,
3.250818027451936e-16
],
[
-2.6536730284854646,
4.598193209637433,
3.250818027451936e-16
],
[
0,
0,
8.714768
]
] |
[
69,
69,
69,
69,
76,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.366363
| 0
| 0
| 194
| 194
|
[
"Os",
"Tm"
] |
mp-18787
|
mp-18787
|
Ba2Mn3(SbO)2
|
# generated using pymatgen
data_Ba2Mn3(SbO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27214235
_cell_length_b 11.10398482
_cell_length_c 6.27050737
_cell_angle_alpha 89.99992753
_cell_angle_beta 89.99998486
_cell_angle_gamma 73.60327064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(SbO)2
_chemical_formula_sum 'Ba4 Mn6 Sb4 O4'
_cell_volume 418.95320291
_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 0.41825200 0.16351000 0.00000400 1
Ba Ba1 1 0.91825200 0.16351000 0.49999700 1
Ba Ba2 1 0.08174800 0.83649000 0.49999700 1
Ba Ba3 1 0.58174800 0.83649000 0.00000400 1
Mn Mn4 1 0.50000100 0.99999900 0.49999700 1
Mn Mn5 1 0.00000000 0.50000100 0.24998400 1
Mn Mn6 1 0.50000000 0.50000100 0.75003700 1
Mn Mn7 1 0.00000000 0.00000000 0.00000100 1
Mn Mn8 1 0.49999900 0.50000000 0.25001400 1
Mn Mn9 1 0.00000200 0.50000000 0.74996500 1
Sb Sb10 1 0.33228800 0.33548400 0.50000100 1
Sb Sb11 1 0.83228700 0.33548600 0.99999900 1
Sb Sb12 1 0.16771400 0.66451200 0.99999900 1
Sb Sb13 1 0.66771200 0.66451500 0.50000200 1
O O14 1 0.25000300 0.00000100 0.25000400 1
O O15 1 0.74999600 0.00000000 0.74999600 1
O O16 1 0.74999600 0.00000100 0.25000400 1
O O17 1 0.25000300 0.00000100 0.74999700 1
|
# generated using pymatgen
data_Ba2Mn3(SbO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43449637
_cell_length_b 4.43449637
_cell_length_c 21.30477374
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(SbO)2
_chemical_formula_sum 'Ba4 Mn6 Sb4 O4'
_cell_volume 418.95322169
_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 0.00000000 0.00000000 0.41825150 1.0
Ba Ba1 1 0.50000000 0.50000000 0.08174850 1.0
Ba Ba2 1 0.50000000 0.50000000 0.91825150 1.0
Ba Ba3 1 0.00000000 0.00000000 0.58174850 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.75000000 1.0
Sb Sb10 1 0.50000000 0.50000000 0.33226400 1.0
Sb Sb11 1 0.00000000 0.00000000 0.16773600 1.0
Sb Sb12 1 0.00000000 0.00000000 0.83226400 1.0
Sb Sb13 1 0.50000000 0.50000000 0.66773600 1.0
O O14 1 0.50000000 0.00000000 0.50000000 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
6.270481949339184,
3.5004096452995532,
0.785595163098747
],
[
3.1352724489353827,
0.4918822027474921,
1.670870297307052
],
[
3.1352719620196203,
5.525172682356631,
7.662564254117716
],
[
6.270482044507623,
2.5166452398045696,
8.547831457247831
],
[
3.1352722054780835,
3.0085214254971757,
10.218700352269902
],
[
4.702980855614158,
3.996030512810775e-17,
5.551997565466002
],
[
1.567394542683956,
3.0085274425520616,
4.666730362811759
],
[
6.270501099487614,
0,
-0.000007931181295763962
],
[
4.702792449350376,
3.008533459606946,
4.66671352250757
],
[
1.567845728173659,
6.017042850994352,
3.7814516306713575
],
[
3.1352470258255156,
4.017659751442645,
2.542992912617287
],
[
0.000006172884282556648,
1.0091383259454678,
3.428288484292551
],
[
0.000005786046838780744,
5.007910542103771,
5.905133560925866
],
[
3.1352409505631575,
1.999395133661479,
6.790430534894041
],
[
4.702855008905353,
4.512773112663437,
-1.3278962857521786
],
[
1.5676517790048468,
1.5042877894955713,
-0.4426446493329859
],
[
4.70285529994338,
1.504287789495572,
-0.44263751087933
],
[
1.5676452174594513,
4.512773112663437,
-1.3278923202130835
]
] |
[
[
6.270507369994984,
0,
-0.000007931189226953189
],
[
-5.820842010974024e-7,
6.017054885104123,
-1.7705423373384201
],
[
0,
0,
11.103984820000003
]
] |
[
56,
56,
56,
56,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.375204
| 0
| 0.016116
| 139
| 139
|
[
"Ba",
"Mn",
"O",
"Sb"
] |
mp-754364
|
mp-754364
|
Y2CuO4
|
# generated using pymatgen
data_Y2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49422028
_cell_length_b 6.49422028
_cell_length_c 6.49422028
_cell_angle_alpha 145.19775843
_cell_angle_beta 145.19775843
_cell_angle_gamma 50.03991717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuO4
_chemical_formula_sum 'Y2 Cu1 O4'
_cell_volume 88.78942793
_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 0.34810800 0.34810800 0.00000000 1
Y Y1 1 0.65189200 0.65189200 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
O O5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88431600
_cell_length_b 3.88431600
_cell_length_c 11.76961200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuO4
_chemical_formula_sum 'Y4 Cu2 O8'
_cell_volume 177.57885586
_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 0.65189200 1.0
Y Y1 1 0.50000000 0.50000000 0.84810800 1.0
Y Y2 1 0.50000000 0.50000000 0.15189200 1.0
Y Y3 1 0.00000000 0.00000000 0.34810800 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.75000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.00000000 0.50000000 0.25000000 1.0
O O12 1 0.50000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.1635464427913704,
1.2840401037823517,
3.7126267101182857
],
[
2.1789404945710875,
2.404585563488587,
0.45831069117109996
],
[
0,
0,
0
],
[
1.4892128105835278,
3.6886256672709394,
4.751758120886022
],
[
2.6888958611195446,
0.9221564168177346,
2.08546870072571
],
[
3.524517595460159,
1.8443128336354697,
4.751758121048057
],
[
0.6535910762429133,
2.7664692504532047,
2.085468700563675
]
] |
[
[
3.7065482535578598,
0,
-1.1616414391932732
],
[
-0.364061316195402,
3.6886256672709394,
-1.1616414395173427
],
[
0,
0,
6.494220280000001
]
] |
[
39,
39,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.054598
| 0
| 0.051143
| 139
| 139
|
[
"Y",
"Cu",
"O"
] |
mp-8717
|
mp-8717
|
Rb2MnSe2
|
# generated using pymatgen
data_Rb2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55043202
_cell_length_b 8.55043202
_cell_length_c 8.55043202
_cell_angle_alpha 133.84243693
_cell_angle_beta 128.89741900
_cell_angle_gamma 71.30044913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnSe2
_chemical_formula_sum 'Rb4 Mn2 Se4'
_cell_volume 343.53924876
_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 0.81367500 0.64627500 0.16740000 1
Rb Rb1 1 0.18632500 0.35372500 0.83260000 1
Rb Rb2 1 0.52112500 0.85372500 0.66740000 1
Rb Rb3 1 0.47887500 0.14627500 0.33260000 1
Mn Mn4 1 0.00000000 0.75000000 0.75000000 1
Mn Mn5 1 0.00000000 0.25000000 0.25000000 1
Se Se6 1 0.28639200 0.60088500 0.68550700 1
Se Se7 1 0.08462200 0.89911500 0.18550700 1
Se Se8 1 0.91537800 0.10088500 0.81449300 1
Se Se9 1 0.71360800 0.39911500 0.31449300 1
|
# generated using pymatgen
data_Rb2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70347800
_cell_length_b 7.37592600
_cell_length_c 13.89599400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnSe2
_chemical_formula_sum 'Rb8 Mn4 Se8'
_cell_volume 687.07849767
_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 0.16740000 0.64627500 1.0
Rb Rb1 1 0.00000000 0.33260000 0.85372500 1.0
Rb Rb2 1 0.50000000 0.66740000 0.85372500 1.0
Rb Rb3 1 0.00000000 0.83260000 0.64627500 1.0
Rb Rb4 1 0.00000000 0.66740000 0.14627500 1.0
Rb Rb5 1 0.50000000 0.83260000 0.35372500 1.0
Rb Rb6 1 0.00000000 0.16740000 0.35372500 1.0
Rb Rb7 1 0.50000000 0.33260000 0.14627500 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.68550700 0.60088500 1.0
Se Se13 1 0.50000000 0.18550700 0.89911500 1.0
Se Se14 1 0.00000000 0.31449300 0.60088500 1.0
Se Se15 1 0.00000000 0.81449300 0.89911500 1.0
Se Se16 1 0.00000000 0.18550700 0.10088500 1.0
Se Se17 1 0.00000000 0.68550700 0.39911500 1.0
Se Se18 1 0.50000000 0.81449300 0.10088500 1.0
Se Se19 1 0.50000000 0.31449300 0.39911500 1.0
|
[
[
1.9288354539197445,
1.2139117728652944,
4.526736001738551
],
[
2.882561562792975,
5.301111830329632,
-1.7854199079576438
],
