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-12648
|
mp-12648
|
Ti2Be17
|
# generated using pymatgen
data_Ti2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54441111
_cell_length_b 5.54441111
_cell_length_c 5.54441135
_cell_angle_alpha 82.84412352
_cell_angle_beta 82.84412352
_cell_angle_gamma 82.84412416
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be17
_chemical_formula_sum 'Ti2 Be17'
_cell_volume 166.76058153
_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 0.16383900 0.16383900 0.16383900 1
Ti Ti1 1 0.83616100 0.83616100 0.83616100 1
Be Be2 1 0.40101300 0.40101300 0.40101300 1
Be Be3 1 0.59898700 0.59898700 0.59898700 1
Be Be4 1 0.50000000 0.50000000 0.00000000 1
Be Be5 1 0.50000000 0.00000000 0.50000000 1
Be Be6 1 0.00000000 0.50000000 0.50000000 1
Be Be7 1 0.50000000 0.79519400 0.20480600 1
Be Be8 1 0.79519400 0.20480600 0.50000000 1
Be Be9 1 0.20480600 0.50000000 0.79519400 1
Be Be10 1 0.50000000 0.20480600 0.79519400 1
Be Be11 1 0.20480600 0.79519400 0.50000000 1
Be Be12 1 0.79519400 0.50000000 0.20480600 1
Be Be13 1 0.66018100 0.15359100 0.15359100 1
Be Be14 1 0.15359100 0.15359100 0.66018100 1
Be Be15 1 0.15359100 0.66018100 0.15359100 1
Be Be16 1 0.84640900 0.33981900 0.84640900 1
Be Be17 1 0.33981900 0.84640900 0.84640900 1
Be Be18 1 0.84640900 0.84640900 0.33981900 1
|
# generated using pymatgen
data_Ti2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33637206
_cell_length_b 7.33637206
_cell_length_c 10.73300486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be17
_chemical_formula_sum 'Ti6 Be51'
_cell_volume 500.28174234
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.83050567 1.0
Ti Ti1 1 0.33333333 0.66666667 0.50282767 1.0
Ti Ti2 1 0.00000000 0.00000000 0.16383900 1.0
Ti Ti3 1 0.00000000 0.00000000 0.83616100 1.0
Ti Ti4 1 0.66666667 0.33333333 0.49717233 1.0
Ti Ti5 1 0.66666667 0.33333333 0.16949433 1.0
Be Be6 1 0.33333333 0.66666667 0.06767967 1.0
Be Be7 1 0.33333333 0.66666667 0.26565367 1.0
Be Be8 1 0.16666667 0.33333333 0.33333333 1.0
Be Be9 1 0.50000000 0.50000000 0.00000000 1.0
Be Be10 1 0.00000000 0.50000000 0.00000000 1.0
Be Be11 1 0.33333333 0.96186067 0.16666667 1.0
Be Be12 1 0.62852733 0.66666667 0.16666667 1.0
Be Be13 1 0.03813933 0.37147267 0.16666667 1.0
Be Be14 1 0.33333333 0.37147267 0.16666667 1.0
Be Be15 1 0.03813933 0.66666667 0.16666667 1.0
Be Be16 1 0.62852733 0.96186067 0.16666667 1.0
Be Be17 1 0.67106000 0.83553000 0.98912100 1.0
Be Be18 1 0.16447000 0.32894000 0.98912100 1.0
Be Be19 1 0.16447000 0.83553000 0.98912100 1.0
Be Be20 1 0.50219667 0.49780333 0.34421233 1.0
Be Be21 1 0.99560667 0.49780333 0.34421233 1.0
Be Be22 1 0.50219667 0.00439333 0.34421233 1.0
Be Be23 1 0.00000000 0.00000000 0.40101300 1.0
Be Be24 1 0.00000000 0.00000000 0.59898700 1.0
Be Be25 1 0.83333333 0.66666667 0.66666667 1.0
Be Be26 1 0.16666667 0.83333333 0.33333333 1.0
Be Be27 1 0.66666667 0.83333333 0.33333333 1.0
Be Be28 1 0.00000000 0.29519400 0.50000000 1.0
Be Be29 1 0.29519400 0.00000000 0.50000000 1.0
Be Be30 1 0.70480600 0.70480600 0.50000000 1.0
Be Be31 1 0.00000000 0.70480600 0.50000000 1.0
Be Be32 1 0.70480600 0.00000000 0.50000000 1.0
Be Be33 1 0.29519400 0.29519400 0.50000000 1.0
Be Be34 1 0.33772667 0.16886333 0.32245433 1.0
Be Be35 1 0.83113667 0.66227333 0.32245433 1.0
Be Be36 1 0.83113667 0.16886333 0.32245433 1.0
Be Be37 1 0.16886333 0.83113667 0.67754567 1.0
Be Be38 1 0.66227333 0.83113667 0.67754567 1.0
Be Be39 1 0.16886333 0.33772667 0.67754567 1.0
Be Be40 1 0.66666667 0.33333333 0.73434633 1.0
Be Be41 1 0.66666667 0.33333333 0.93232033 1.0
Be Be42 1 0.50000000 0.00000000 0.00000000 1.0
Be Be43 1 0.83333333 0.16666667 0.66666667 1.0
Be Be44 1 0.33333333 0.16666667 0.66666667 1.0
Be Be45 1 0.66666667 0.62852733 0.83333333 1.0
Be Be46 1 0.96186067 0.33333333 0.83333333 1.0
Be Be47 1 0.37147267 0.03813933 0.83333333 1.0
Be Be48 1 0.66666667 0.03813933 0.83333333 1.0
Be Be49 1 0.37147267 0.33333333 0.83333333 1.0
Be Be50 1 0.96186067 0.62852733 0.83333333 1.0
Be Be51 1 0.00439333 0.50219667 0.65578767 1.0
Be Be52 1 0.49780333 0.99560667 0.65578767 1.0
Be Be53 1 0.49780333 0.50219667 0.65578767 1.0
Be Be54 1 0.83553000 0.16447000 0.01087900 1.0
Be Be55 1 0.32894000 0.16447000 0.01087900 1.0
Be Be56 1 0.83553000 0.67106000 0.01087900 1.0
|
[
[
5.109444640782867,
4.571602214461022,
5.791030933831161
],
[
1.0011544433443134,
0.8957685603790175,
1.1347057769591777
],
[
3.6601694136040863,
3.2748840183091104,
4.148426255186173
],
[
2.4504296705230924,
2.1924867565309283,
2.7773104556041663
],
[
3.05529954206359,
2.7336853874200195,
6.23507403039517
],
[
0.30468690036898,
2.7336853874200195,
3.117537015197585
],
[
3.35998644243257,
5.467370774840039,
3.808199695592755
],
[
1.4313708457587935,
2.7336853874200195,
4.895665840170498
],
[
4.499344748633345,
1.1197503389118886,
3.46286835539517
],
[
3.235183031798631,
4.34762043592815,
2.0300708706198423
],
[
4.6792282383683865,
2.7336853874200195,
2.0300708706198423
],
[
1.611254335493835,
4.3476204359281505,
3.46286835539517
],
[
2.8754160523285486,
1.1197503389118892,
4.895665840170498
],
[
4.863363386481159,
1.8579164693353671,
5.512123076381951
],
[
5.172066060197002,
4.627631830161582,
3.053262537846841
],
[
2.3852003438848577,
4.627631830161582,
5.512123076381951
],
[
3.7253987402423223,
0.839738944678456,
1.4136136344083878
],
[
1.2472356976460215,
3.6094543055046717,
1.413613634408388
],
[
0.9385330239301785,
0.8397389446784567,
3.872474172943499
]
] |
[
[
5.5012252833892195,
0,
0.6906626803951701
],
[
0.60937380073796,
5.467370774840039,
0.6906626803951701
],
[
0,
0,
5.54441135
]
] |
[
22,
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] |
[
1,
1,
1
] | -0.198611
| 0
| 0.000146
| 166
| 166
|
[
"Ti",
"Be"
] |
mp-861912
|
mp-861912
|
TaTiTc2
|
# generated using pymatgen
data_TaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45735649
_cell_length_b 4.45735649
_cell_length_c 4.45735649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiTc2
_chemical_formula_sum 'Ta1 Ti1 Tc2'
_cell_volume 62.62058354
_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
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TaTiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30365400
_cell_length_b 6.30365400
_cell_length_c 6.30365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiTc2
_chemical_formula_sum 'Ta4 Ti4 Tc8'
_cell_volume 250.48233423
_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
Ta Ta0 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5734559693756247,
1.8197081670305046,
4.457356489999998
],
[
0,
0,
0
],
[
3.8601839540634377,
2.7295622505457575,
6.686034734999999
],
[
1.2867279846878126,
0.909854083515253,
2.228678244999999
]
] |
[
[
3.860183954063438,
0,
2.2286782449999993
],
[
1.286727984687812,
3.63941633406101,
2.2286782449999993
],
[
0,
0,
4.45735649
]
] |
[
73,
22,
43,
43
] |
[
1,
1,
1
] | -0.53365
| 0
| 0
| 225
| 225
|
[
"Ta",
"Ti",
"Tc"
] |
mp-23013
|
mp-23013
|
U(ClO)2
|
# generated using pymatgen
data_U(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09440700
_cell_length_b 8.49465000
_cell_length_c 8.74769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(ClO)2
_chemical_formula_sum 'U4 Cl8 O8'
_cell_volume 452.86663783
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.56825600 0.25000000 0.42923000 1
U U1 1 0.93174400 0.75000000 0.92923000 1
U U2 1 0.43174400 0.75000000 0.57077000 1
U U3 1 0.06825600 0.25000000 0.07077000 1
Cl Cl4 1 0.82107400 0.44224300 0.87996400 1
Cl Cl5 1 0.82107400 0.05775700 0.87996400 1
Cl Cl6 1 0.67892600 0.94224300 0.37996400 1
Cl Cl7 1 0.32107400 0.05775700 0.62003600 1
Cl Cl8 1 0.17892600 0.55775700 0.12003600 1
Cl Cl9 1 0.17892600 0.94224300 0.12003600 1
Cl Cl10 1 0.32107400 0.44224300 0.62003600 1
Cl Cl11 1 0.67892600 0.55775700 0.37996400 1
O O12 1 0.21967000 0.75000000 0.43159900 1
O O13 1 0.35288100 0.25000000 0.27964300 1
O O14 1 0.85288100 0.25000000 0.22035700 1
O O15 1 0.71967000 0.75000000 0.06840100 1
O O16 1 0.78033000 0.25000000 0.56840100 1
O O17 1 0.14711900 0.75000000 0.77964300 1
O O18 1 0.64711900 0.75000000 0.72035700 1
O O19 1 0.28033000 0.25000000 0.93159900 1
|
# generated using pymatgen
data_U(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09440700
_cell_length_b 8.49465000
_cell_length_c 8.74769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(ClO)2
_chemical_formula_sum 'U4 Cl8 O8'
_cell_volume 452.86663783
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.56825600 0.25000000 0.42923000 1.0
U U1 1 0.93174400 0.75000000 0.92923000 1.0
U U2 1 0.43174400 0.75000000 0.57077000 1.0
U U3 1 0.06825600 0.25000000 0.07077000 1.0
Cl Cl4 1 0.82107400 0.44224300 0.87996400 1.0
Cl Cl5 1 0.82107400 0.05775700 0.87996400 1.0
Cl Cl6 1 0.67892600 0.94224300 0.37996400 1.0
Cl Cl7 1 0.32107400 0.05775700 0.62003600 1.0
Cl Cl8 1 0.17892600 0.55775700 0.12003600 1.0
Cl Cl9 1 0.17892600 0.94224300 0.12003600 1.0
Cl Cl10 1 0.32107400 0.44224300 0.62003600 1.0
Cl Cl11 1 0.67892600 0.55775700 0.37996400 1.0
O O12 1 0.21967000 0.75000000 0.43159900 1.0
O O13 1 0.35288100 0.25000000 0.27964300 1.0
O O14 1 0.85288100 0.25000000 0.22035700 1.0
O O15 1 0.71967000 0.75000000 0.06840100 1.0
O O16 1 0.78033000 0.25000000 0.56840100 1.0
O O17 1 0.14711900 0.75000000 0.77964300 1.0
O O18 1 0.64711900 0.75000000 0.72035700 1.0
O O19 1 0.28033000 0.25000000 0.93159900 1.0
|
[
[
3.463183344192,
2.1236625,
3.7547709787000003
],
[
5.678427155808,
6.3709875,
8.128615978700001
],
[
2.6312236558079998,
6.3709875,
4.9929190213000005
],
[
0.4159798441919999,
2.1236625,
0.6190740213000002
],
[
5.003959133118,
3.75669949995,
7.697652283160001
],
[
5.003959133118,
0.49062550005000005,
7.69765228316