[
0.252921285625159,
3.1198819279799705,
0.5935746829200059
],
[
4.558475731087561,
3.3951416752149557,
2.1477414108609034
],
[
3.2696528339457727,
6.515023603194926,
3.398250989028332
],
[
1.5417441827669458,
4.184574002174659e-17,
-0.6569348952474238
],
[
1.4939803892186294,
4.649172963428725,
3.506185457491439
],
[
-0.6187124002531357,
5.963709275845365,
-1.4520407550961392
],
[
5.430109416965856,
0.5513143273495609,
4.193356848877047
],
[
3.3174166274940897,
1.8658506397662018,
-0.7648693637105299
]
] |
[
[
6.166976731067783,
0,
-2.6277395809896955
],
[
-1.3555797143550643,
6.515023603194926,
-3.1813763452293946
],
[
0,
0,
8.550432019999999
]
] |
[
37,
37,
37,
37,
25,
25,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.114751
| 0
| 0
| 72
| 72
|
[
"Mn",
"Rb",
"Se"
] |
mp-862375
|
mp-862375
|
Sc2TcHg
|
# generated using pymatgen
data_Sc2TcHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76303309
_cell_length_b 4.76303309
_cell_length_c 4.76303309
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcHg
_chemical_formula_sum 'Sc2 Tc1 Hg1'
_cell_volume 76.40746644
_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
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2TcHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73594599
_cell_length_b 6.73594599
_cell_length_c 6.73594599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcHg
_chemical_formula_sum 'Sc8 Tc4 Hg4'
_cell_volume 305.62986495
_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
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 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
|
[
[
4.1249076550058925,
2.9167501746229676,
7.144549635
],
[
1.3749692183352975,
0.9722500582076554,
2.3815165449999998
],
[
0,
0,
0
],
[
2.749938436670594,
1.9445001164153117,
4.763033089999999
]
] |
[
[
4.124907655005893,
0,
2.3815165449999998
],
[
1.374969218335297,
3.8890002328306235,
2.3815165449999998
],
[
0,
0,
4.76303309
]
] |
[
21,
21,
43,
80
] |
[
1,
1,
1
] | -0.270225
| 0
| 0.06126
| 225
| 225
|
[
"Sc",
"Tc",
"Hg"
] |
mp-1224716
|
mp-1224716
|
Fe2CoSe4
|
# generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31369816
_cell_length_b 6.31369816
_cell_length_c 6.18427177
_cell_angle_alpha 62.08249247
_cell_angle_beta 62.08249247
_cell_angle_gamma 32.61951754
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe2 Co1 Se4'
_cell_volume 116.00449280
_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
Fe Fe0 1 0.49955800 0.49955800 0.50326500 1
Fe Fe1 1 0.75885900 0.75885900 0.21829700 1
Co Co2 1 0.23961500 0.23961500 0.78301300 1
Se Se3 1 0.62096000 0.62096000 0.04481900 1
Se Se4 1 0.37840600 0.37840600 0.95399500 1
Se Se5 1 0.13745300 0.13745300 0.52493000 1
Se Se6 1 0.86515000 0.86515000 0.47168100 1
|
# generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.11923800
_cell_length_b 3.54615400
_cell_length_c 6.18427177
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.19814567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe4 Co2 Se8'
_cell_volume 232.00898561
_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
Fe Fe0 1 0.49955800 0.00000000 0.49673500 1.0
Fe Fe1 1 0.25885900 0.50000000 0.78170300 1.0
Fe Fe2 1 0.99955800 0.50000000 0.49673500 1.0
Fe Fe3 1 0.75885900 0.00000000 0.78170300 1.0
Co Co4 1 0.23961500 0.00000000 0.21698700 1.0
Co Co5 1 0.73961500 0.50000000 0.21698700 1.0
Se Se6 1 0.12096000 0.50000000 0.95518100 1.0
Se Se7 1 0.37840600 0.00000000 0.04600500 1.0
Se Se8 1 0.13745300 0.00000000 0.47507000 1.0
Se Se9 1 0.36515000 0.50000000 0.52831900 1.0
Se Se10 1 0.62096000 0.00000000 0.95518100 1.0
Se Se11 1 0.87840600 0.50000000 0.04600500 1.0
Se Se12 1 0.63745300 0.50000000 0.47507000 1.0
Se Se13 1 0.86515000 0.00000000 0.52831900 1.0
|
[
[
1.2768462559462128,
2.7168685544090363,
-1.9499836504912669
],
[
0.6357627082281304,
1.1784730804284616,
2.172765077690393
],
[
1.9245373656893896,
4.227083936680443,
0.26354760286362033
],
[
1.2520707867992045,
0.24195469929372926,
4.27904255022373
],
[
1.3073081015492285,
5.150127699250791,
-1.8458780880359098
],
[
2.4908964527666027,
2.8338267319720942,
2.1991207812017497
],
[
0.059331926072949084,
2.546362804113556,
0.20277115234187845
]
] |
[
[
3.403447805743444,
0,
-0.9958670711849827
],
[
-0.8472315198864371,
5.398485001756604,
-2.895475049579747
],
[
0,
0,
6.31369816
]
] |
[
26,
26,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.506116
| 0
| 0.078421
| 8
| 8
|
[
"Co",
"Fe",
"Se"
] |
mp-1185992
|
mp-1185992
|
MnCuPt2
|
# generated using pymatgen
data_MnCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26969318
_cell_length_b 4.26969318
_cell_length_c 4.26969318
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPt2
_chemical_formula_sum 'Mn1 Cu1 Pt2'
_cell_volume 55.03956653
_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
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MnCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03825800
_cell_length_b 6.03825800
_cell_length_c 6.03825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPt2
_chemical_formula_sum 'Mn4 Cu4 Pt8'
_cell_volume 220.15826639
_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.465108506830109,
1.7430949415402153,
4.269693179999999
],
[
3.6976627602451635,
2.6146424123103227,
6.4045397699999995
],
[
1.2325542534150529,
0.871547470770108,
2.134846589999999
]
] |
[
[
3.697662760245164,
0,
2.1348465899999995
],
[
1.232554253415054,
3.4861898830804305,
2.1348465899999995
],
[
0,
0,
4.26969318
]
] |
[
25,
29,
78,
78
] |
[
1,
1,
1
] | -0.260655
| 0
| 0.019042
| 225
| 225
|
[
"Cu",
"Mn",
"Pt"
] |
mp-1112789
|
mp-1112789
|
Cs2KBiBr6
|
# generated using pymatgen
data_Cs2KBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54400094
_cell_length_b 8.54400094
_cell_length_c 8.54400094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KBiBr6
_chemical_formula_sum 'Cs2 K1 Bi1 Br6'
_cell_volume 441.03074293
_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76251800 0.23748200 0.23748200 1
Br Br5 1 0.23748200 0.23748200 0.76251800 1
Br Br6 1 0.23748200 0.76251800 0.76251800 1
Br Br7 1 0.23748200 0.76251800 0.23748200 1
Br Br8 1 0.76251800 0.23748200 0.76251800 1
Br Br9 1 0.76251800 0.76251800 0.23748200 1
|
# generated using pymatgen
data_Cs2KBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08304201
_cell_length_b 12.08304201
_cell_length_c 12.08304201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KBiBr6
_chemical_formula_sum 'Cs8 K4 Bi4 Br24'
_cell_volume 1764.12297446
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23748200 0.00000000 1.0
Br Br17 1 0.73748200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76251800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73748200 1.0
Br Br20 1 0.00000000 0.50000000 0.26251800 1.0
Br Br21 1 0.76251800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73748200 0.50000000 1.0
Br Br23 1 0.73748200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26251800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23748200 1.0
Br Br26 1 0.00000000 0.00000000 0.76251800 1.0
Br Br27 1 0.76251800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23748200 0.50000000 1.0
Br Br29 1 0.23748200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76251800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23748200 1.0
Br Br32 1 0.50000000 0.50000000 0.76251800 1.0
Br Br33 1 0.26251800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73748200 0.00000000 1.0
Br Br35 1 0.23748200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26251800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73748200 1.0
Br Br38 1 0.50000000 0.00000000 0.26251800 1.0
Br Br39 1 0.26251800 0.50000000 0.00000000 1.0
|
[
[
2.466440621332708,
1.7440368887383193,
4.27200047
],
[
7.399321863998123,
5.232110666214958,
12.816001410000002
],
[
4.932881242665414,
3.48807377747664,
8.54400094
],
[
0,
0,
0
],
[
3.637911124603374,
5.319438081307863,
6.30104690123308
],
[
2.3429410065413365,
1.6567094736454147,
8.54400094
],
[
6.227851360727455,
1.656709473645414,
10.786954978766921
],
[
3.637911124603374,
5.319438081307863,
10.78695497876692
],
[
6.227851360727455,
1.656709473645414,
6.3010469012330805
],
[
7.522821478789494,
5.319438081307863,
8.544000940000002
]
] |
[
[
7.399321863998123,
0,
4.272000470000001
],
[
2.466440621332708,
6.976147554953277,
4.272000470000001
],
[
0,
0,
8.54400094
]
] |
[
55,
55,
19,
83,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.720742
| 3.5292
| 0.014955
| 225
| 225
|
[
"Bi",
"Br",
"Cs",
"K"
] |
mp-1178506
|
mp-1178506
|
BaSrI4
|
# generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80709100
_cell_length_b 5.80709100
_cell_length_c 8.25102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba1 Sr1 I4'
_cell_volume 278.24369006
_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 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.00000000 0.50000000 0.25794500 1
I I3 1 0.50000000 0.00000000 0.25794500 1
I I4 1 0.00000000 0.50000000 0.74205500 1
I I5 1 0.50000000 0.00000000 0.74205500 1
|
# generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80709100
_cell_length_b 5.80709100
_cell_length_c 8.25102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba1 Sr1 I4'
_cell_volume 278.24369006
_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 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
I I2 1 0.00000000 0.50000000 0.25794500 1.0
I I3 1 0.50000000 0.00000000 0.25794500 1.0
I I4 1 0.00000000 0.50000000 0.74205500 1.0
I I5 1 0.50000000 0.00000000 0.74205500 1.0
|
[
[
2.9035455,
2.9035455,
3.555817702753701e-16
],
[
0,
0,
4.125514
],
[
-1.7779088513768506e-16,
2.9035455,
2.12831141746
],
[
2.9035455,
0,
2.12831141746
],
[
-1.7779088513768506e-16,
2.9035455,
6.12271658254
],
[
2.9035455,
0,
6.12271658254
]
] |
[
[
5.807091,
0,
3.555817702753701e-16
],
[
-3.555817702753701e-16,
5.807091,
3.555817702753701e-16
],
[
0,
0,
8.251028
]
] |
[
56,
38,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.983457
| 3.2016
| 0.022984
| 123
| 123
|
[
"Ba",
"I",
"Sr"
] |
mp-571223
|
mp-571223
|
Tb3(CuSn)4
|
# generated using pymatgen
data_Tb3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45984065
_cell_length_b 8.45984065
_cell_length_c 8.45984065
_cell_angle_alpha 149.30091371
_cell_angle_beta 131.39258221
_cell_angle_gamma 58.59560123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSn)4
_chemical_formula_sum 'Tb3 Cu4 Sn4'
_cell_volume 230.10155229
_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
Tb Tb0 1 0.36850000 0.86850000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.63150000 0.13150000 0.50000000 1
Cu Cu3 1 0.98227000 0.67034600 0.31192400 1
Cu Cu4 1 0.64157900 0.32965400 0.31192400 1
Cu Cu5 1 0.35842100 0.67034600 0.68807600 1
Cu Cu6 1 0.01773000 0.32965400 0.68807600 1
Sn Sn7 1 0.70292300 0.50000000 0.20292300 1
Sn Sn8 1 0.29707700 0.50000000 0.79707700 1
Sn Sn9 1 0.78384300 0.78384300 0.00000000 1
Sn Sn10 1 0.21615700 0.21615700 0.00000000 1
|
# generated using pymatgen
data_Tb3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47875800
_cell_length_b 6.96369000
_cell_length_c 14.75545200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSn)4
_chemical_formula_sum 'Tb6 Cu8 Sn8'
_cell_volume 460.20310439
_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 0.00000000 0.50000000 0.13150000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.36850000 1.0
Tb Tb3 1 0.50000000 0.00000000 0.63150000 1.0
Tb Tb4 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.86850000 1.0
Cu Cu6 1 0.00000000 0.31192400 0.32965400 1.0
Cu Cu7 1 0.50000000 0.81192400 0.17034600 1.0
Cu Cu8 1 0.00000000 0.68807600 0.32965400 1.0
Cu Cu9 1 0.50000000 0.18807600 0.17034600 1.0
Cu Cu10 1 0.50000000 0.81192400 0.82965400 1.0
Cu Cu11 1 0.00000000 0.31192400 0.67034600 1.0
Cu Cu12 1 0.50000000 0.18807600 0.82965400 1.0
Cu Cu13 1 0.00000000 0.68807600 0.67034600 1.0
Sn Sn14 1 0.50000000 0.70292300 0.00000000 1.0
Sn Sn15 1 0.50000000 0.29707700 0.00000000 1.0
Sn Sn16 1 0.00000000 0.00000000 0.21615700 1.0
Sn Sn17 1 0.50000000 0.50000000 0.28384300 1.0
Sn Sn18 1 0.00000000 0.20292300 0.50000000 1.0
Sn Sn19 1 0.00000000 0.79707700 0.50000000 1.0
Sn Sn20 1 0.50000000 0.50000000 0.71615700 1.0
Sn Sn21 1 0.00000000 0.00000000 0.78384300 1.0
|
[
[
0.07112655857290942,
3.9769299939924627,
0.2591144027199538
],
[
0,
0,
0
],
[
3.461136975420433,
2.320663028956806,
4.149098417359632
],
[
1.4098254553842895,
0.11165632429689065,
5.13600108560567
],
[
2.613235851044015,
2.257189588878499,
1.0601989002212011
],
[
0.9190276829493276,
4.040403434070769,
3.3480139198583836
],
[
2.1224380786090533,
6.185936698652377,
-0.7277882655260823
],
[
1.9257778236536336,
1.8708700424787004,
-1.444222543083233
],
[
1.6064857103397088,
4.426722980470568,
-2.6074052868371806
],
[
0.7635234887173991,
1.361268815061645,
2.7815198339319935
],
[
2.768740045275943,
4.936324207887623,
1.6266929861475923
]
] |
[
[
4.318995726287772,
0,
-1.1855585727293918
],
[
-0.7867321922944303,
6.297593022949267,
-2.866069257191023
],
[
0,
0,
8.45984065
]
] |
[
65,
65,
65,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.518076
| 0
| 0
| 71
| 71
|
[
"Cu",
"Sn",
"Tb"
] |
mp-849465
|
mp-849465
|
Mn6OF11
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97088165
_cell_length_b 10.97088165
_cell_length_c 3.29100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.40897914
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 241.63314940
_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 0.00105900 0.99894100 0.00000000 1
Mn Mn1 1 0.17106500 0.82893500 0.50000000 1
Mn Mn2 1 0.49355100 0.50644900 0.50000000 1
Mn Mn3 1 0.34323300 0.65676700 0.00000000 1
Mn Mn4 1 0.66245700 0.33754300 0.00000000 1
Mn Mn5 1 0.83188000 0.16812000 0.50000000 1
O O6 1 0.40057100 0.59942900 0.50000000 1
F F7 1 0.06729400 0.93270600 0.50000000 1
F F8 1 0.69423900 0.69391800 0.00000000 1
F F9 1 0.97112100 0.63706100 0.00000000 1
F F10 1 0.30608200 0.30576100 0.00000000 1
F F11 1 0.63736500 0.97507300 0.00000000 1
F F12 1 0.27447900 0.72552100 0.50000000 1
F F13 1 0.59415800 0.40584200 0.50000000 1
F F14 1 0.72775500 0.27224500 0.50000000 1
F F15 1 0.02492700 0.36263500 0.00000000 1
F F16 1 0.36293900 0.02887900 0.00000000 1
F F17 1 0.93543500 0.06456500 0.50000000 1
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06945000
_cell_length_b 20.77170800
_cell_length_c 3.29100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 483.26629898
_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
Mn Mn0 1 0.50000000 0.49894100 0.00000000 1.0
Mn Mn1 1 0.50000000 0.32893500 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00644900 0.50000000 1.0
Mn Mn3 1 0.50000000 0.15676700 0.00000000 1.0
Mn Mn4 1 0.00000000 0.33754300 0.00000000 1.0
Mn Mn5 1 0.00000000 0.16812000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.99894100 0.00000000 1.0
Mn Mn7 1 0.00000000 0.82893500 0.50000000 1.0
Mn Mn8 1 0.00000000 0.50644900 0.50000000 1.0
Mn Mn9 1 0.00000000 0.65676700 0.00000000 1.0
Mn Mn10 1 0.50000000 0.83754300 0.00000000 1.0
Mn Mn11 1 0.50000000 0.66812000 0.50000000 1.0
O O12 1 0.50000000 0.09942900 0.50000000 1.0
O O13 1 0.00000000 0.59942900 0.50000000 1.0
F F14 1 0.50000000 0.43270600 0.50000000 1.0
F F15 1 0.80592150 0.49983950 0.00000000 1.0
F F16 1 0.69590900 0.33297000 0.00000000 1.0
F F17 1 0.19407850 0.49983950 0.00000000 1.0
F F18 1 0.19378100 0.16885400 0.00000000 1.0
F F19 1 0.50000000 0.22552100 0.50000000 1.0
F F20 1 0.00000000 0.40584200 0.50000000 1.0