],
[
4.137651366881999,
8.00402449995,
3.323807283160001
],
[
1.9567556331180003,
0.49062550005000005,
5.423882716840001
],
[
1.090447866882,
4.737950500049999,
1.0500377168400004
],
[
1.0904478668819997,
8.00402449995,
1.0500377168400006
],
[
1.956755633118,
3.75669949995,
5.423882716840001
],
[
4.137651366882,
4.737950500049999,
3.3238072831600007
],
[
1.3387583856899996,
6.3709875,
3.775494256310001
],
[
2.150600436567,
2.1236625,
2.44623027467
],
[
5.197803936567,
2.1236625,
1.9276147253300004
],
[
4.3859618856900005,
6.3709875,
0.5983507436900007
],
[
4.75564861431,
2.1236625,
4.972195743690001
],
[
0.8966030634329996,
6.3709875,
6.820075274670001
],
[
3.9438065634329997,
6.3709875,
6.301459725330001
],
[
1.7084451143100001,
2.1236625,
8.14933925631
]
] |
[
[
6.094407,
0,
3.731748012625612e-16
],
[
-5.201472966188532e-16,
8.49465,
5.201472966188532e-16
],
[
0,
0,
8.74769
]
] |
[
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.890195
| 1.7154
| 0
| 62
| 62
|
[
"U",
"Cl",
"O"
] |
mp-9010
|
mp-9010
|
RbAuS
|
# generated using pymatgen
data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29380672
_cell_length_b 5.29380672
_cell_length_c 7.09793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.88159862
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb2 Au2 S2'
_cell_volume 195.33867810
_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 0.62445100 0.37554900 0.25000000 1
Rb Rb1 1 0.37554900 0.62445100 0.75000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.18628400 0.81371600 0.25000000 1
S S5 1 0.81371600 0.18628400 0.75000000 1
|
# generated using pymatgen
data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74298800
_cell_length_b 8.16270000
_cell_length_c 7.09793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb4 Au4 S4'
_cell_volume 390.67735585
_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 0.87554900 0.25000000 1.0
Rb Rb1 1 0.50000000 0.12445100 0.75000000 1.0
Rb Rb2 1 0.00000000 0.37554900 0.25000000 1.0
Rb Rb3 1 0.00000000 0.62445100 0.75000000 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.00000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.50000000 0.31371600 0.25000000 1.0
S S9 1 0.50000000 0.68628400 0.75000000 1.0
S S10 1 0.00000000 0.81371600 0.25000000 1.0
S S11 1 0.00000000 0.18628400 0.75000000 1.0
|
[
[
1.3640292432097623,
3.2462839952231186,
5.32345125
],
[
2.9304123117420304,
1.9523368656981046,
1.774483750000001
],
[
0,
0,
0
],
[
0,
0,
3.5489675
],
[
4.12148948856568,
0.9684198884558491,
5.32345125
],
[
0.17295206638611332,
4.230200972465375,
1.774483750000001
]
] |
[
[
5.29380672,
0,
3.2415217274763745e-16
],
[
-0.9993651650482068,
5.198620860921224,
3.2415217274763745e-16
],
[
0,
0,
7.097935
]
] |
[
37,
37,
79,
79,
16,
16
] |
[
1,
1,
1
] | -0.927913
| 2.0942
| 0
| 63
| 63
|
[
"Rb",
"Au",
"S"
] |
mp-972623
|
mp-972623
|
SmHgAu2
|
# generated using pymatgen
data_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02109454
_cell_length_b 5.02109454
_cell_length_c 5.02109454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHgAu2
_chemical_formula_sum 'Sm1 Hg1 Au2'
_cell_volume 89.51178106
_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 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 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_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10090000
_cell_length_b 7.10090000
_cell_length_c 7.10090000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHgAu2
_chemical_formula_sum 'Sm4 Hg4 Au8'
_cell_volume 358.04712371
_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 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
2.898930284295561,
2.0498532622124372,
5.02109454
],
[
1.44946514214778,
1.0249266311062175,
2.51054727
],
[
4.348395426443341,
3.074779893318655,
7.531641810000001
]
] |
[
[
4.348395426443341,
0,
2.510547270000001
],
[
1.4494651421477802,
4.099706524424874,
2.5105472700000004
],
[
0,
0,
5.02109454
]
] |
[
62,
80,
79,
79
] |
[
1,
1,
1
] | -0.590669
| 0
| 0
| 225
| 225
|
[
"Sm",
"Hg",
"Au"
] |
mp-779287
|
mp-779287
|
La2HgO4
|
# generated using pymatgen
data_La2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36590686
_cell_length_b 7.36590686
_cell_length_c 10.47162329
_cell_angle_alpha 60.87353627
_cell_angle_beta 60.87353627
_cell_angle_gamma 31.07937261
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2HgO4
_chemical_formula_sum 'La4 Hg2 O8'
_cell_volume 253.11360787
_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 0.61958100 0.61958100 0.54298600 1
La La1 1 0.15986300 0.15986300 0.20267100 1
La La2 1 0.84013700 0.84013700 0.79732900 1
La La3 1 0.38041900 0.38041900 0.45701400 1
Hg Hg4 1 0.88390500 0.88390500 0.16336000 1
Hg Hg5 1 0.11609500 0.11609500 0.83664000 1
O O6 1 0.22623400 0.22623400 0.39209700 1
O O7 1 0.79739300 0.79739300 0.05836700 1
O O8 1 0.03732100 0.03732100 0.72108200 1
O O9 1 0.58197900 0.58197900 0.34508600 1
O O10 1 0.41802100 0.41802100 0.65491400 1
O O11 1 0.96267900 0.96267900 0.27891800 1
O O12 1 0.20260700 0.20260700 0.94163300 1
O O13 1 0.77376600 0.77376600 0.60790300 1
|
# generated using pymatgen
data_La2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.19329400
_cell_length_b 3.94673800
_cell_length_c 10.47162329
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.34507296
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2HgO4
_chemical_formula_sum 'La8 Hg4 O16'
_cell_volume 506.22721583
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.88041900 0.50000000 0.54298600 1.0
La La1 1 0.84013700 0.00000000 0.20267100 1.0
La La2 1 0.15986300 0.00000000 0.79732900 1.0
La La3 1 0.11958100 0.50000000 0.45701400 1.0
La La4 1 0.38041900 0.00000000 0.54298600 1.0
La La5 1 0.34013700 0.50000000 0.20267100 1.0
La La6 1 0.65986300 0.50000000 0.79732900 1.0
La La7 1 0.61958100 0.00000000 0.45701400 1.0
Hg Hg8 1 0.61609500 0.50000000 0.16336000 1.0
Hg Hg9 1 0.38390500 0.50000000 0.83664000 1.0
Hg Hg10 1 0.11609500 0.00000000 0.16336000 1.0
Hg Hg11 1 0.88390500 0.00000000 0.83664000 1.0
O O12 1 0.77376600 0.00000000 0.39209700 1.0
O O13 1 0.70260700 0.50000000 0.05836700 1.0
O O14 1 0.96267900 0.00000000 0.72108200 1.0
O O15 1 0.91802100 0.50000000 0.34508600 1.0
O O16 1 0.08197900 0.50000000 0.65491400 1.0
O O17 1 0.03732100 0.00000000 0.27891800 1.0
O O18 1 0.29739300 0.50000000 0.94163300 1.0
O O19 1 0.22623400 0.00000000 0.60790300 1.0
O O20 1 0.27376600 0.50000000 0.39209700 1.0
O O21 1 0.20260700 0.00000000 0.05836700 1.0
O O22 1 0.46267900 0.50000000 0.72108200 1.0
O O23 1 0.41802100 0.00000000 0.34508600 1.0
O O24 1 0.58197900 0.00000000 0.65491400 1.0
O O25 1 0.53732100 0.50000000 0.27891800 1.0
O O26 1 0.79739300 0.00000000 0.94163300 1.0
O O27 1 0.72623400 0.50000000 0.60790300 1.0
|
[
[
2.7480445330398813,
1.5160311221535523,
6.015790607358985
],
[
1.3994477564356997,
3.3236372033945214,
2.889156775915115
],
[
4.098186874716204,
3.635358454912735,
9.135206559350454
],
[
2.7495900981120225,
5.4429645361537045,
6.008572727906583
],
[
3.5239828000759585,
0.47898767116128665,
2.3921134326352487
],
[
1.9736518310759446,
6.48000798714597,
9.63224990263032
],
[
1.1277560893854885,
1.0816714901489886,
4.157972781359935
],
[
3.645609064155928,
2.413706767096897,
1.8241116524459322
],
[
0.4787132335581618,
1.4215557970963737,
7.189040950046656
],
[
3.0503774903779077,
3.416560672419898,
4.60387798078196
],
[
2.4472571407739956,
3.542434985887359,
7.420485354483609
],
[
5.018921397593742,
5.537439861210887,
4.8353223852189124
],
[
1.8520255669959755,
4.54528889121036,
10.200251682819639
],
[
4.369878541766414,
5.877324168158268,
7.866390553905635
]
] |
[
[
3.859252962505013,
0,
0.8263821282612707
],
[
1.6383816686468904,
6.958995658307258,
1.7733214050751294
],
[
0,
0,
9.42465980192917
]
] |
[
57,
57,
57,
57,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.010249
| 2.2668
| 0
| 12
| 12
|
[
"Hg",
"La",
"O"
] |
mp-998554
|
mp-998554
|
KAgCl3
|
# generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13374400
_cell_length_b 5.13374400
_cell_length_c 5.14001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K1 Ag1 Cl3'
_cell_volume 135.46675211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.99781100 1
Ag Ag1 1 0.00000000 0.00000000 0.48604000 1
Cl Cl2 1 0.50000000 0.00000000 0.48412000 1
Cl Cl3 1 0.00000000 0.00000000 0.98587200 1
Cl Cl4 1 0.00000000 0.50000000 0.48412000 1
|
# generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13374400
_cell_length_b 5.13374400
_cell_length_c 5.14001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K1 Ag1 Cl3'
_cell_volume 135.46675211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.99781100 1.0
Ag Ag1 1 0.00000000 0.00000000 0.48604000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.48412000 1.0
Cl Cl3 1 0.00000000 0.00000000 0.98587200 1.0
Cl Cl4 1 0.00000000 0.50000000 0.48412000 1.0
|
[
[
2.566872,
2.566872,
5.128762509354
],
[
0,
0,
2.49825240456
],
[
2.566872,
0,
2.48838357768
],
[
0,
0,
5.067395882207999
],
[
-1.5717557893104824e-16,
2.566872,
2.48838357768
]
] |
[
[
5.133744,
0,
3.143511578620965e-16
],
[
-3.143511578620965e-16,
5.133744,
3.143511578620965e-16
],
[
0,
0,
5.140014
]
] |
[
19,
47,
17,
17,
17
] |
[
1,
1,
1
] | -1.394969
| 0
| 0.001687
| 99
| 99
|
[
"K",
"Ag",
"Cl"
] |
mp-616220
|
mp-616220
|
Rb3(Cu4Se3)2
|
# generated using pymatgen
data_Rb3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53038445
_cell_length_b 9.53038445
_cell_length_c 10.29469749
_cell_angle_alpha 74.40625039
_cell_angle_beta 74.40625039
_cell_angle_gamma 24.33643446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3(Cu4Se3)2
_chemical_formula_sum 'Rb3 Cu8 Se6'
_cell_volume 370.47213372