F F21 1 0.00000000 0.27224500 0.50000000 1.0
F F22 1 0.80621900 0.16885400 0.00000000 1.0
F F23 1 0.30409100 0.33297000 0.00000000 1.0
F F24 1 0.00000000 0.06456500 0.50000000 1.0
F F25 1 0.00000000 0.93270600 0.50000000 1.0
F F26 1 0.30592150 0.99983950 0.00000000 1.0
F F27 1 0.19590900 0.83297000 0.00000000 1.0
F F28 1 0.69407850 0.99983950 0.00000000 1.0
F F29 1 0.69378100 0.66885400 0.00000000 1.0
F F30 1 0.00000000 0.72552100 0.50000000 1.0
F F31 1 0.50000000 0.90584200 0.50000000 1.0
F F32 1 0.50000000 0.77224500 0.50000000 1.0
F F33 1 0.30621900 0.66885400 0.00000000 1.0
F F34 1 0.80409100 0.83297000 0.00000000 1.0
F F35 1 0.50000000 0.56456500 0.50000000 1.0
|
[
[
1.075091226492022e-15,
6.685380786771475,
8.672340605162157
],
[
1.6455030000000008,
5.5476210531777275,
5.3293347192178455
],
[
1.6455030000000004,
3.3893937820948645,
-1.012044974055555
],
[
3.2910060000000008,
4.395392203529079,
1.94381516478294
],
[
3.632742252683558e-16,
2.2589957634226687,
6.6374612411285545
],
[
1.6455030000000002,
1.1251377387373436,
3.305919494282307
],
[
1.6455030000000006,
4.011659467009201,
0.8163180676906312
],
[
1.645503000000001,
6.242105161472475,
7.369892486533867
],
[
3.2910060000000003,
2.0462957419347414,
10.270923024508013
],
[
3.291006,
0.19327178656314445,
7.240170741967336
],
[
7.468160318826546e-16,
4.644024086302283,
9.386811296956669
],
[
3.2910060000000003,
2.4269231732513474,
2.8789746613770735
],
[
1.6455030000000008,
4.85552615599843,
3.295797016495323
],
[
1.6455030000000004,
2.716084642901743,
7.980495951692363
],
[
1.6455030000000002,
1.8219909807432078,
5.353438334052384
],
[
1.0494037460563289e-15,
6.525644957910049,
1.4840143278056315
],
[
3.2910060000000008,
4.263510426943555,
5.854904371180176
],
[
1.645503,
0.43209920355446507,
1.2696091610060485
]
] |
[
[
3.291006,
0,
2.015159981937367e-16
],
[
1.0762309550734447e-15,
6.692468110500495,
-2.2777168196151147
],
[
0,
0,
10.97088165
]
] |
[
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.841438
| 0.0797
| 0.030012
| 38
| 38
|
[
"F",
"Mn",
"O"
] |
mp-867134
|
mp-867134
|
SmCl2
|
# generated using pymatgen
data_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06326200
_cell_length_b 7.06326200
_cell_length_c 3.55294200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCl2
_chemical_formula_sum 'Sm2 Cl4'
_cell_volume 177.25510420
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.28065400 0.28065400 0.00000000 1
Cl Cl3 1 0.71934600 0.71934600 0.00000000 1
Cl Cl4 1 0.21934600 0.78065400 0.50000000 1
Cl Cl5 1 0.78065400 0.21934600 0.50000000 1
|
# generated using pymatgen
data_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06326200
_cell_length_b 7.06326200
_cell_length_c 3.55294200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCl2
_chemical_formula_sum 'Sm2 Cl4'
_cell_volume 177.25510420
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.28065400 0.28065400 0.00000000 1.0
Cl Cl3 1 0.71934600 0.71934600 0.00000000 1.0
Cl Cl4 1 0.78065400 0.21934600 0.50000000 1.0
Cl Cl5 1 0.21934600 0.78065400 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7764709999999997,
3.531631,
3.5316310000000004
],
[
3.552942,
1.9823327333479996,
1.9823327333480005
],
[
3.5529419999999994,
5.080929266652,
5.080929266652001
],
[
1.776471,
1.549298266652,
5.513963733348
],
[
1.7764709999999995,
5.513963733348,
1.5492982666520005
]
] |
[
[
3.552942,
0,
2.1755495239280975e-16
],
[
-4.325000599919566e-16,
7.063262,
4.325000599919566e-16
],
[
0,
0,
7.063262
]
] |
[
62,
62,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.335131
| 0
| 0.029553
| 136
| 136
|
[
"Sm",
"Cl"
] |
mp-8203
|
mp-8203
|
Zr(PS3)2
|
# generated using pymatgen
data_Zr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91042000
_cell_length_b 6.91042000
_cell_length_c 9.53067300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(PS3)2
_chemical_formula_sum 'Zr2 P4 S12'
_cell_volume 455.12684899
_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 0.00000000 0.00000000 0.75000000 1
Zr Zr1 1 0.00000000 0.00000000 0.25000000 1
P P2 1 0.65699100 0.05493400 0.00000000 1
P P3 1 0.34300900 0.94506600 0.00000000 1
P P4 1 0.05493400 0.34300900 0.50000000 1
P P5 1 0.94506600 0.65699100 0.50000000 1
S S6 1 0.20326700 0.30567200 0.68088100 1
S S7 1 0.69432800 0.20326700 0.18088100 1
S S8 1 0.15846500 0.17688600 0.00000000 1
S S9 1 0.82311400 0.15846500 0.50000000 1
S S10 1 0.17688600 0.84153500 0.50000000 1
S S11 1 0.84153500 0.82311400 0.00000000 1
S S12 1 0.20326700 0.30567200 0.31911900 1
S S13 1 0.69432800 0.20326700 0.81911900 1
S S14 1 0.30567200 0.79673300 0.81911900 1
S S15 1 0.79673300 0.69432800 0.31911900 1
S S16 1 0.79673300 0.69432800 0.68088100 1
S S17 1 0.30567200 0.79673300 0.18088100 1
|
# generated using pymatgen
data_Zr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91042000
_cell_length_b 6.91042000
_cell_length_c 9.53067300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(PS3)2
_chemical_formula_sum 'Zr2 P4 S12'
_cell_volume 455.12684899
_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 0.00000000 0.00000000 0.75000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.25000000 1.0
P P2 1 0.65699100 0.05493400 0.00000000 1.0
P P3 1 0.34300900 0.94506600 0.00000000 1.0
P P4 1 0.05493400 0.34300900 0.50000000 1.0
P P5 1 0.94506600 0.65699100 0.50000000 1.0
S S6 1 0.20326700 0.30567200 0.68088100 1.0
S S7 1 0.69432800 0.20326700 0.18088100 1.0
S S8 1 0.15846500 0.17688600 0.00000000 1.0
S S9 1 0.82311400 0.15846500 0.50000000 1.0
S S10 1 0.17688600 0.84153500 0.50000000 1.0
S S11 1 0.84153500 0.82311400 0.00000000 1.0
S S12 1 0.20326700 0.30567200 0.31911900 1.0
S S13 1 0.69432800 0.20326700 0.81911900 1.0
S S14 1 0.30567200 0.79673300 0.81911900 1.0
S S15 1 0.79673300 0.69432800 0.31911900 1.0
S S16 1 0.79673300 0.69432800 0.68088100 1.0
S S17 1 0.30567200 0.79673300 0.18088100 1.0
|
[
[
0,
0,
7.14800475
],
[
0,
0,
2.38266825
],
[
4.54008374622,
0.37961701228,
3.0124478933299155e-16
],
[
2.3703362537799997,
6.53080298772,
5.450375840433938e-16
],
[
0.37961701227999983,
2.37033625378,
4.7653365
],
[
6.53080298772,
4.54008374622,
4.765336500000001
],
[
1.40466034214,
2.11232190224,
6.489254162913
],
[
4.79809809776,
1.4046603421400001,
1.7239176629130002
],
[
1.0950597053,
1.22235655212,
1.419008200970721e-16
],
[
5.68806344788,
1.0950597053,
4.7653365
],
[
1.2223565521199995,
5.8153602947000005,
4.7653365
],
[
5.8153602947000005,
5.68806344788,
7.043815532793132e-16
],
[
1.40466034214,
2.11232190224,
3.0414188370870003
],
[
4.79809809776,
1.4046603421400001,
7.806755337087001
],
[
2.1123219022399997,
5.5057596578600005,
7.806755337087001
],
[
5.5057596578600005,
4.79809809776,
3.0414188370870003
],
[
5.5057596578600005,
4.79809809776,
6.489254162913
],
[
2.1123219022399997,
5.5057596578600005,
1.7239176629130004
]
] |
[
[
6.91042,
0,
4.2314118668819265e-16
],
[
-4.2314118668819265e-16,
6.91042,
4.2314118668819265e-16
],
[
0,
0,
9.530673
]
] |
[
40,
40,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.995433
| 1.5351
| 0
| 84
| 84
|
[
"P",
"S",
"Zr"
] |
mp-977561
|
mp-977561
|
LiTaIr2
|
# generated using pymatgen
data_LiTaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36059883
_cell_length_b 4.36059883
_cell_length_c 4.36059883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaIr2
_chemical_formula_sum 'Li1 Ta1 Ir2'
_cell_volume 58.63047367
_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 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiTaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16681801
_cell_length_b 6.16681801
_cell_length_c 6.16681801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaIr2
_chemical_formula_sum 'Li4 Ta4 Ir8'
_cell_volume 234.52189529