_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 0.31212400 0.31212400 0.30550400 1
Rb Rb1 1 0.68787600 0.68787600 0.69449600 1
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.07957800 0.07957800 0.46980600 1
Cu Cu4 1 0.29804200 0.29804200 0.92221400 1
Cu Cu5 1 0.47699600 0.47699600 0.64112800 1
Cu Cu6 1 0.11099900 0.11099900 0.21887000 1
Cu Cu7 1 0.52300400 0.52300400 0.35887200 1
Cu Cu8 1 0.92042200 0.92042200 0.53019400 1
Cu Cu9 1 0.70195800 0.70195800 0.07778600 1
Cu Cu10 1 0.88900100 0.88900100 0.78113000 1
Se Se11 1 0.15961200 0.15961200 0.97954800 1
Se Se12 1 0.84038800 0.84038800 0.02045200 1
Se Se13 1 0.96779700 0.96779700 0.29190900 1
Se Se14 1 0.34429600 0.34429600 0.64888600 1
Se Se15 1 0.65570400 0.65570400 0.35111400 1
Se Se16 1 0.03220300 0.03220300 0.70809100 1
|
# generated using pymatgen
data_Rb3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.63253001
_cell_length_b 4.01767800
_cell_length_c 10.29469749
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.96159848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3(Cu4Se3)2
_chemical_formula_sum 'Rb6 Cu16 Se12'
_cell_volume 740.94426820
_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 0.81212400 0.50000000 0.69449600 1.0
Rb Rb1 1 0.68787600 0.00000000 0.30550400 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.31212400 0.00000000 0.69449600 1.0
Rb Rb4 1 0.18787600 0.50000000 0.30550400 1.0
Rb Rb5 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.57957800 0.50000000 0.53019400 1.0
Cu Cu7 1 0.79804200 0.50000000 0.07778600 1.0
Cu Cu8 1 0.97699600 0.50000000 0.35887200 1.0
Cu Cu9 1 0.61099900 0.50000000 0.78113000 1.0
Cu Cu10 1 0.52300400 0.00000000 0.64112800 1.0
Cu Cu11 1 0.92042200 0.00000000 0.46980600 1.0
Cu Cu12 1 0.70195800 0.00000000 0.92221400 1.0
Cu Cu13 1 0.88900100 0.00000000 0.21887000 1.0
Cu Cu14 1 0.07957800 0.00000000 0.53019400 1.0
Cu Cu15 1 0.29804200 0.00000000 0.07778600 1.0
Cu Cu16 1 0.47699600 0.00000000 0.35887200 1.0
Cu Cu17 1 0.11099900 0.00000000 0.78113000 1.0
Cu Cu18 1 0.02300400 0.50000000 0.64112800 1.0
Cu Cu19 1 0.42042200 0.50000000 0.46980600 1.0
Cu Cu20 1 0.20195800 0.50000000 0.92221400 1.0
Cu Cu21 1 0.38900100 0.50000000 0.21887000 1.0
Se Se22 1 0.65961200 0.50000000 0.02045200 1.0
Se Se23 1 0.84038800 0.00000000 0.97954800 1.0
Se Se24 1 0.96779700 0.00000000 0.70809100 1.0
Se Se25 1 0.84429600 0.50000000 0.35111400 1.0
Se Se26 1 0.65570400 0.00000000 0.64888600 1.0
Se Se27 1 0.53220300 0.50000000 0.29190900 1.0
Se Se28 1 0.15961200 0.00000000 0.02045200 1.0
Se Se29 1 0.34038800 0.50000000 0.97954800 1.0
Se Se30 1 0.46779700 0.50000000 0.70809100 1.0
Se Se31 1 0.34429600 0.00000000 0.35111400 1.0
Se Se32 1 0.15570400 0.50000000 0.64888600 1.0
Se Se33 1 0.03220300 0.00000000 0.29190900 1.0
|
[
[
2.008839000913297,
3.3656436493869246,
2.1824292478940954
],
[
6.757198722737171e-16,
5.5914441356067,
5.550360350488921
],
[
2.008839000913298,
0,
2.2140535972264327e-16
],
[
2.008839000913297,
7.5315135214851825,
2.682345769768148
],
[
2.008839000913297,
3.617911069763487,
8.459118563092494
],
[
2.0088390009132975,
0.4120976948119863,
6.482350554091206
],
[
2.0088390009132975,
6.968632210900613,
0.2600309761425032
],
[
-5.915426747350355e-17,
8.544990090181642,
1.2504390442918103
],
[
8.344149598282192e-16,
1.4255742635084467,
5.050443828614868
],
[
-7.133455577664962e-16,
5.339176715230143,
-0.7263289647094794
],
[
3.2619026168226623e-16,
1.9884555740930128,
7.472758622240513
],
[
2.0088390009132975,
6.097770393916822,
8.340064930111076
],
[
-1.357588918247661e-16,
2.8593173910768037,
-0.6072753317280604
],
[
-3.086336509880252e-17,
0.5768901958802953,
2.840112609940927
],
[
2.0088390009132975,
2.789308792949296,
5.882286462783478
],
[
7.779333729771695e-17,
6.167778992044334,
1.8505031355995372
],
[
2.008839000913297,
8.38019758911333,
4.892676988442088
]
] |
[
[
4.017678001826595,
0,
2.4601182524708365e-16
],
[
-2.008839000913298,
8.957087784993629,
-2.561907891616985
],
[
0,
0,
10.29469749
]
] |
[
37,
37,
37,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.617369
| 0
| 0
| 12
| 12
|
[
"Cu",
"Rb",
"Se"
] |
mp-2266
|
mp-2266
|
YbAg
|
# generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64379700
_cell_length_b 3.64379700
_cell_length_c 3.64379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg
_chemical_formula_sum 'Yb1 Ag1'
_cell_volume 48.37962768
_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64379700
_cell_length_b 3.64379700
_cell_length_c 3.64379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg
_chemical_formula_sum 'Yb1 Ag1'
_cell_volume 48.37962768
_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 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8218984999999999,
1.8218985,
1.8218985000000003
],
[
0,
0,
0
]
] |
[
[
3.643797,
0,
2.2311821663963644e-16
],
[
-2.2311821663963644e-16,
3.643797,
2.2311821663963644e-16
],
[
0,
0,
3.643797
]
] |
[
70,
47
] |
[
1,
1,
1
] | -0.415162
| 0
| 0
| 221
| 221
|
[
"Ag",
"Yb"
] |
mp-1221731
|
mp-1221731
|
Mn3CrP4
|
# generated using pymatgen
data_Mn3CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12683400
_cell_length_b 5.25538600
_cell_length_c 5.90921165
_cell_angle_alpha 89.85996038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CrP4
_chemical_formula_sum 'Mn3 Cr1 P4'
_cell_volume 97.10412823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00469200 0.19552000 1
Mn Mn1 1 0.00000000 0.49511800 0.69689300 1
Mn Mn2 1 0.00000000 0.99505000 0.80293000 1
Cr Cr3 1 0.50000000 0.50583800 0.30437300 1
P P4 1 0.50000000 0.68830300 0.93141600 1
P P5 1 0.50000000 0.18836100 0.56916400 1
P P6 1 0.00000000 0.30968300 0.06618800 1
P P7 1 0.00000000 0.81295600 0.43351600 1
|
# generated using pymatgen
data_Mn3CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25538600
_cell_length_b 3.12683400
_cell_length_c 5.90921165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14003962
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CrP4
_chemical_formula_sum 'Mn3 Cr1 P4'
_cell_volume 97.10412822
_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 0.99530800 0.50000000 0.19552000 1.0
Mn Mn1 1 0.50488200 0.00000000 0.69689300 1.0
Mn Mn2 1 0.00495000 0.00000000 0.80293000 1.0
Cr Cr3 1 0.49416200 0.50000000 0.30437300 1.0
P P4 1 0.31169700 0.50000000 0.93141600 1.0
P P5 1 0.81163900 0.50000000 0.56916400 1.0
P P6 1 0.69031700 0.00000000 0.06618800 1.0
P P7 1 0.18704400 0.00000000 0.43351600 1.0
|
[
[
1.563417,
0.024658197459245433,
1.1554293303218002
],
[
-1.5932828961417176e-16,
2.6020284334242714,
4.124448001243975
],
[
-3.202057177896615e-16,
5.229356219484691,
4.757464679413469
],
[
1.5634169999999998,
2.658366003066878,
1.8051019422691679
],
[
1.5634169999999998,
3.617287145309252,
5.5127754970485405
],
[
1.563417,
0.9899068055458076,
3.3657300275247786
],
[
-9.965556233581804e-17,
1.6274988413835259,
0.3950967638954852
],
[
-2.616081197039466e-16,
4.272384819624538,
2.5721801782890608
]
] |
[
[
3.126834,
0,
1.9146336247825576e-16
],
[
-3.2179862096343047e-16,
5.2553703024819765,
0.012844951790331611
],
[
0,
0,
5.90921165
]
] |
[
25,
25,
25,
24,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.592572
| 0
| 0.00434
| 6
| 6
|
[
"Cr",
"Mn",
"P"
] |
mp-11437
|
mp-11437
|
Er3Rh
|
# generated using pymatgen
data_Er3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26177200
_cell_length_b 7.11763500
_cell_length_c 9.35307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Rh
_chemical_formula_sum 'Er12 Rh4'
_cell_volume 416.85709201
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.67253600 0.17791800 0.06295300 1
Er Er1 1 0.17253600 0.32208200 0.93704700 1
Er Er2 1 0.82746400 0.67791800 0.43704700 1
Er Er3 1 0.32746400 0.82208200 0.56295300 1
Er Er4 1 0.32746400 0.82208200 0.93704700 1
Er Er5 1 0.82746400 0.67791800 0.06295300 1
Er Er6 1 0.17253600 0.32208200 0.56295300 1
Er Er7 1 0.67253600 0.17791800 0.43704700 1
Er Er8 1 0.86504700 0.96492900 0.75000000 1
Er Er9 1 0.36504700 0.53507100 0.25000000 1
Er Er10 1 0.63495300 0.46492900 0.75000000 1
Er Er11 1 0.13495300 0.03507100 0.25000000 1
Rh Rh12 1 0.05232300 0.61593600 0.75000000 1
Rh Rh13 1 0.55232300 0.88406400 0.25000000 1
Rh Rh14 1 0.44767700 0.11593600 0.75000000 1
Rh Rh15 1 0.94767700 0.38406400 0.25000000 1
|
# generated using pymatgen
data_Er3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26177200
_cell_length_b 7.11763500
_cell_length_c 9.35307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Rh
_chemical_formula_sum 'Er12 Rh4'
_cell_volume 416.85709201
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.67253600 0.17791800 0.06295300 1.0
Er Er1 1 0.17253600 0.32208200 0.93704700 1.0
Er Er2 1 0.82746400 0.67791800 0.43704700 1.0
Er Er3 1 0.32746400 0.82208200 0.56295300 1.0
Er Er4 1 0.32746400 0.82208200 0.93704700 1.0
Er Er5 1 0.82746400 0.67791800 0.06295300 1.0
Er Er6 1 0.17253600 0.32208200 0.56295300 1.0
Er Er7 1 0.67253600 0.17791800 0.43704700 1.0
Er Er8 1 0.86504700 0.96492900 0.75000000 1.0
Er Er9 1 0.36504700 0.53507100 0.25000000 1.0
Er Er10 1 0.63495300 0.46492900 0.75000000 1.0
Er Er11 1 0.13495300 0.03507100 0.25000000 1.0
Rh Rh12 1 0.05232300 0.61593600 0.75000000 1.0
Rh Rh13 1 0.55232300 0.88406400 0.25000000 1.0
Rh Rh14 1 0.44767700 0.11593600 0.75000000 1.0
Rh Rh15 1 0.94767700 0.38406400 0.25000000 1.0
|
[
[
4.211267093792,
1.26635538393,
0.5888038786630003
],
[
1.0803810937919998,
2.29246211607,
8.764267121337
],
[
5.181390906208,
4.8251728839300005,
4.087731621337001
],
[
2.0505049062079994,
5.851279616069999,
5.2653393786630005
],
[
2.0505049062079994,
5.851279616069999,
8.764267121337
],
[
5.181390906208,
4.8251728839300005,
0.5888038786630005
],
[
1.0803810937919998,
2.29246211607,
5.2653393786630005