_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 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.517592908328467,
1.7802070177462204,
4.360598829999999
],
[
0,
0,
0
],
[
3.7763893624927003,
2.6703105266193314,
6.540898244999998
],
[
1.258796454164233,
0.8901035088731092,
2.1802994149999995
]
] |
[
[
3.7763893624927007,
0,
2.1802994149999995
],
[
1.258796454164233,
3.560414035492443,
2.1802994149999995
],
[
0,
0,
4.36059883
]
] |
[
3,
73,
77,
77
] |
[
1,
1,
1
] | -0.61065
| 0
| 0
| 225
| 225
|
[
"Li",
"Ta",
"Ir"
] |
mp-776754
|
mp-776754
|
Li2Fe3F8
|
# generated using pymatgen
data_Li2Fe3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34810700
_cell_length_b 5.69076153
_cell_length_c 5.92736129
_cell_angle_alpha 106.62528809
_cell_angle_beta 89.84855757
_cell_angle_gamma 117.33187369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3F8
_chemical_formula_sum 'Li2 Fe3 F8'
_cell_volume 151.79344624
_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 0.44709800 0.91033300 0.24372500 1
Li Li1 1 0.55290200 0.08966700 0.75627500 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.23510500 0.46983200 0.63989500 1
Fe Fe4 1 0.76489500 0.53016800 0.36010500 1
F F5 1 0.21820700 0.76599100 0.93851600 1
F F6 1 0.21516700 0.72895900 0.45713100 1
F F7 1 0.31453100 0.23591500 0.31696900 1
F F8 1 0.28176200 0.23426900 0.81482300 1
F F9 1 0.71823800 0.76573100 0.18517700 1
F F10 1 0.68546900 0.76408500 0.68303100 1
F F11 1 0.78483300 0.27104100 0.54286900 1
F F12 1 0.78179300 0.23400900 0.06148400 1
|
# generated using pymatgen
data_Li2Fe3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34810700
_cell_length_b 5.69076153
_cell_length_c 5.92736129
_cell_angle_alpha 106.62528809
_cell_angle_beta 89.84855757
_cell_angle_gamma 117.33187369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3F8
_chemical_formula_sum 'Li2 Fe3 F8'
_cell_volume 151.79344623
_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 0.44709800 0.91033300 0.24372500 1.0
Li Li1 1 0.55290200 0.08966700 0.75627500 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.23510500 0.46983200 0.63989500 1.0
Fe Fe4 1 0.76489500 0.53016800 0.36010500 1.0
F F5 1 0.21820700 0.76599100 0.93851600 1.0
F F6 1 0.21516700 0.72895900 0.45713100 1.0
F F7 1 0.31453100 0.23591500 0.31696900 1.0
F F8 1 0.28176200 0.23426900 0.81482300 1.0
F F9 1 0.71823800 0.76573100 0.18517700 1.0
F F10 1 0.68546900 0.76408500 0.68303100 1.0
F F11 1 0.78483300 0.27104100 0.54286900 1.0
F F12 1 0.78179300 0.23400900 0.06148400 1.0
|
[
[
5.331648399375812,
4.35906492245036,
5.972727133919618
],
[
2.6250234504011996,
0.42936406172395863,
1.5969612995217206
],
[
0,
0,
0
],
[
5.31632203194485,
2.2497571664925884,
2.910261274985653
],
[
2.640349817832162,
2.5386718176817302,
4.659427158455685
],
[
6.179249518486062,
3.6678935060166697,
1.6226690685205059
],
[
6.0989066416303155,
3.4905684038747267,
4.415759679491933
],
[
4.281352735220984,
1.1296622238014844,
4.442375983139271
],
[
4.45231051282563,
1.1217804696935334,
1.4891986731696667
],
[
3.504361336951381,
3.6666485144807854,
6.080489760271673
],
[
3.6753191145560278,
3.6587667603728344,
3.1273124503020675
],
[
1.857765208146695,
1.297860580299591,
3.153928753949405
],
[
1.7774223312909496,
1.1205354781576482,
5.947019364920833
]
] |
[
[
5.348088318157195,
0,
0.01413593433562337
],
[
2.608583531619816,
4.788428984174319,
1.6281912091057156
],
[
0,
0,
5.92736129
]
] |
[
3,
3,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.743101
| 3.2092
| 0.025609
| 2
| 2
|
[
"F",
"Fe",
"Li"
] |
mp-865903
|
mp-865903
|
YbPmPt2
|
# generated using pymatgen
data_YbPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96974586
_cell_length_b 4.96974586
_cell_length_c 4.96974586
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPmPt2
_chemical_formula_sum 'Yb1 Pm1 Pt2'
_cell_volume 86.79356848
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02828200
_cell_length_b 7.02828200
_cell_length_c 7.02828200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPmPt2
_chemical_formula_sum 'Yb4 Pm4 Pt8'
_cell_volume 347.17427344
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.869284110075028,
2.0288902513848615,
4.969745860000001
],
[
4.303926165112542,
3.0433353770772915,
7.4546187900000005
],
[
1.434642055037514,
1.0144451256924303,
2.4848729300000008
]
] |
[
[
4.303926165112542,
0,
2.4848729300000003
],
[
1.434642055037514,
4.057780502769721,
2.4848729300000003
],
[
0,
0,
4.96974586
]
] |
[
70,
61,
78,
78
] |
[
1,
1,
1
] | -1.126832
| 0
| 0
| 225
| 225
|
[
"Yb",
"Pm",
"Pt"
] |
mp-755586
|
mp-755586
|
NaLaO2
|
# generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63970215
_cell_length_b 6.63970215
_cell_length_c 6.63970215
_cell_angle_alpha 137.38929258
_cell_angle_beta 137.38929258
_cell_angle_gamma 61.83962464
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na2 La2 O4'
_cell_volume 132.60452332
_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 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.21721000 0.21721000 0.00000000 1
O O5 1 0.53279000 0.03279000 0.50000000 1
O O6 1 0.96721000 0.46721000 0.50000000 1
O O7 1 0.78279000 0.78279000 0.00000000 1
|
# generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82491600
_cell_length_b 4.82491600
_cell_length_c 11.39223199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na4 La4 O8'
_cell_volume 265.20904620
_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 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.00000000 1.0
La La5 1 0.50000000 0.00000000 0.75000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.00000000 0.00000000 0.78279000 1.0
O O9 1 0.50000000 0.00000000 0.96721000 1.0
O O10 1 0.50000000 0.00000000 0.53279000 1.0
O O11 1 0.50000000 0.50000000 0.71721000 1.0
O O12 1 0.50000000 0.50000000 0.28279000 1.0
O O13 1 0.00000000 0.50000000 0.46721000 1.0
O O14 1 0.00000000 0.50000000 0.03279000 1.0
O O15 1 0.00000000 0.00000000 0.21721000 1.0
|
[
[
1.9057416796635223,
2.221435998535963,
-1.7530767086726577
],
[
0.6110284590848434,
3.3321539978039434,
1.5667743664001035
],
[
0,
0,
0
],
[
3.200454900242201,
1.1107179992679814,
1.566774366254581
],
[
0.8278923004794272,
0.9650362264839929,
2.122847824221424
],
[
2.3725625997627744,
0.1456817727839884,
-0.5560734579668429
],
[
4.028347200721628,
2.075754225751974,
3.6896221904760065
],
[
2.9835910588476167,
3.4778357705879324,
1.010700908433262
]
] |
[
[
4.49516812082088,
0,
-1.7530767088181798
],
[
-0.6836847614938355,
4.442871997071925,
-1.7530767085271353
],
[
0,
0,
6.63970215
]
] |
[
11,
11,
57,
57,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.040621
| 3.2419
| 0
| 141
| 141
|
[
"Na",
"La",
"O"
] |
mp-753600
|
mp-753600
|
Bi3O4F
|
# generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62028897
_cell_length_b 6.62028897
_cell_length_c 11.57310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.22574881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3O4F
_chemical_formula_sum 'Bi6 O8 F2'
_cell_volume 296.52228530
_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
Bi Bi0 1 0.33084700 0.66915300 0.25000000 1
Bi Bi1 1 0.36668200 0.63331800 0.59306500 1
Bi Bi2 1 0.36668200 0.63331800 0.90693500 1
Bi Bi3 1 0.63331800 0.36668200 0.09306500 1
Bi Bi4 1 0.63331800 0.36668200 0.40693500 1
Bi Bi5 1 0.66915300 0.33084700 0.75000000 1
O O6 1 0.46144200 0.53855800 0.75000000 1
O O7 1 0.75317700 0.24682300 0.25000000 1
O O8 1 0.22443800 0.77556200 0.40166900 1
O O9 1 0.22443800 0.77556200 0.09833100 1
O O10 1 0.77556200 0.22443800 0.90166900 1
O O11 1 0.77556200 0.22443800 0.59833100 1
O O12 1 0.24682300 0.75317700 0.75000000 1
O O13 1 0.53855800 0.46144200 0.25000000 1
F F14 1 0.00000000 0.00000000 0.00000000 1
F F15 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06674800
_cell_length_b 12.60057399
_cell_length_c 11.57310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3O4F
_chemical_formula_sum 'Bi12 O16 F4'
_cell_volume 593.04456983
_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
Bi Bi0 1 0.50000000 0.16915300 0.75000000 1.0
Bi Bi1 1 0.50000000 0.13331800 0.09306500 1.0
Bi Bi2 1 0.50000000 0.13331800 0.40693500 1.0
Bi Bi3 1 0.00000000 0.36668200 0.59306500 1.0
Bi Bi4 1 0.00000000 0.36668200 0.90693500 1.0
Bi Bi5 1 0.00000000 0.33084700 0.25000000 1.0
Bi Bi6 1 0.00000000 0.66915300 0.75000000 1.0
Bi Bi7 1 0.00000000 0.63331800 0.09306500 1.0
Bi Bi8 1 0.00000000 0.63331800 0.40693500 1.0
Bi Bi9 1 0.50000000 0.86668200 0.59306500 1.0
Bi Bi10 1 0.50000000 0.86668200 0.90693500 1.0
Bi Bi11 1 0.50000000 0.83084700 0.25000000 1.0
O O12 1 0.50000000 0.03855800 0.25000000 1.0
O O13 1 0.00000000 0.24682300 0.75000000 1.0
O O14 1 0.50000000 0.27556200 0.90166900 1.0
O O15 1 0.50000000 0.27556200 0.59833100 1.0
O O16 1 0.00000000 0.22443800 0.40166900 1.0
O O17 1 0.00000000 0.22443800 0.09833100 1.0
O O18 1 0.50000000 0.25317700 0.25000000 1.0
O O19 1 0.00000000 0.46144200 0.75000000 1.0
O O20 1 0.00000000 0.53855800 0.25000000 1.0
O O21 1 0.50000000 0.74682300 0.75000000 1.0
O O22 1 0.00000000 0.77556200 0.90166900 1.0
O O23 1 0.00000000 0.77556200 0.59833100 1.0
O O24 1 0.50000000 0.72443800 0.40166900 1.0
O O25 1 0.50000000 0.72443800 0.09833100 1.0
O O26 1 0.00000000 0.75317700 0.25000000 1.0
O O27 1 0.50000000 0.96144200 0.75000000 1.0
F F28 1 0.00000000 0.00000000 0.50000000 1.0
F F29 1 0.00000000 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.50000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.0333739987674515,
2.131424892347244,
8.679825750000001
],
[
2.0333739987674515,
1.6798833233696708,
4.709499855435001
],
[
2.0333739987674515,
1.6798833233696708,
1.0770506445650003
],
[
-5.439794777011732e-16,
4.620403672271093,
10.496050355435
],
[
-5.439794777011732e-16,
4.620403672271093,
6.863601144565
],
[
-5.502904807829501e-16,
4.168862103293519,
2.8932752500000016
],
[
2.033373998767452,
0.4858529319558329,
2.8932752500000016
],
[
-2.3548507225025054e-16,
3.1101114742500813,
8.679825750000001
],
[
2.0333739987674515,
3.4722393701855196,
6.924545094431
],
[
2.0333739987674515,
3.4722393701855196,
10.435106405569002
],
[
-1.6771594281972196e-16,
2.8280476254552442,
1.1379945944309997
],
[
-1.6771594281972196e-16,
2.8280476254552442,
4.648555905569001
],
[
2.033373998767452,
3.190175521390683,
2.893275250000002
],
[
-4.503211346607114e-16,
5.8144340636849305,
8.679825750000001
],
[
0,
0,
0
],
[
0,
0,
5.7865505
]
] |
[
[
4.066747997534903,
0,
1.152015948348301e-15
],
[
-2.0333739987674524,
6.300286995640763,
4.053757848270514e-16
],
[
0,
0,
11.573101
]
] |
[
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.786812
| 2.1123
| 0.070251
| 63
| 63
|
[
"Bi",
"F",
"O"
] |
mp-1221654
|
mp-1221654
|
MnFeB
|
# generated using pymatgen
data_MnFeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07415875
_cell_length_b 4.16836820
_cell_length_c 4.14955866
_cell_angle_alpha 75.18250878
_cell_angle_beta 52.57704108
_cell_angle_gamma 52.24045014
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeB
_chemical_formula_sum 'Mn2 Fe2 B2'
_cell_volume 54.15071132
_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
Mn Mn0 1 0.83712200 0.16287800 0.83712200 1
Mn Mn1 1 0.16287800 0.83712200 0.16287800 1
Fe Fe2 1 0.66671900 0.66671900 0.33328100 1
Fe Fe3 1 0.33328100 0.33328100 0.66671900 1
B B4 1 0.25000000 0.25000000 0.25000000 1
B B5 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MnFeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20643400
_cell_length_b 7.15410800
_cell_length_c 7.19771400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeB
_chemical_formula_sum 'Mn8 Fe8 B8'
_cell_volume 216.60284529
_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
Mn Mn0 1 0.50000000 0.66287800 0.00000000 1.0
Mn Mn1 1 0.50000000 0.33712200 0.00000000 1.0
Mn Mn2 1 0.50000000 0.16287800 0.50000000 1.0
Mn Mn3 1 0.50000000 0.83712200 0.50000000 1.0
Mn Mn4 1 0.00000000 0.66287800 0.50000000 1.0
Mn Mn5 1 0.00000000 0.33712200 0.50000000 1.0
Mn Mn6 1 0.00000000 0.16287800 0.00000000 1.0
Mn Mn7 1 0.00000000 0.83712200 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.16666667 1.0
Fe Fe9 1 0.00000000 0.00000000 0.33333333 1.0
Fe Fe10 1 0.50000000 0.50000000 0.66666667 1.0
Fe Fe11 1 0.00000000 0.50000000 0.83333333 1.0
Fe Fe12 1 0.00000000 0.00000000 0.66666667 1.0
Fe Fe13 1 0.50000000 0.00000000 0.83333333 1.0
Fe Fe14 1 0.00000000 0.50000000 0.16666667 1.0
Fe Fe15 1 0.50000000 0.50000000 0.33333333 1.0
B B16 1 0.25000000 0.25000000 0.25000000 1.0
B B17 1 0.25000000 0.75000000 0.25000000 1.0
B B18 1 0.25000000 0.75000000 0.75000000 1.0
B B19 1 0.25000000 0.25000000 0.75000000 1.0
B B20 1 0.75000000 0.25000000 0.75000000 1.0
B B21 1 0.75000000 0.75000000 0.75000000 1.0
B B22 1 0.75000000 0.75000000 0.25000000 1.0
B B23 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
2.9725334171040307,
0.5274563372507458,
-1.0612118546441585
],
[
-1.3286114840193979,
2.7108959095274945,
-1.0612118549232352
],
[
1.0958240486529758,
2.1590709716197423,
-0.025548609798674026
],
[
0.5477640390435993,
1.0794507489260805,
2.0710568110263243
],
[
-0.7728418426496928,
2.42876418508368,
1.022972245112825
],
[
2.416763775734326,
0.8095880616945598,
1.0229722453197814
]
] |
[
[
4.011566584926335,
0,
-1.0612118545767415
],
[
-2.367644651841702,
3.2383522467782404,
-1.0612118549906533
],
[
0,
0,
4.1683682
]
] |
[
25,
25,
26,
26,
5,
5
] |
[
1,
1,
1
] | -0.304749
| 0
| 0.04746
| 69
| 69
|
[
"B",
"Fe",
"Mn"
] |
mp-1245488
|
mp-1245488
|
Mg4TiN4
|
# generated using pymatgen
data_Mg4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46453793
_cell_length_b 5.48269110
_cell_length_c 8.28754787
_cell_angle_alpha 70.64930120
_cell_angle_beta 82.72969854
_cell_angle_gamma 68.92969891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4TiN4
_chemical_formula_sum 'Mg8 Ti2 N8'
_cell_volume 218.60006103
_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 0.72727000 0.61982100 0.20393000 1
Mg Mg1 1 0.27273000 0.38017900 0.79607000 1
Mg Mg2 1 0.75463400 0.24298400 0.99719200 1
Mg Mg3 1 0.24536600 0.75701600 0.00280800 1
Mg Mg4 1 0.73685600 0.47999600 0.57448800 1
Mg Mg5 1 0.26314400 0.52000400 0.42551200 1
Mg Mg6 1 0.25788500 0.93425900 0.58700900 1
Mg Mg7 1 0.74211500 0.06574100 0.41299100 1
Ti Ti8 1 0.72221900 0.83741300 0.76960200 1
Ti Ti9 1 0.27778100 0.16258700 0.23039800 1
N N10 1 0.99290500 0.70028900 0.60826900 1
N N11 1 0.00709500 0.29971100 0.39173100 1
N N12 1 0.84050200 0.84643900 0.97288600 1
N N13 1 0.15949800 0.15356100 0.02711400 1
N N14 1 0.50611500 0.61078600 0.80419700 1
N N15 1 0.49388500 0.38921400 0.19580300 1
N N16 1 0.48991900 0.81164900 0.37900000 1
N N17 1 0.51008100 0.18835100 0.62100000 1
|
# generated using pymatgen
data_Mg4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46453793
_cell_length_b 5.48269110
_cell_length_c 8.28754787
_cell_angle_alpha 70.64930120
_cell_angle_beta 82.72969854
_cell_angle_gamma 68.92969891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4TiN4
_chemical_formula_sum 'Mg8 Ti2 N8'
_cell_volume 218.60006119
_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 0.72727000 0.61982100 0.20393000 1.0
Mg Mg1 1 0.27273000 0.38017900 0.79607000 1.0
Mg Mg2 1 0.75463400 0.24298400 0.99719200 1.0
Mg Mg3 1 0.24536600 0.75701600 0.00280800 1.0
Mg Mg4 1 0.73685600 0.47999600 0.57448800 1.0
Mg Mg5 1 0.26314400 0.52000400 0.42551200 1.0
Mg Mg6 1 0.25788500 0.93425900 0.58700900 1.0
Mg Mg7 1 0.74211500 0.06574100 0.41299100 1.0
Ti Ti8 1 0.72221900 0.83741300 0.76960200 1.0