],
[
4.211267093792,
1.26635538393,
4.087731621337
],
[
5.416727083284,
6.868012422915,
7.014803250000001
],
[
2.2858410832839997,
3.8084400770849998,
2.3382677500000004
],
[
3.9759309167159995,
3.3091949229149997,
7.014803250000001
],
[
0.8450449167159999,
0.249622577085,
2.33826775
],
[
0.32763469635599973,
4.38400763136,
7.01480325
],
[
3.4585206963559996,
6.29244486864,
2.3382677500000004
],
[
2.8032513036439997,
0.82519013136,
7.01480325
],
[
5.9341373036439995,
2.73362736864,
2.3382677500000004
]
] |
[
[
6.261772,
0,
3.83422951839526e-16
],
[
-4.3582944601245857e-16,
7.117635,
4.3582944601245857e-16
],
[
0,
0,
9.353071
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.54813
| 0
| 0
| 62
| 62
|
[
"Er",
"Rh"
] |
mp-568940
|
mp-568940
|
Y(NiP)2
|
# generated using pymatgen
data_Y(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44976947
_cell_length_b 5.44976947
_cell_length_c 5.44976947
_cell_angle_alpha 138.21381628
_cell_angle_beta 138.21381628
_cell_angle_gamma 60.57568642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(NiP)2
_chemical_formula_sum 'Y1 Ni2 P2'
_cell_volume 71.10210731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.37669700 0.37669700 0.00000000 1
P P4 1 0.62330300 0.62330300 0.00000000 1
|
# generated using pymatgen
data_Y(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88705200
_cell_length_b 3.88705200
_cell_length_c 9.41177999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(NiP)2
_chemical_formula_sum 'Y2 Ni4 P4'
_cell_volume 142.20421431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.00000000 0.00000000 0.62330300 1.0
P P7 1 0.50000000 0.50000000 0.87669700 1.0
P P8 1 0.50000000 0.50000000 0.12330300 1.0
P P9 1 0.00000000 0.00000000 0.37669700 1.0
|
[
[
0,
0,
0
],
[
0.5110009216609764,
2.694531830367232,
1.3386634176339676
],
[
2.5913126608735193,
0.8981772767890773,
1.3386634176855792
],
[
1.1686322195999967,
1.3533627425384605,
3.061452796924957
],
[
1.933681362934499,
2.2393463646178495,
-0.3841259616054101
]
] |
[
[
3.6314685304797907,
0,
-1.3862213172886149
],
[
-0.5291549479452949,
3.5927091071563093,
-1.386221317391838
],
[
0,
0,
5.44976947
]
] |
[
39,
28,
28,
15,
15
] |
[
1,
1,
1
] | -1.00891
| 0
| 0
| 139
| 139
|
[
"Y",
"Ni",
"P"
] |
mp-672267
|
mp-672267
|
Ce(SnPt)2
|
# generated using pymatgen
data_Ce(SnPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63060700
_cell_length_b 4.63060700
_cell_length_c 10.58639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SnPt)2
_chemical_formula_sum 'Ce2 Sn4 Pt4'
_cell_volume 226.99893477
_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 0.50000000 0.24372400 1
Ce Ce1 1 0.50000000 0.00000000 0.75627600 1
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.00000000 0.50000000 0.87441700 1
Sn Sn5 1 0.50000000 0.00000000 0.12558300 1
Pt Pt6 1 0.50000000 0.50000000 0.00000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.00000000 0.50000000 0.63007100 1
Pt Pt9 1 0.50000000 0.00000000 0.36992900 1
|
# generated using pymatgen
data_Ce(SnPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63060700
_cell_length_b 4.63060700
_cell_length_c 10.58639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SnPt)2
_chemical_formula_sum 'Ce2 Sn4 Pt4'
_cell_volume 226.99893477
_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 0.50000000 0.24372400 1.0
Ce Ce1 1 0.50000000 0.00000000 0.75627600 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.87441700 1.0
Sn Sn5 1 0.50000000 0.00000000 0.12558300 1.0
Pt Pt6 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.63007100 1.0
Pt Pt9 1 0.50000000 0.00000000 0.36992900 1.0
|
[
[
-1.4177145101648321e-16,
2.3153035,
2.580157803808
],
[
2.3153035,
0,
8.006234196192
],
[
2.3153035,
2.3153035,
5.293196
],
[
0,
0,
5.293196
],
[
-1.4177145101648321e-16,
2.3153035,
9.256921133464001
],
[
2.3153035,
0,
1.3294708665360002
],
[
2.3153035,
2.3153035,
2.8354290203296643e-16
],
[
0,
0,
0
],
[
-1.4177145101648321e-16,
2.3153035,
6.670178593832
],
[
2.3153035,
0,
3.916213406168
]
] |
[
[
4.630607,
0,
2.8354290203296643e-16
],
[
-2.8354290203296643e-16,
4.630607,
2.8354290203296643e-16
],
[
0,
0,
10.586392
]
] |
[
58,
58,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.789484
| 0
| 0.030778
| 129
| 129
|
[
"Ce",
"Pt",
"Sn"
] |
mp-1025447
|
mp-1025447
|
TlCu4Se3
|
# generated using pymatgen
data_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703600
_cell_length_b 3.86703600
_cell_length_c 10.13096100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu4Se3
_chemical_formula_sum 'Tl1 Cu4 Se3'
_cell_volume 151.49806078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.16170100 1
Cu Cu2 1 0.00000000 0.50000000 0.83829900 1
Cu Cu3 1 0.50000000 0.00000000 0.16170100 1
Cu Cu4 1 0.50000000 0.00000000 0.83829900 1
Se Se5 1 0.50000000 0.50000000 0.30643600 1
Se Se6 1 0.50000000 0.50000000 0.69356400 1
Se Se7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703600
_cell_length_b 3.86703600
_cell_length_c 10.13096100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu4Se3
_chemical_formula_sum 'Tl1 Cu4 Se3'
_cell_volume 151.49806078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.16170100 1.0
Cu Cu2 1 0.00000000 0.50000000 0.83829900 1.0
Cu Cu3 1 0.50000000 0.00000000 0.16170100 1.0
Cu Cu4 1 0.50000000 0.00000000 0.83829900 1.0
Se Se5 1 0.50000000 0.50000000 0.30643600 1.0
Se Se6 1 0.50000000 0.50000000 0.69356400 1.0
Se Se7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
5.0654805
],
[
-1.183938314896896e-16,
1.933518,
1.6381865246610001
],
[
-1.183938314896896e-16,
1.933518,
8.492774475338999
],
[
1.933518,
0,
1.6381865246610001
],
[
1.933518,
0,
8.492774475338999
],
[
1.9335179999999998,
1.933518,
3.104491164996
],
[
1.9335179999999998,
1.933518,
7.026469835003999
],
[
0,
0,
0
]
] |
[
[
3.867036,
0,
2.367876629793792e-16
],
[
-2.367876629793792e-16,
3.867036,
2.367876629793792e-16
],
[
0,
0,
10.130961
]
] |
[
81,
29,
29,
29,
29,
34,
34,
34
] |
[
1,
1,
1
] | -0.345486
| 0
| 0.029275
| 123
| 123
|
[
"Cu",
"Se",
"Tl"
] |
mp-1094297
|
mp-1094297
|
Sr3Mg
|
# generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58143243
_cell_length_b 7.58143243
_cell_length_c 7.58143243
_cell_angle_alpha 146.90963289
_cell_angle_beta 127.74586651
_cell_angle_gamma 63.25819241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mg
_chemical_formula_sum 'Sr3 Mg1'
_cell_volume 186.11695328
_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 0.90507600 0.50000000 0.40507600 1
Sr Sr1 1 0.23396900 0.28478500 0.94918400 1
Sr Sr2 1 0.66439900 0.71521500 0.94918400 1
Mg Mg3 1 0.36322200 0.00000000 0.36322200 1
|
# generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31795000
_cell_length_b 6.67717000
_cell_length_c 12.91058400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mg
_chemical_formula_sum 'Sr6 Mg2'
_cell_volume 372.23390684
_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 0.50000000 0.09492400 0.00000000 1.0
Sr Sr1 1 0.50000000 0.55081600 0.21521500 1.0
Sr Sr2 1 0.00000000 0.05081600 0.28478500 1.0
Sr Sr3 1 0.00000000 0.59492400 0.50000000 1.0
Sr Sr4 1 0.00000000 0.05081600 0.71521500 1.0
Sr Sr5 1 0.50000000 0.55081600 0.78478500 1.0
Mg Mg6 1 0.00000000 0.63677800 0.00000000 1.0
Mg Mg7 1 0.50000000 0.13677800 0.50000000 1.0
|
[
[
1.9866672045244484,
0.562986160661158,
6.687505409817448
],
[
2.2912638709832995,
4.5432646289392355,
0.13140417343336872
],
[
0.8856241516324121,
1.9904209525941334,
2.9811818971156976
],
[
3.582939552933213,
3.776676092595037,
4.479433924313033
]
] |
[
[
4.139167274696429,
0,
-1.2296285946522925
],
[
-0.8735033587266137,
5.930914844098001,
-2.940380966419495
],
[
0,
0,
7.58143243
]
] |
[
38,
38,
38,
12
] |
[
1,
1,
1
] | 0.028391
| 0
| 0.063046
| 44
| 44
|
[
"Mg",
"Sr"
] |
mp-675342
|
mp-675342
|
NdPb4F11
|
# generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13800461
_cell_length_b 4.13800461
_cell_length_c 17.64880758
_cell_angle_alpha 83.54632014
_cell_angle_beta 83.54632014
_cell_angle_gamma 61.39162823
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPb4F11
_chemical_formula_sum 'Nd1 Pb4 F11'
_cell_volume 263.03073906
_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 0.60558300 0.60558300 0.19004100 1
Pb Pb1 1 0.04595900 0.04595900 0.99955600 1
Pb Pb2 1 0.43870100 0.43870100 0.79935600 1
Pb Pb3 1 0.81843100 0.81843100 0.59768600 1
Pb Pb4 1 0.20833800 0.20833800 0.39389300 1
F F5 1 0.39226600 0.39226600 0.94476800 1
F F6 1 0.08701500 0.08701500 0.85403500 1
F F7 1 0.16898800 0.16898800 0.54795600 1
F F8 1 0.78893600 0.78893600 0.74847300 1
F F9 1 0.46978100 0.46978100 0.64963000 1
F F10 1 0.56273700 0.56273700 0.33233800 1
F F11 1 0.85618900 0.85618900 0.44445200 1
F F12 1 0.94816400 0.94816400 0.18682400 1
F F13 1 0.25385900 0.25385900 0.25730200 1
F F14 1 0.32317400 0.32317400 0.11835100 1
F F15 1 0.68388000 0.68388000 0.05133900 1
|
# generated using pymatgen
data_NdPb4F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11645400
_cell_length_b 4.22473800
_cell_length_c 17.64880758
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.51087574
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPb4F11
_chemical_formula_sum 'Nd2 Pb8 F22'
_cell_volume 526.06147738
_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 0.39441700 0.00000000 0.19004100 1.0
Nd Nd1 1 0.89441700 0.50000000 0.19004100 1.0
Pb Pb2 1 0.95404100 0.00000000 0.99955600 1.0
Pb Pb3 1 0.56129900 0.00000000 0.79935600 1.0
Pb Pb4 1 0.18156900 0.00000000 0.59768600 1.0
Pb Pb5 1 0.79166200 0.00000000 0.39389300 1.0
Pb Pb6 1 0.45404100 0.50000000 0.99955600 1.0
Pb Pb7 1 0.06129900 0.50000000 0.79935600 1.0
Pb Pb8 1 0.68156900 0.50000000 0.59768600 1.0
Pb Pb9 1 0.29166200 0.50000000 0.39389300 1.0