Ti Ti9 1 0.27778100 0.16258700 0.23039800 1.0
N N10 1 0.99290500 0.70028900 0.60826900 1.0
N N11 1 0.00709500 0.29971100 0.39173100 1.0
N N12 1 0.84050200 0.84643900 0.97288600 1.0
N N13 1 0.15949800 0.15356100 0.02711400 1.0
N N14 1 0.50611500 0.61078600 0.80419700 1.0
N N15 1 0.49388500 0.38921400 0.19580300 1.0
N N16 1 0.48991900 0.81164900 0.37900000 1.0
N N17 1 0.51008100 0.18835100 0.62100000 1.0
|
[
[
1.7948964508549685,
0.8563862129592239,
2.1745689531706542
],
[
5.416207586429881,
4.002570223441686,
8.529332586252686
],
[
2.685371059528885,
3.6919517153318853,
9.78655723037205
],
[
4.525732977755965,
1.1670047210690246,
0.9173443090512886
],
[
3.1125470924174055,
4.594221053920043,
6.631825048151718
],
[
4.098556944867443,
0.26473538248086653,
4.072076491271622
],
[
4.882505397137486,
2.32613793271108,
6.181546172934734
],
[
2.328598640147363,
2.53281850368983,
4.522355366488606
],
[
2.208232630873292,
1.9094969951590113,
7.256439345327945
],
[
5.002871406411557,
2.949459441241899,
3.4474621940953947
],
[
1.2696676745909579,
3.3596865562979175,
6.29575191507534
],
[
5.94143636269389,
1.4992698801029916,
4.408149624347998
],
[
1.1878630956526928,
0.8778919541467329,
8.484051969703856
],
[
6.023240941632156,
3.9810644822541756,
2.219849569719484
],
[
3.723719980329979,
2.8425721175539507,
8.0223015152669
],
[
3.4873840569548693,
2.016384318846958,
2.681600024156439
],
[
4.211108351467426,
3.9326012507575125,
4.915938898791261
],
[
2.9999956858174226,
0.9263551856433969,
5.787962640632078
]
] |
[
[
5.430567421435839,
0,
0.6083685311128433
],
[
1.7805366158490097,
4.85895643640091,
1.8111138580438122
],
[
0,
0,
8.284419150266684
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.138932
| 1.6901
| 0.022118
| 2
| 2
|
[
"Mg",
"N",
"Ti"
] |
mp-1104535
|
mp-1104535
|
Hf2CuSi4
|
# generated using pymatgen
data_Hf2CuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.37530818
_cell_length_b 16.37530818
_cell_length_c 3.66429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 167.08705961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuSi4
_chemical_formula_sum 'Hf4 Cu2 Si8'
_cell_volume 219.57821580
_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
Hf Hf0 1 0.95290200 0.04709800 0.75000000 1
Hf Hf1 1 0.04709800 0.95290200 0.25000000 1
Hf Hf2 1 0.67659600 0.32340400 0.75000000 1
Hf Hf3 1 0.32340400 0.67659600 0.25000000 1
Cu Cu4 1 0.25005400 0.74994600 0.75000000 1
Cu Cu5 1 0.74994600 0.25005400 0.25000000 1
Si Si6 1 0.52436600 0.47563400 0.75000000 1
Si Si7 1 0.47563400 0.52436600 0.25000000 1
Si Si8 1 0.38742600 0.61257400 0.75000000 1
Si Si9 1 0.61257400 0.38742600 0.25000000 1
Si Si10 1 0.11288400 0.88711600 0.75000000 1
Si Si11 1 0.88711600 0.11288400 0.25000000 1
Si Si12 1 0.79790300 0.20209700 0.75000000 1
Si Si13 1 0.20209700 0.79790300 0.25000000 1
|
# generated using pymatgen
data_Hf2CuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68275200
_cell_length_b 32.54289799
_cell_length_c 3.66429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuSi4
_chemical_formula_sum 'Hf8 Cu4 Si16'
_cell_volume 439.15643149
_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
Hf Hf0 1 0.00000000 0.04709800 0.25000000 1.0
Hf Hf1 1 0.50000000 0.45290200 0.75000000 1.0
Hf Hf2 1 0.00000000 0.32340400 0.25000000 1.0
Hf Hf3 1 0.50000000 0.17659600 0.75000000 1.0
Hf Hf4 1 0.50000000 0.54709800 0.25000000 1.0
Hf Hf5 1 0.00000000 0.95290200 0.75000000 1.0
Hf Hf6 1 0.50000000 0.82340400 0.25000000 1.0
Hf Hf7 1 0.00000000 0.67659600 0.75000000 1.0
Cu Cu8 1 0.50000000 0.24994600 0.25000000 1.0
Cu Cu9 1 0.00000000 0.25005400 0.75000000 1.0
Cu Cu10 1 0.00000000 0.74994600 0.25000000 1.0
Cu Cu11 1 0.50000000 0.75005400 0.75000000 1.0
Si Si12 1 0.00000000 0.47563400 0.25000000 1.0
Si Si13 1 0.50000000 0.02436600 0.75000000 1.0
Si Si14 1 0.50000000 0.11257400 0.25000000 1.0
Si Si15 1 0.00000000 0.38742600 0.75000000 1.0
Si Si16 1 0.50000000 0.38711600 0.25000000 1.0
Si Si17 1 0.00000000 0.11288400 0.75000000 1.0
Si Si18 1 0.00000000 0.20209700 0.25000000 1.0
Si Si19 1 0.50000000 0.29790300 0.75000000 1.0
Si Si20 1 0.50000000 0.97563400 0.25000000 1.0
Si Si21 1 0.00000000 0.52436600 0.75000000 1.0
Si Si22 1 0.00000000 0.61257400 0.25000000 1.0
Si Si23 1 0.50000000 0.88742600 0.75000000 1.0
Si Si24 1 0.00000000 0.88711600 0.25000000 1.0
Si Si25 1 0.50000000 0.61288400 0.75000000 1.0
Si Si26 1 0.50000000 0.70209700 0.25000000 1.0
Si Si27 1 0.00000000 0.79790300 0.75000000 1.0
|
[
[
0.9160740000000002,
0.17235015826166286,
1.5229843385706026
],
[
2.7482220000000015,
3.4870442589463573,
14.438204542251583
],
[
0.9160740000000005,
1.183462792102743,
10.45775249545814
],
[
2.748222000000001,
2.475931625105278,
5.503436385364047
],
[
0.916074000000001,
2.7443482056074866,
7.875318444775354
],
[
2.7482220000000006,
0.915046211600534,
8.08587043604683
],
[
0.9160740000000007,
1.7405324042343198,
15.3803374430271
],
[
2.748222000000001,
1.918862012973701,
0.5808514377950857
],
[
0.9160740000000009,
2.2416498757267864,
3.433189170536088
],
[
2.7482220000000006,
1.4177445414812349,
12.527999710286096
],
[
0.9160740000000013,
3.2463073378159106,
12.310915746608334
],
[
2.748222,
0.41308707939210976,
3.6502731342138497
],
[
0.9160740000000004,
0.7395526335344889,
6.53510904650098
],
[
2.7482220000000015,
2.9198417836735318,
9.426079834321206
]
] |
[
[
3.664296,
0,
2.243734183764225e-16
],
[
1.4010242922750654e-15,
3.659394417208021,
-0.41411929917781604
],
[
0,
0,
16.37530818
]
] |
[
72,
72,
72,
72,
29,
29,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.411793
| 0
| 0.065602
| 63
| 63
|
[
"Cu",
"Hf",
"Si"
] |
mp-2773
|
mp-2773
|
BeCo
|
# generated using pymatgen
data_BeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59189900
_cell_length_b 2.59189900
_cell_length_c 2.59189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo
_chemical_formula_sum 'Be1 Co1'
_cell_volume 17.41222307
_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
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59189900
_cell_length_b 2.59189900
_cell_length_c 2.59189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo
_chemical_formula_sum 'Be1 Co1'
_cell_volume 17.41222307
_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
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.2959495,
1.2959495,
1.2959495000000003
]
] |
[
[
2.591899,
0,
1.587080407031613e-16
],
[
-1.587080407031613e-16,
2.591899,
1.587080407031613e-16
],
[
0,
0,
2.591899
]
] |
[
4,
27
] |
[
1,
1,
1
] | -0.305875
| 0
| 0
| 221
| 221
|
[
"Be",
"Co"
] |
mp-1178555
|
mp-1178555
|
Ba2SrI6
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82553734
_cell_length_b 13.82553734
_cell_length_c 9.10261256
_cell_angle_alpha 79.29118606
_cell_angle_beta 79.29118606
_cell_angle_gamma 33.88716321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba4 Sr2 I12'
_cell_volume 951.63156522
_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 0.05784000 0.61106200 0.64133900 1
Ba Ba1 1 0.61106200 0.05784000 0.14133900 1
Ba Ba2 1 0.38893800 0.94216000 0.85866100 1
Ba Ba3 1 0.94216000 0.38893800 0.35866100 1
Sr Sr4 1 0.66576600 0.33423400 0.75000000 1
Sr Sr5 1 0.33423400 0.66576600 0.25000000 1
I I6 1 0.45968300 0.38528800 0.52123300 1
I I7 1 0.38528800 0.45968300 0.02123300 1
I I8 1 0.87592900 0.94502400 0.82622400 1
I I9 1 0.94502400 0.87592900 0.32622400 1
I I10 1 0.28601300 0.26234200 0.90687400 1
I I11 1 0.26234200 0.28601300 0.40687400 1
I I12 1 0.73765800 0.71398700 0.59312600 1
I I13 1 0.71398700 0.73765800 0.09312600 1
I I14 1 0.05497600 0.12407100 0.67377600 1
I I15 1 0.12407100 0.05497600 0.17377600 1
I I16 1 0.61471200 0.54031700 0.97876700 1
I I17 1 0.54031700 0.61471200 0.47876700 1
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.45080200
_cell_length_b 8.05835000
_cell_length_c 9.10261256
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.20089805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba8 Sr4 I24'
_cell_volume 1903.26313078
_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
Ba Ba0 1 0.66554900 0.27661100 0.14133900 1.0
Ba Ba1 1 0.66554900 0.72338900 0.64133900 1.0
Ba Ba2 1 0.83445100 0.77661100 0.35866100 1.0
Ba Ba3 1 0.83445100 0.22338900 0.85866100 1.0
Ba Ba4 1 0.16554900 0.77661100 0.14133900 1.0
Ba Ba5 1 0.16554900 0.22338900 0.64133900 1.0
Ba Ba6 1 0.33445100 0.27661100 0.35866100 1.0
Ba Ba7 1 0.33445100 0.72338900 0.85866100 1.0
Sr Sr8 1 0.00000000 0.33423400 0.25000000 1.0
Sr Sr9 1 0.00000000 0.66576600 0.75000000 1.0
Sr Sr10 1 0.50000000 0.83423400 0.25000000 1.0
Sr Sr11 1 0.50000000 0.16576600 0.75000000 1.0
I I12 1 0.57751450 0.96280250 0.02123300 1.0
I I13 1 0.57751450 0.03719750 0.52123300 1.0
I I14 1 0.58952350 0.53454750 0.32622400 1.0
I I15 1 0.58952350 0.46545250 0.82622400 1.0
I I16 1 0.72582250 0.98816450 0.40687400 1.0
I I17 1 0.72582250 0.01183550 0.90687400 1.0
I I18 1 0.77417750 0.48816450 0.09312600 1.0
I I19 1 0.77417750 0.51183550 0.59312600 1.0
I I20 1 0.91047650 0.03454750 0.17377600 1.0
I I21 1 0.91047650 0.96545250 0.67377600 1.0
I I22 1 0.92248550 0.46280250 0.47876700 1.0
I I23 1 0.92248550 0.53719750 0.97876700 1.0
I I24 1 0.07751450 0.46280250 0.02123300 1.0
I I25 1 0.07751450 0.53719750 0.52123300 1.0
I I26 1 0.08952350 0.03454750 0.32622400 1.0
I I27 1 0.08952350 0.96545250 0.82622400 1.0
I I28 1 0.22582250 0.48816450 0.40687400 1.0
I I29 1 0.22582250 0.51183550 0.90687400 1.0
I I30 1 0.27417750 0.98816450 0.09312600 1.0
I I31 1 0.27417750 0.01183550 0.59312600 1.0
I I32 1 0.41047650 0.53454750 0.17377600 1.0
I I33 1 0.41047650 0.46545250 0.67377600 1.0
I I34 1 0.42248550 0.96280250 0.47876700 1.0
I I35 1 0.42248550 0.03719750 0.97876700 1.0
|
[
[
2.6676675037507684,
5.726661517969832,
2.5794303774166742
],
[
7.189859785408553,
1.2620480156178533,
2.1259329923910992
],
[
0.0033943364288640484,
7.667178989086107,
7.659733019358005
],
[
4.525586618086648,
3.202565486734128,
7.206235634332428
],
[
4.74561819923036,
6.69692025352797,
-2.832084651289199
],
[
2.4476359226070583,
2.2323067511759906,
-1.2077866769616976
],
[
4.469949405548252,
4.654207779342859,
-0.18188523486143912
],
[
4.154121745228151,
0.18959427699087922,
0.838540854944518
],
[
-0.0019681609411241023,
7.377541652734525,
0.9488151929696729
],
[
0.7883046850577674,
2.912928150382546,
1.632263031065475
],
[
5.218964355315713,
8.097683810663899,
2.9779748670135118
],
[
5.294145420917451,
3.6330703083119196,
3.8792784755333427
],
[
1.8991087009199639,
5.296156696392042,
5.906387536215761
],
[
1.9742897665217027,
0.8315431940400612,
6.807691144735591
],
[
6.404949436779649,
6.016298854321416,
8.153402980683634
],
[
7.195222282778542,
1.5516853519694354,
8.83685081877943
],
[
3.039132376609264,
8.739632727713083,
8.947125156804583
],
[
2.723304716289166,
4.275019225361101,
9.967551246610542
]
] |
[
[
7.708554647146084,
0,
-2.34844415436729
],
[
-0.5153005253086672,
8.92922700470396,
-1.6914271738836082
],
[
0,
0,
13.82553734
]
] |
[
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.982057
| 3.8593
| 0.039139
| 15
| 15
|
[
"Ba",
"I",
"Sr"
] |
mp-570823
|
mp-570823
|
Ba(BSe3)2
|
# generated using pymatgen
data_Ba(BSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93254976
_cell_length_b 6.93254976
_cell_length_c 10.64058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.73061337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BSe3)2
_chemical_formula_sum 'Ba2 B4 Se12'
_cell_volume 475.04720488
_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 0.50000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.38671400 0.61328600 0.00000000 1
B B3 1 0.61328600 0.38671400 0.00000000 1
B B4 1 0.11328600 0.88671400 0.50000000 1
B B5 1 0.88671400 0.11328600 0.50000000 1
Se Se6 1 0.47721400 0.89218600 0.09197500 1
Se Se7 1 0.40084900 0.40084900 0.13529100 1
Se Se8 1 0.10781400 0.52278600 0.90802500 1
Se Se9 1 0.39218600 0.97721400 0.40802500 1
Se Se10 1 0.60781400 0.02278600 0.59197500 1
Se Se11 1 0.89218600 0.47721400 0.09197500 1
Se Se12 1 0.02278600 0.60781400 0.59197500 1
Se Se13 1 0.52278600 0.10781400 0.90802500 1
Se Se14 1 0.09915100 0.09915100 0.63529100 1
Se Se15 1 0.59915100 0.59915100 0.86470900 1
Se Se16 1 0.90084900 0.90084900 0.36470900 1
Se Se17 1 0.97721400 0.39218600 0.40802500 1
|
# generated using pymatgen
data_Ba(BSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78026600
_cell_length_b 11.47643000
_cell_length_c 10.64058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BSe3)2
_chemical_formula_sum 'Ba4 B8 Se24'
_cell_volume 950.09441041
_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
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.50000000 0.88671400 0.00000000 1.0
B B5 1 0.50000000 0.11328600 0.00000000 1.0
B B6 1 0.50000000 0.61328600 0.50000000 1.0
B B7 1 0.50000000 0.38671400 0.50000000 1.0
B B8 1 0.00000000 0.38671400 0.00000000 1.0
B B9 1 0.00000000 0.61328600 0.00000000 1.0
B B10 1 0.00000000 0.11328600 0.50000000 1.0
B B11 1 0.00000000 0.88671400 0.50000000 1.0
Se Se12 1 0.68470000 0.79251400 0.09197500 1.0
Se Se13 1 0.40084900 0.00000000 0.13529100 1.0
Se Se14 1 0.31530000 0.79251400 0.90802500 1.0
Se Se15 1 0.68470000 0.70748600 0.40802500 1.0
Se Se16 1 0.31530000 0.29251400 0.59197500 1.0
Se Se17 1 0.68470000 0.20748600 0.09197500 1.0
Se Se18 1 0.31530000 0.70748600 0.59197500 1.0
Se Se19 1 0.31530000 0.20748600 0.90802500 1.0
Se Se20 1 0.09915100 0.00000000 0.63529100 1.0
Se Se21 1 0.59915100 0.00000000 0.86470900 1.0
Se Se22 1 0.90084900 0.00000000 0.36470900 1.0
Se Se23 1 0.68470000 0.29251400 0.40802500 1.0
Se Se24 1 0.18470000 0.29251400 0.09197500 1.0
Se Se25 1 0.90084900 0.50000000 0.13529100 1.0
Se Se26 1 0.81530000 0.29251400 0.90802500 1.0
Se Se27 1 0.18470000 0.20748600 0.40802500 1.0
Se Se28 1 0.81530000 0.79251400 0.59197500 1.0
Se Se29 1 0.18470000 0.70748600 0.09197500 1.0
Se Se30 1 0.81530000 0.20748600 0.59197500 1.0
Se Se31 1 0.81530000 0.70748600 0.90802500 1.0
Se Se32 1 0.59915100 0.50000000 0.63529100 1.0
Se Se33 1 0.09915100 0.50000000 0.86470900 1.0
Se Se34 1 0.40084900 0.50000000 0.36470900 1.0
Se Se35 1 0.18470000 0.79251400 0.40802500 1.0
|
[
[
2.182910371097241,
3.2199436456260835,
5.3202925
],
[
0,
0,
0
],
[
3.2590456667197167,
2.4903945739492905,
4.244962436756876e-16
],
[
1.1067750754747652,
3.9494927173028764,
4.244962436756876e-16
],
[
5.856414464377524,
0.7295490716767933,
5.3202925
],
[
-1.4905937221830416,
5.710338219575374,
5.3202925
],
[
4.960244818672318,
3.0732043738076116,
9.661917194625
],
[
1.750034878687916,
2.5814223808111394,
9.201009614764999
],
[
3.347510636505676,
0.6943100084190613,
0.9786678053750005
],
[
5.767949494591565,
2.5256336372070223,
6.298960305374999
],
[
-1.4021287523970831,
3.914253654045145,
4.341624694625
],
[
1.0183101056888062,
5.745577282833106,
9.661917194625
],
[
4.155215312424923,
0.14673927181847196,
4.341624694625
],
[
-0.5944240764778356,
3.366682917444556,
0.9786678053750005
],
[
0.43287549240932505,
0.6385212648149438,
3.8807171147649995
],
[
2.615785863506566,
3.858464910441027,
1.4395753852350022
],
[
3.932945249785157,
5.801366026437224,
6.759867885235001
],
[
0.2106054297695588,
6.293148019433694,
6.298960305374999
]
] |
[
[
6.93254976,
0,
4.2449624367568756e-16
],
[
-2.5667290178055175,
6.439887291252167,
4.2449624367568756e-16
],
[
0,
0,
10.640585
]
] |
[
56,
56,
5,
5,
5,
5,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.890382
| 1.9798
| 0
| 64
| 64
|
[
"B",
"Ba",
"Se"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.