F F10 1 0.60773400 0.00000000 0.94476800 1.0
F F11 1 0.91298500 0.00000000 0.85403500 1.0
F F12 1 0.83101200 0.00000000 0.54795600 1.0
F F13 1 0.21106400 0.00000000 0.74847300 1.0
F F14 1 0.53021900 0.00000000 0.64963000 1.0
F F15 1 0.43726300 0.00000000 0.33233800 1.0
F F16 1 0.14381100 0.00000000 0.44445200 1.0
F F17 1 0.05183600 0.00000000 0.18682400 1.0
F F18 1 0.74614100 0.00000000 0.25730200 1.0
F F19 1 0.67682600 0.00000000 0.11835100 1.0
F F20 1 0.31612000 0.00000000 0.05133900 1.0
F F21 1 0.10773400 0.50000000 0.94476800 1.0
F F22 1 0.41298500 0.50000000 0.85403500 1.0
F F23 1 0.33101200 0.50000000 0.54795600 1.0
F F24 1 0.71106400 0.50000000 0.74847300 1.0
F F25 1 0.03021900 0.50000000 0.64963000 1.0
F F26 1 0.93726300 0.50000000 0.33233800 1.0
F F27 1 0.64381100 0.50000000 0.44445200 1.0
F F28 1 0.55183600 0.50000000 0.18682400 1.0
F F29 1 0.24614100 0.50000000 0.25730200 1.0
F F30 1 0.17682600 0.50000000 0.11835100 1.0
F F31 1 0.81612000 0.50000000 0.05133900 1.0
|
[
[
2.3874716449116704,
1.4296069528164848,
14.661706262529782
],
[
5.774968714794684,
3.458024494055762,
0.8953068521712156
],
[
3.397636123233217,
2.0344887593814156,
4.063260529196897
],
[
1.0990673299958345,
0.6581164219999049,
7.269262013683606
],
[
4.792061643778191,
2.869464296621605,
11.433487933921134
],
[
3.6787148947655632,
2.2027974247128634,
1.5401070215342665
],
[
5.526449924140393,
3.309212594328231,
3.425387748815865
],
[
5.030253732930723,
3.01209261536377,
8.751063962668118
],
[
1.2776054664520973,
0.7650242304192233,
4.635488189425864
],
[
3.209503718382882,
1.9218359475261046,
6.6768345653226255
],
[
2.6468256030267754,
1.584906900588449,
12.1901902205063
],
[
0.8705118814006302,
0.5212584789486548,
9.938536038302704
],
[
0.3137719220663446,
0.18788517230797716,
14.39980578669391
],
[
4.516515466133657,
2.7044685228614496,
13.801811533647227
],
[
4.096940252420626,
2.4532288300123213,
16.1896525956826
],
[
1.9135268925768343,
1.1458110322941133,
17.036797509428848
]
] |
[
[
4.1117822770029,
0,
0.46511144783384445
],
[
1.9413839022228185,
3.624607846052488,
0.46511144783384445
],
[
0,
0,
17.64880758
]
] |
[
60,
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.07784
| 4.4465
| 0.055223
| 8
| 8
|
[
"F",
"Nd",
"Pb"
] |
mp-1217272
|
mp-1217272
|
TeAsIr
|
# generated using pymatgen
data_TeAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24657300
_cell_length_b 6.24657300
_cell_length_c 6.24657300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAsIr
_chemical_formula_sum 'Te4 As4 Ir4'
_cell_volume 243.73924360
_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
Te Te0 1 0.12139100 0.62139100 0.87860900 1
Te Te1 1 0.62139100 0.87860900 0.12139100 1
Te Te2 1 0.87860900 0.12139100 0.62139100 1
Te Te3 1 0.37860900 0.37860900 0.37860900 1
As As4 1 0.87659100 0.37659100 0.12340900 1
As As5 1 0.37659100 0.12340900 0.87659100 1
As As6 1 0.12340900 0.87659100 0.37659100 1
As As7 1 0.62340900 0.62340900 0.62340900 1
Ir Ir8 1 0.48891100 0.98891100 0.51108900 1
Ir Ir9 1 0.98891100 0.51108900 0.48891100 1
Ir Ir10 1 0.51108900 0.48891100 0.98891100 1
Ir Ir11 1 0.01108900 0.01108900 0.01108900 1
|
# generated using pymatgen
data_TeAsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24657300
_cell_length_b 6.24657300
_cell_length_c 6.24657300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAsIr
_chemical_formula_sum 'Te4 As4 Ir4'
_cell_volume 243.73924360
_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
Te Te0 1 0.12139100 0.62139100 0.87860900 1.0
Te Te1 1 0.62139100 0.87860900 0.12139100 1.0
Te Te2 1 0.87860900 0.12139100 0.62139100 1.0
Te Te3 1 0.37860900 0.37860900 0.37860900 1.0
As As4 1 0.87659100 0.37659100 0.12340900 1.0
As As5 1 0.37659100 0.12340900 0.87659100 1.0
As As6 1 0.12340900 0.87659100 0.37659100 1.0
As As7 1 0.62340900 0.62340900 0.62340900 1.0
Ir Ir8 1 0.48891100 0.98891100 0.51108900 1.0
Ir Ir9 1 0.98891100 0.51108900 0.48891100 1.0
Ir Ir10 1 0.51108900 0.48891100 0.98891100 1.0
Ir Ir11 1 0.01108900 0.01108900 0.01108900 1.0
|
[
[
0.7582777430429998,
3.881564243043,
5.488295256957
],
[
3.8815642430429995,
5.488295256957,
0.7582777430430006
],
[
5.488295256957,
0.758277743043,
3.8815642430430004
],
[
2.3650087569569997,
2.3650087569569997,
2.365008756957
],
[
5.475689672643,
2.352403172643,
0.7708833273570005
],
[
2.352403172643,
0.770883327357,
5.475689672643
],
[
0.7708833273569997,
5.475689672643,
2.352403172643
],
[
3.894169827356999,
3.8941698273569996,
3.8941698273570005
],
[
3.0540182520029995,
6.177304752003,
3.1925547479970007
],
[
6.177304752003,
3.192554747997,
3.0540182520030004
],
[
3.192554747997,
3.054018252003,
6.177304752003
],
[
0.069268247997,
0.069268247997,
0.069268247997
]
] |
[
[
6.246573,
0,
3.8249228150451395e-16
],
[
-3.8249228150451395e-16,
6.246573,
3.8249228150451395e-16
],
[
0,
0,
6.246573
]
] |
[
52,
52,
52,
52,
33,
33,
33,
33,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.574909
| 1.0847
| 0
| 198
| 198
|
[
"As",
"Ir",
"Te"
] |
mp-19783
|
mp-19783
|
GdAg2
|
# generated using pymatgen
data_GdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39824613
_cell_length_b 5.39824613
_cell_length_c 5.39824613
_cell_angle_alpha 139.24508221
_cell_angle_beta 139.24508221
_cell_angle_gamma 59.00134799
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg2
_chemical_formula_sum 'Gd1 Ag2'
_cell_volume 66.40146095
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.32761100 0.32761100 0.00000000 1
Ag Ag2 1 0.67238900 0.67238900 0.00000000 1
|
# generated using pymatgen
data_GdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75937400
_cell_length_b 3.75937400
_cell_length_c 9.39672599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg2
_chemical_formula_sum 'Gd2 Ag4'
_cell_volume 132.80292165
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.67238900 1.0
Ag Ag3 1 0.50000000 0.50000000 0.82761100 1.0
Ag Ag4 1 0.50000000 0.50000000 0.17238900 1.0
Ag Ag5 1 0.00000000 0.00000000 0.32761100 1.0
|
[
[
0,
0,
0
],
[
0.9952404159240525,
1.1434946015890424,
2.67934676282574
],
[
2.0426319873958985,
2.3469089611394454,
0.10084666758505235
]
] |
[
[
3.524108804892397,
0,
-1.3090263498331287
],
[
-0.48623640157244624,
3.490403562728488,
-1.3090263497560792
],
[
0,
0,
5.39824613
]
] |
[
64,
47,
47
] |
[
1,
1,
1
] | -0.285328
| 0
| 0
| 139
| 139
|
[
"Ag",
"Gd"
] |
mp-3141
|
mp-3141
|
ErInRh
|
# generated using pymatgen
data_ErInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49964740
_cell_length_b 7.49964740
_cell_length_c 3.91553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInRh
_chemical_formula_sum 'Er3 In3 Rh3'
_cell_volume 190.72297501
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.59430900 0.50000000 1
Er Er1 1 0.40569100 0.40569100 0.50000000 1
Er Er2 1 0.59430900 0.00000000 0.50000000 1
In In3 1 0.25808500 0.00000000 0.00000000 1
In In4 1 0.74191500 0.74191500 0.00000000 1
In In5 1 0.00000000 0.25808500 0.00000000 1
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49964740
_cell_length_b 7.49964740
_cell_length_c 3.91553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInRh
_chemical_formula_sum 'Er3 In3 Rh3'
_cell_volume 190.72296468
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.59430900 0.50000000 1.0
Er Er1 1 0.40569100 0.40569100 0.50000000 1.0
Er Er2 1 0.59430900 0.00000000 0.50000000 1.0
In In3 1 0.25808500 0.00000000 0.00000000 1.0
In In4 1 0.74191500 0.74191500 0.00000000 1.0
In In5 1 0.00000000 0.25808500 0.00000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9577655,
8.655572915763262e-16,
4.457107946646599
],
[
1.9577655000000012,
3.8599689134073585,
5.271093072988586
],
[
1.9577655000000012,
2.6349165980140707,
1.5212694852398647
],
[
1.8448543986322907e-15,
4.81865298420623,
2.7820500088533735
],
[
3.9155310000000005,
1.6762325272151997,
6.531873996792677
],
[
3.915531,
2.163774604157362e-16,
1.9355464992289995
],
[
8.288705124047411e-16,
2.164961837140476,
3.7498235016250163
],
[
3.915531000000002,
4.329923674280954,
-3.967499666209164e-7
],
[
1.9577655,
0,
1.1987856265280588e-16
]
] |
[
[
3.915531,
0,
2.3975712530561177e-16
],
[
2.486611537214224e-15,
6.49488551142143,
-3.7498242951249487
],
[
0,
0,
7.499647399999999
]
] |
[
68,
68,
68,
49,
49,
49,
45,
45,
45
] |
[
1,
1,
1
] | -0.753486
| 0
| 0
| 189
| 189
|
[
"Er",
"In",
"Rh"
] |
mp-569624
|
mp-569624
|
HfCr2
|
# generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03879880
_cell_length_b 5.03879880
_cell_length_c 8.09511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf4 Cr8'
_cell_volume 177.99484669
_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 0.33333300 0.66666700 0.43969300 1
Hf Hf1 1 0.66666700 0.33333300 0.56030700 1
Hf Hf2 1 0.66666700 0.33333300 0.93969300 1
Hf Hf3 1 0.33333300 0.66666700 0.06030700 1
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
Cr Cr6 1 0.83115700 0.16884300 0.25000000 1
Cr Cr7 1 0.83115700 0.66231500 0.25000000 1
Cr Cr8 1 0.33768500 0.16884300 0.25000000 1
Cr Cr9 1 0.16884300 0.83115700 0.75000000 1
Cr Cr10 1 0.16884300 0.33768500 0.75000000 1
Cr Cr11 1 0.66231500 0.83115700 0.75000000 1
|
# generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03879880
_cell_length_b 5.03879880
_cell_length_c 8.09511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf4 Cr8'
_cell_volume 177.99486537
_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 0.33333333 0.66666667 0.43969300 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56030700 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93969300 1.0
Hf Hf3 1 0.33333333 0.66666667 0.06030700 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.83115700 0.16884300 0.25000000 1.0
Cr Cr7 1 0.83115700 0.66231400 0.25000000 1.0
Cr Cr8 1 0.33768600 0.16884300 0.25000000 1.0
Cr Cr9 1 0.16884300 0.83115700 0.75000000 1.0
Cr Cr10 1 0.16884300 0.33768600 0.75000000 1.0
Cr Cr11 1 0.66231400 0.83115700 0.75000000 1.0
|
[
[
2.5193989982485143,
1.4545759991032832,
4.535747359077001
],
[
-3.8443248454849464e-17,
2.9091519982065663,
3.5593636409230003
],
[
-3.8443248454849464e-17,
2.9091519982065663,
0.48819185907700063
],
[
2.5193989982485143,
1.4545759991032832,
7.606919140923001
],
[
0,
0,
4.0475555
],
[
0,
0,
0
],
[
-2.922246993894217e-16,
1.4735698524995728,
6.0713332499999995
],
[
-1.2432528624636912,
3.626947434788059,
6.07133325
],
[
1.243252862463691,
3.6269474347880593,
6.07133325
],
[
2.519398998248514,
2.8901581448102753,
2.023777750000001
],
[
3.762651860712205,
0.7367805625217896,
2.023777750000001
],
[
1.2761461357848236,
0.7367805625217896,
2.0237777500000003
]
] |
[
[
5.038797996497029,
0,
1.4273753023272312e-15
],
[
-2.5193989982485143,
4.363727997309849,
3.0853744109837625e-16
],
[
0,
0,
8.095111
]
] |
[
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24
] |
[
1,
1,
1
] | -0.083759
| 0
| 0.01972
| 194
| 194
|
[
"Hf",
"Cr"
] |
mp-1040472
|
mp-1040472
|
KWO3
|
# generated using pymatgen
data_KWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01714900
_cell_length_b 4.01714900
_cell_length_c 4.01714900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KWO3
_chemical_formula_sum 'K1 W1 O3'
_cell_volume 64.82668610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
W W1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_KWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01714900
_cell_length_b 4.01714900
_cell_length_c 4.01714900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KWO3
_chemical_formula_sum 'K1 W1 O3'
_cell_volume 64.82668610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
W W1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0085745,
2.0085745,
2.0085745000000004
],
[
0,
0,
0
],
[
2.0085745,
0,
1.2298971661369976e-16
],
[
-1.2298971661369976e-16,
2.0085745,
1.2298971661369976e-16
],
[
0,
0,
2.0085745
]
] |
[
[
4.017149,
0,
2.4597943322739953e-16
],
[
-2.4597943322739953e-16,
4.017149,
2.4597943322739953e-16
],
[
0,
0,
4.017149
]
] |
[
19,
74,
8,
8,
8
] |
[
1,
1,
1
] | -2.137884
| 0
| 0.067684
| 221
| 221
|
[
"K",
"W",
"O"
] |
mp-1077263
|
mp-1077263
|
TiS2
|
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41676045
_cell_length_b 3.41676045
_cell_length_c 17.32996925
_cell_angle_alpha 83.68047196
_cell_angle_beta 83.68047196
_cell_angle_gamma 59.99747417
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti2 S4'
_cell_volume 173.78404944
_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 0.56437100 0.56437100 0.82979300 1
Ti Ti1 1 0.43562900 0.43562900 0.17020700 1
S S2 1 0.92745100 0.92745100 0.74719000 1
S S3 1 0.07254900 0.07254900 0.25281000 1
S S4 1 0.19940100 0.19940100 0.91211400 1
S S5 1 0.80059900 0.80059900 0.08788600 1
|
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91807801
_cell_length_b 3.41663000
_cell_length_c 17.32996925
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.30203405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti4 S8'
_cell_volume 347.56809987
_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 0.56437100 0.00000000 0.17020700 1.0
Ti Ti1 1 0.43562900 0.00000000 0.82979300 1.0
Ti Ti2 1 0.06437100 0.50000000 0.17020700 1.0
Ti Ti3 1 0.93562900 0.50000000 0.82979300 1.0
S S4 1 0.42745100 0.50000000 0.25281000 1.0
S S5 1 0.57254900 0.50000000 0.74719000 1.0
S S6 1 0.19940100 0.00000000 0.08788600 1.0
S S7 1 0.80059900 0.00000000 0.91211400 1.0
S S8 1 0.92745100 0.00000000 0.25281000 1.0
S S9 1 0.07254900 0.00000000 0.74719000 1.0
S S10 1 0.69940100 0.50000000 0.08788600 1.0
S S11 1 0.30059900 0.50000000 0.91211400 1.0
|
[
[
1.092223227502609,
1.666515365666853,
14.550540284029934
],
[
3.9967146919791894,
1.2863567090266612,
3.3759049265561982
],
[
2.917324315831029,
2.738644158546574,
13.35114413763707
],
[
2.171613603650769,
0.21422791614693978,
4.575301072949062
],
[
2.68148326638017,
0.5888056445659615,
16.04386239659269
],
[
2.4074546531016288,
2.3640664301275525,
1.882582813993441
]
] |
[
[
3.4037202767863692,
0,
0.2982285198929221
],
[
1.685217642695431,
2.952872074693515,
0.33756272640480806
],
[
0,
0,
17.290653964288403
]
] |
[
22,
22,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.603688
| 0
| 0.004457
| 12
| 12
|
[
"S",
"Ti"
] |
mp-1079641
|
mp-1079641
|
TiCrAs
|
# generated using pymatgen
data_TiCrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62503695
_cell_length_b 6.62503695
_cell_length_c 3.33175700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998954
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAs
_chemical_formula_sum 'Ti3 Cr3 As3'
_cell_volume 126.64282985
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.40479000 0.40479000 0.50000000 1
Ti Ti1 1 0.59521000 0.00000000 0.50000000 1
Ti Ti2 1 0.00000000 0.59521000 0.50000000 1
Cr Cr3 1 0.74262100 0.74262100 0.00000000 1
Cr Cr4 1 0.25737900 0.00000000 0.00000000 1
Cr Cr5 1 0.00000000 0.25737900 0.00000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TiCrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62503695
_cell_length_b 6.62503695
_cell_length_c 3.33175700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAs
_chemical_formula_sum 'Ti3 Cr3 As3'
_cell_volume 126.64281639
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.40479000 0.40479000 0.50000000 1.0
Ti Ti1 1 0.59521000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.59521000 0.50000000 1.0
Cr Cr3 1 0.74262100 0.74262100 0.00000000 1.0
Cr Cr4 1 0.25737900 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.25737900 0.00000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.6658785000000014,
3.414988152836865,
4.65339220505013
],
[
1.665878500000001,
2.3224627516117584,
1.3408739295031293
],
[
1.6658785,
1.5014313573529566e-16,
3.9432882430095004
],
[
5.653645009965272e-16,
1.4766993763360825,
5.772463987834626
],
[
3.331757000000002,
4.260751528112541,
2.4599450045740836
],
[
2.1966224944402114e-15,
5.7374509044486235,
-1.607374137283191
],
[
3.331757000000001,
1.912483634816208,
3.3125181258542535
],
[
3.3317570000000014,
3.824967269632416,
-6.982914940838661e-7
],
[
1.6658785,
0,
1.020056386396697e-16
]
] |
[
[
3.331757,
0,
2.040112772793394e-16
],
[
2.1966224944402114e-15,
5.7374509044486235,
-3.312519522437241
],
[
0,
0,
6.62503695
]
] |
[
22,
22,
22,
24,
24,
24,
33,
33,
33
] |
[
1,
1,
1
] | -0.588445
| 0
| 0.024971
| 189
| 189
|
[
"As",
"Cr",
"Ti"
] |
mp-1186606
|
mp-1186606
|
PmLuIn2
|
# generated using pymatgen
data_PmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35333149
_cell_length_b 5.35333149
_cell_length_c 5.35333149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLuIn2
_chemical_formula_sum 'Pm1 Lu1 In2'
_cell_volume 108.48193240
_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
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57075400
_cell_length_b 7.57075400
_cell_length_c 7.57075400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLuIn2
_chemical_formula_sum 'Pm4 Lu4 In8'
_cell_volume 433.92772909
_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
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.090747376812801,
2.185488429078865,
5.35333149
],
[
4.636121065219202,
3.278232643618297,
8.029997235
],
[
1.545373688406401,
1.0927442145394337,
2.6766657450000015
]
] |
[
[
4.636121065219201,
0,
2.6766657449999998
],
[
1.5453736884064015,
4.370976858157729,
2.6766657449999998
],
[
0,
0,
5.35333149
]
] |
[
61,
71,
49,
49
] |
[
1,
1,
1
] | -0.435129
| 0
| 0
| 225
| 225
|
[
"In",
"Lu",
"Pm"
] |
mp-32880
|
mp-32880
|
CuBr
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00468262
_cell_length_b 4.00468262
_cell_length_c 4.00468262
_cell_angle_alpha 118.50095002
_cell_angle_beta 118.50095002
_cell_angle_gamma 92.61665297
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu1 Br1'
_cell_volume 46.39061359
_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 0.25000000 0.75000000 0.50000000 1
Br Br1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09507601
_cell_length_b 4.09507601
_cell_length_c 5.53268801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu2 Br2'
_cell_volume 92.78122753
_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 0.75000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.25000000 1.0
Br Br2 1 0.00000000 0.00000000 0.00000000 1.0
Br Br3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.191245420304083,
0.8228853412103135,
2.002341309843259
],
[
0,
0,
0
]
] |
[
[
3.5193519330437675,
0,
-1.9109277493753585
],
[
-2.2737221848712026,
3.2915413648412555,
-0.1828271218762481
],
[
0,
0,
4.00468262
]
] |
[
29,
35
] |
[
1,
1,
1
] | -0.516577
| 0.4449
| 0.001042
| 119
| 119
|
[
"Cu",
"Br"
] |
mp-1225200
|
mp-1225200
|
FeCoSn2
|
# generated using pymatgen
data_FeCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33372500
_cell_length_b 5.16832500
_cell_length_c 9.39144501
_cell_angle_alpha 89.55755600
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSn2
_chemical_formula_sum 'Fe3 Co3 Sn6'
_cell_volume 210.34424584
_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
Fe Fe0 1 0.00000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.50000000 0.00000000 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.25370100 0.24957400 1
Co Co4 1 0.00000000 0.74629900 0.75042600 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.50000000 0.24888000 0.08682900 1
Sn Sn7 1 0.50000000 0.74905100 0.58779700 1
Sn Sn8 1 0.50000000 0.75112000 0.91317100 1
Sn Sn9 1 0.50000000 0.25094900 0.41220300 1
Sn Sn10 1 0.00000000 0.24658100 0.75053800 1
Sn Sn11 1 0.00000000 0.75341900 0.24946200 1
|
# generated using pymatgen
data_FeCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16832500
_cell_length_b 4.33372500
_cell_length_c 9.39144501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.44244400
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSn2
_chemical_formula_sum 'Fe3 Co3 Sn6'
_cell_volume 210.34424587
_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
Fe Fe0 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.25370100 0.00000000 0.75042600 1.0
Co Co4 1 0.74629900 0.00000000 0.24957400 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn6 1 0.24888000 0.50000000 0.91317100 1.0
Sn Sn7 1 0.74905100 0.50000000 0.41220300 1.0
Sn Sn8 1 0.75112000 0.50000000 0.08682900 1.0
Sn Sn9 1 0.25094900 0.50000000 0.58779700 1.0
Sn Sn10 1 0.24658100 0.00000000 0.24946200 1.0
Sn Sn11 1 0.75341900 0.00000000 0.75053800 1.0
|
[
[
-1.5822959890126443e-16,
2.5840854524166486,
4.715677479690344
],
[
-1.5822959890126443e-16,
2.5840854524166486,
0.01995497469034388
],
[
0,
0,
4.695722505
],
[
-8.028601494169938e-17,
1.3111701267271123,
2.3539856909935697
],
[
-2.361731828608295e-16,
3.857000778106185,
7.077369268387118
],
[
0,
0,
0
],
[
2.1668625,
1.286254374794911,
0.8253825669751558
],
[
2.1668624999999997,
3.871223584436286,
5.550157790036524
],
[
2.1668624999999997,
3.881916530038386,
8.605972392405532
],
[
2.1668625,
1.296947320397011,
3.8811971693441643
],
[
-7.803282545334536e-17,
1.2743727498846993,
7.0584773901436195
],
[
-2.3842637234918348e-16,
3.893798154948598,
2.3728775692370685
]
] |
[
[
4.333725,
0,
2.653641224817432e-16
],
[
-3.1645919780252886e-16,
5.168170904833297,
0.03990994938068776
],
[
0,
0,
9.39144501
]
] |
[
26,
26,
26,
27,
27,
27,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.030196
| 0
| 0.025384
| 10
| 10
|
[
"Co",
"Fe",
"Sn"
] |
mp-1189284
|
mp-1189284
|
CaV4(CoO4)3
|
# generated using pymatgen
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45709080
_cell_length_b 6.43308303
_cell_length_c 6.47381726
_cell_angle_alpha 70.50932687
_cell_angle_beta 70.24719178
_cell_angle_gamma 109.14413074
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV4(CoO4)3
_chemical_formula_sum 'Ca1 V4 Co3 O12'
_cell_volume 207.07367559
_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 0.99999800 0.99999800 0.00000000 1
V V1 1 0.00000100 0.50000200 0.99999800 1
V V2 1 0.49999600 0.49999400 0.49999700 1
V V3 1 0.49999500 0.99999500 0.00000400 1
V V4 1 0.00000300 0.00000100 0.49999900 1
Co Co5 1 0.50000100 0.00000100 0.50000000 1
Co Co6 1 0.50000100 0.50000000 0.00000000 1
Co Co7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.30343900 0.11314800 0.17967100 1
O O9 1 0.69656200 0.88685400 0.82032800 1
O O10 1 0.29605000 0.48459500 0.81906700 1
O O11 1 0.70395100 0.51540600 0.18093300 1
O O12 1 0.81602000 0.70607500 0.48314900 1
O O13 1 0.18398000 0.29392400 0.51685500 1
O O14 1 0.18341200 0.69818600 0.11953200 1
O O15 1 0.81658900 0.30181500 0.88046900 1
O O16 1 0.88457400 0.18130200 0.30049700 1
O O17 1 0.11542700 0.81870300 0.69949900 1
O O18 1 0.51530900 0.80923100 0.30485000 1
O O19 1 0.48469200 0.19077000 0.69515100 1
|
# generated using pymatgen
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45399298
_cell_length_b 7.45399298
_cell_length_c 7.45399298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV4(CoO4)3
_chemical_formula_sum 'Ca2 V8 Co6 O24'
_cell_volume 414.15884180
_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
V V2 1 0.25000000 0.75000000 0.25000000 1.0
V V3 1 0.25000000 0.25000000 0.75000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.75000000 0.75000000 1.0
V V6 1 0.75000000 0.25000000 0.75000000 1.0
V V7 1 0.75000000 0.75000000 0.25000000 1.0
V V8 1 0.75000000 0.75000000 0.75000000 1.0
V V9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
Co Co12 1 0.00000000 0.00000000 0.50000000 1.0
Co Co13 1 0.50000000 0.00000000 0.00000000 1.0
Co Co14 1 0.50000000 0.00000000 0.50000000 1.0
Co Co15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.79813100 0.68498100 1.0
O O17 1 0.00000000 0.70186900 0.81501900 1.0
O O18 1 0.00000000 0.29813100 0.81501900 1.0
O O19 1 0.50000000 0.20186900 0.68498100 1.0
O O20 1 0.31501900 0.50000000 0.79813100 1.0
O O21 1 0.18498100 0.00000000 0.70186900 1.0
O O22 1 0.18498100 0.00000000 0.29813100 1.0
O O23 1 0.31501900 0.50000000 0.20186900 1.0
O O24 1 0.20186900 0.68498100 0.50000000 1.0
O O25 1 0.29813100 0.81501900 0.00000000 1.0
O O26 1 0.70186900 0.81501900 0.00000000 1.0
O O27 1 0.79813100 0.68498100 0.50000000 1.0
O O28 1 0.00000000 0.29813100 0.18498100 1.0
O O29 1 0.50000000 0.20186900 0.31501900 1.0
O O30 1 0.50000000 0.79813100 0.31501900 1.0
O O31 1 0.00000000 0.70186900 0.18498100 1.0
O O32 1 0.81501900 0.00000000 0.29813100 1.0
O O33 1 0.68498100 0.50000000 0.20186900 1.0
O O34 1 0.68498100 0.50000000 0.79813100 1.0
O O35 1 0.81501900 0.00000000 0.70186900 1.0
O O36 1 0.70186900 0.18498100 0.00000000 1.0
O O37 1 0.79813100 0.31501900 0.50000000 1.0
O O38 1 0.20186900 0.31501900 0.50000000 1.0
O O39 1 0.29813100 0.18498100 0.00000000 1.0
|
[
[
3.04596748523604,
5.276871140776844,
2.187901018411616
],
[
0.007329869800846385,
5.276860587034562,
3.242758298137463
],
[
4.5616000508433485,
2.6384197397749998,
3.2676297996328407
],
[
6.077293462805383,
0.000021107484562369606,
1.1188309685347677
],
[
1.5229928512617115,
2.6384302935172816,
1.093969930256402
],
[
1.5229958972413506,
2.638435570388422,
-2.134586196015485
],
[
0.007323807136795039,
5.276871140776844,
0.014221493359781597
],
[
-1.5156660127928898,
2.6384355703884217,
2.1488055796738195
],
[
1.2349098681949608,
0.9481007147345164,
2.113728602110011
],
[
1.811078880308101,
4.328765149171186,
0.074181160858506
],
[
-0.6374154132480623,
4.322111014662668,
-1.6660737497496303
],
[
3.6834011304190994,
0.9547601261141764,
3.8539878103293073
],
[
-0.31461181424755047,
2.5495150147951913,
0.4892048221959797
],
[
3.360597560713816,
2.7273772334662154,
1.6987157523346417
],
[
4.607185960762158,
0.630754961199337,
-0.02713085224012649
],
[
-1.561197197611482,
4.646121456448648,
2.215047100729517
],
[
2.0171365034073583,
1.5856839471900197,
-0.4703489491874615
],
[
1.028861339091781,
3.6911660861022613,
2.658245819322501
],
[
-0.23079577589417624,
1.608654167265821,
4.396846914305255
],
[
3.2767845390448525,
3.668222250382164,
-2.2089306658158643
]
] |
[
[
6.0773116654451504,
0,
-2.1097014461573163
],
[
-3.0313320255857805,
5.276871140776845,
-2.15947964065236
],
[
0,
0,
6.4570908000000005
]
] |
[
20,
23,
23,
23,
23,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.205271
| 0
| 0.051663
| 204
| 204
|
[
"Ca",
"Co",
"O",
"V"
] |
mp-1211342
|
mp-1211342
|
KSc(SO4)2
|
# generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04417475
_cell_length_b 5.04417475
_cell_length_c 8.18278592
_cell_angle_alpha 86.06231549
_cell_angle_beta 86.06231549
_cell_angle_gamma 64.30788345
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc(SO4)2
_chemical_formula_sum 'K1 Sc1 S2 O8'
_cell_volume 186.99875931
_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 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.36947000 0.36947000 0.79752200 1
S S3 1 0.63053000 0.63053000 0.20247800 1
O O4 1 0.31353200 0.31353200 0.63380200 1
O O5 1 0.68646800 0.68646800 0.36619800 1
O O6 1 0.69540900 0.24349800 0.81966100 1
O O7 1 0.30459100 0.75650200 0.18033900 1
O O8 1 0.75650200 0.30459100 0.18033900 1
O O9 1 0.24349800 0.69540900 0.81966100 1
O O10 1 0.24015000 0.24015000 0.93109700 1
O O11 1 0.75985000 0.75985000 0.06890300 1
|
# generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54101112
_cell_length_b 5.36897800
_cell_length_c 8.18278592
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.65250868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc(SO4)2
_chemical_formula_sum 'K2 Sc2 S4 O16'
_cell_volume 373.99751863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.63053000 0.00000000 0.79752200 1.0
S S5 1 0.36947000 0.00000000 0.20247800 1.0
S S6 1 0.13053000 0.50000000 0.79752200 1.0
S S7 1 0.86947000 0.50000000 0.20247800 1.0
O O8 1 0.68646800 0.00000000 0.63380200 1.0
O O9 1 0.31353200 0.00000000 0.36619800 1.0
O O10 1 0.53054650 0.77404450 0.81966100 1.0
O O11 1 0.46945350 0.22595550 0.18033900 1.0
O O12 1 0.46945350 0.77404450 0.18033900 1.0
O O13 1 0.53054650 0.22595550 0.81966100 1.0
O O14 1 0.75985000 0.00000000 0.93109700 1.0
O O15 1 0.24015000 0.00000000 0.06890300 1.0
O O16 1 0.18646800 0.50000000 0.63380200 1.0
O O17 1 0.81353200 0.50000000 0.36619800 1.0
O O18 1 0.03054650 0.27404450 0.81966100 1.0
O O19 1 0.96945350 0.72595550 0.18033900 1.0
O O20 1 0.96945350 0.27404450 0.18033900 1.0
O O21 1 0.03054650 0.72595550 0.81966100 1.0
O O22 1 0.25985000 0.50000000 0.93109700 1.0
O O23 1 0.74015000 0.50000000 0.06890300 1.0
|
[
[
0,
0,
4.09139296
],
[
0,
0,
0
],
[
4.540084004429644,
2.8633840771874524,
2.0936538396946434
],
[
2.660341041848319,
1.6778496106425516,
6.7819138863810124
],
[
4.942861380668342,
3.117411607217288,
3.4720923791853027
],
[
2.2575636656096223,
1.4238220806127164,
5.403475346890352
],
[
4.467321526519507,
1.383218910209829,
1.8432283925039983
],
[
2.733103519758457,
3.158014777620176,
7.032339333571657
],
[
4.027425959167247,
1.1057813205192302,
7.032339333571657
],
[
3.1729990871107163,
3.435452367310775,
1.8432283925039983
],
[
5.471242971414311,
3.4506564176976293,
1.090228753592346
],
[
1.7291820748636528,
1.0905772701323753,
7.785338972483309
]
] |
[
[
5.032267108454222,
0,
0.346390903037827
],
[
2.1681579378237426,
4.5412336878300055,
0.346390903037827
],
[
0,
0,
8.18278592
]
] |
[
19,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.594842
| 4.2783
| 0
| 12
| 12
|
[
"K",
"O",
"S",
"Sc"
] |
mp-10442
|
mp-10442
|
Eu(Cu2As)2
|
# generated using pymatgen
data_Eu(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03743005
_cell_length_b 8.03743005
_cell_length_c 8.03743034
_cell_angle_alpha 30.06291096
_cell_angle_beta 30.06291096
_cell_angle_gamma 30.06291295
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Cu2As)2
_chemical_formula_sum 'Eu1 Cu4 As2'
_cell_volume 115.42737674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.43899400 0.43899400 0.43899400 1
Cu Cu2 1 0.14569600 0.14569600 0.14569600 1
Cu Cu3 1 0.56100600 0.56100600 0.56100600 1
Cu Cu4 1 0.85430400 0.85430400 0.85430400 1
As As5 1 0.25232800 0.25232800 0.25232800 1
As As6 1 0.74767200 0.74767200 0.74767200 1
|
# generated using pymatgen
data_Eu(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900390
_cell_length_b 4.16900390
_cell_length_c 23.00566822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Cu2As)2
_chemical_formula_sum 'Eu3 Cu12 As6'
_cell_volume 346.28213573
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu2 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu3 1 0.33333333 0.66666667 0.10566067 1.0
Cu Cu4 1 0.00000000 0.00000000 0.14569600 1.0
Cu Cu5 1 0.33333333 0.66666667 0.22767267 1.0
Cu Cu6 1 0.66666667 0.33333333 0.18763733 1.0
Cu Cu7 1 0.00000000 0.00000000 0.43899400 1.0
Cu Cu8 1 0.66666667 0.33333333 0.47902933 1.0
Cu Cu9 1 0.00000000 0.00000000 0.56100600 1.0
Cu Cu10 1 0.33333333 0.66666667 0.52097067 1.0
Cu Cu11 1 0.66666667 0.33333333 0.77232733 1.0
Cu Cu12 1 0.33333333 0.66666667 0.81236267 1.0
Cu Cu13 1 0.66666667 0.33333333 0.89433933 1.0
Cu Cu14 1 0.00000000 0.00000000 0.85430400 1.0
As As15 1 0.00000000 0.00000000 0.25232800 1.0
As As16 1 0.66666667 0.33333333 0.08100533 1.0
As As17 1 0.66666667 0.33333333 0.58566133 1.0
As As18 1 0.33333333 0.66666667 0.41433867 1.0
As As19 1 0.33333333 0.66666667 0.91899467 1.0
As As20 1 0.00000000 0.00000000 0.74767200 1.0
|
[
[
0,
0,
0
],
[
2.587587589748617,
1.5658064709810848,
6.4390152383279275
],
[
0.858784314765155,
0.5196693795269642,
4.839427320665216
],
[
3.3067699407611784,
2.000999615163794,
3.760872088240925
],
[
5.03557321574464,
3.047136706617915,
5.360460005903638
],
[
1.4873114469584756,
0.900005046104765,
2.4988726180123857
],
[
4.40704608355132,
2.6668010400401143,
7.701014708556468
]
] |
[
[
4.026355383767537,
0,
1.0812284932844263
],
[
1.8680021467422578,
3.566806086144879,
1.0812284932844263
],
[
0,
0,
8.03743034
]
] |
[
63,
29,
29,
29,
29,
33,
33
] |
[
1,
1,
1
] | -0.373243
| 0
| 0
| 166
| 166
|
[
"As",
"Cu",
"Eu"
] |
mp-6676
|
mp-6676
|
Sr2HoRuO6
|
# generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86291100
_cell_length_b 5.80520900
_cell_length_c 10.04311277
_cell_angle_alpha 55.05516692
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoRuO6
_chemical_formula_sum 'Sr4 Ho2 Ru2 O12'
_cell_volume 280.19250735
_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 0.03573800 0.24111300 0.75065000 1
Sr Sr1 1 0.53573800 0.75888700 0.74935000 1
Sr Sr2 1 0.46426200 0.24111300 0.25065000 1
Sr Sr3 1 0.96426200 0.75888700 0.24935000 1
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1
Ho Ho5 1 0.00000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.01886500 0.30860300 0.26520800 1
O O9 1 0.51886500 0.69139700 0.23479200 1
O O10 1 0.98113500 0.69139700 0.73479200 1
O O11 1 0.48113500 0.30860300 0.76520800 1
O O12 1 0.72819200 0.84215700 0.45977200 1
O O13 1 0.22819200 0.15784300 0.04022800 1
O O14 1 0.27180800 0.15784300 0.54022800 1
O O15 1 0.77180800 0.84215700 0.95977200 1
O O16 1 0.29920200 0.76778100 0.96177700 1
O O17 1 0.79920200 0.23221900 0.53822300 1
O O18 1 0.70079800 0.23221900 0.03822300 1
O O19 1 0.20079800 0.76778100 0.46177700 1
|
# generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80520900
_cell_length_b 5.86291100
_cell_length_c 10.04311277
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94483308
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoRuO6
_chemical_formula_sum 'Sr4 Ho2 Ru2 O12'
_cell_volume 280.19250737
_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 0.75888700 0.96426200 0.75065000 1.0
Sr Sr1 1 0.24111300 0.46426200 0.74935000 1.0
Sr Sr2 1 0.75888700 0.53573800 0.25065000 1.0
Sr Sr3 1 0.24111300 0.03573800 0.24935000 1.0
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69139700 0.98113500 0.26520800 1.0
O O9 1 0.30860300 0.48113500 0.23479200 1.0
O O10 1 0.30860300 0.01886500 0.73479200 1.0
O O11 1 0.69139700 0.51886500 0.76520800 1.0
O O12 1 0.15784300 0.27180800 0.45977200 1.0
O O13 1 0.84215700 0.77180800 0.04022800 1.0
O O14 1 0.84215700 0.72819200 0.54022800 1.0
O O15 1 0.15784300 0.22819200 0.95977200 1.0
O O16 1 0.23221900 0.70079800 0.96177700 1.0
O O17 1 0.76778100 0.20079800 0.53822300 1.0
O O18 1 0.76778100 0.29920200 0.03822300 1.0
O O19 1 0.23221900 0.79920200 0.46177700 1.0
|
[
[
5.757273796981926,
0.20952871331800002,
2.089599193324311
],
[
2.95036169201382,
3.1409842133180006,
2.0823533694727376
],
[
2.8547286339833438,
2.7219267866820003,
6.187313202926225
],
[
0.0478165290152373,
5.6533822866820005,
6.180067379074653
],
[
5.805090325997164,
2.9314555,
4.153392924498265
],
[
2.9025451629985826,
5.074334099901675e-33,
0.018559638298783147
],
[
2.902545162998582,
0,
4.134833286199481
],
[
5.805090325997165,
2.9314555,
0.0371192765975664
],
[
3.331024685050759,
0.11060381601500001,
6.070509341800226
],
[
5.376610803944988,
3.0420593160150005,
6.3339905167982185
],
[
2.474065640946405,
5.752307183985001,
2.199157230598738
],
[
0.428479522052177,
2.820851683985,
1.9356760556007446
],
[
1.7527251170379985,
4.269324886912,
4.458659946580023
],
[
1.1498200459605845,
1.3378693869120002,
7.9087206354208535
],
[
4.052365208959167,
1.593586113088,
3.811006625818939
],
[
4.65527028003658,
4.525041613088001,
0.3609459369781098
],
[
4.23515008805384,
1.7541946970220006,
0.34175332048338414
],
[
4.472485400941908,
4.685650197022,
3.8301992423136637
],
[
1.569940237943325,
4.108716302978,
7.927913251915578
],
[
1.3326049250552567,
1.1772608029779998,
4.439467330085299
]
] |
[
[
5.805090325997165,
0,
0.03711927659756622
],
[
-3.589997594917904e-16,
5.862911,
3.589997594917904e-16
],
[
0,
0,
8.232547295801396
]
] |
[
38,
38,
38,
38,
67,
67,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.869096
| 0
| 0
| 14
| 14
|
[
"Ho",
"O",
"Ru",
"Sr"
] |
mp-999450
|
mp-999450
|
NaSmSe2
|
# generated using pymatgen
data_NaSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39402539
_cell_length_b 7.39402539
_cell_length_c 7.39402544
_cell_angle_alpha 33.27149761
_cell_angle_beta 33.27149761
_cell_angle_gamma 33.27150177
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmSe2
_chemical_formula_sum 'Na1 Sm1 Se2'
_cell_volume 108.31911178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.75505700 0.75505700 0.75505700 1
Se Se3 1 0.24494300 0.24494300 0.24494300 1
|
# generated using pymatgen
data_NaSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23361575
_cell_length_b 4.23361575
_cell_length_c 20.93499464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmSe2
_chemical_formula_sum 'Na3 Sm3 Se6'
_cell_volume 324.95734834
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm4 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm5 1 0.66666667 0.33333333 0.83333333 1.0
Se Se6 1 0.66666667 0.33333333 0.08839033 1.0
Se Se7 1 0.00000000 0.00000000 0.24494300 1.0
Se Se8 1 0.33333333 0.66666667 0.42172367 1.0
Se Se9 1 0.66666667 0.33333333 0.57827633 1.0
Se Se10 1 0.00000000 0.00000000 0.75505700 1.0
Se Se11 1 0.33333333 0.66666667 0.91160967 1.0
|
[
[
0,
0,
0
],
[
2.9517740772548438,
1.8057261882483755,
4.909038638187759
],
[
4.457515358899622,
2.7268523970405067,
7.263641627467949
],
[
1.4460327956100665,
0.8845999794562436,
2.5544356489075692
]
] |
[
[
4.056413857125265,
0,
1.2120259181877593
],
[
1.8471342973844225,
3.61145237649675,
1.2120259181877593
],
[
0,
0,
7.39402544
]
] |
[
11,
62,
34,
34
] |
[
1,
1,
1
] | -1.924044
| 0.066
| 0
| 166
| 166
|
[
"Na",
"Sm",
"Se"
] |
mp-22794
|
mp-22794
|
TmGeRh
|
# generated using pymatgen
data_TmGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28738600
_cell_length_b 6.85110600
_cell_length_c 7.54098300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeRh
_chemical_formula_sum 'Tm4 Ge4 Rh4'
_cell_volume 221.50382704
_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 0.25000000 0.00365600 0.80454200 1
Tm Tm1 1 0.75000000 0.99634400 0.19545800 1
Tm Tm2 1 0.25000000 0.50365600 0.69545800 1
Tm Tm3 1 0.75000000 0.49634400 0.30454200 1
Ge Ge4 1 0.25000000 0.28613100 0.10689600 1
Ge Ge5 1 0.75000000 0.71386900 0.89310400 1
Ge Ge6 1 0.25000000 0.78613100 0.39310400 1
Ge Ge7 1 0.75000000 0.21386900 0.60689600 1
Rh Rh8 1 0.75000000 0.84300700 0.56674500 1
Rh Rh9 1 0.25000000 0.15699300 0.43325500 1
Rh Rh10 1 0.75000000 0.34300700 0.93325500 1
Rh Rh11 1 0.25000000 0.65699300 0.06674500 1
|
# generated using pymatgen
data_TmGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28738600
_cell_length_b 6.85110600
_cell_length_c 7.54098300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeRh
_chemical_formula_sum 'Tm4 Ge4 Rh4'
_cell_volume 221.50382704
_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 0.25000000 0.00365600 0.19545800 1.0
Tm Tm1 1 0.75000000 0.99634400 0.80454200 1.0
Tm Tm2 1 0.25000000 0.50365600 0.30454200 1.0
Tm Tm3 1 0.75000000 0.49634400 0.69545800 1.0
Ge Ge4 1 0.25000000 0.28613100 0.89310400 1.0
Ge Ge5 1 0.75000000 0.71386900 0.10689600 1.0
Ge Ge6 1 0.25000000 0.78613100 0.60689600 1.0
Ge Ge7 1 0.75000000 0.21386900 0.39310400 1.0
Rh Rh8 1 0.75000000 0.84300700 0.43325500 1.0
Rh Rh9 1 0.25000000 0.15699300 0.56674500 1.0
Rh Rh10 1 0.75000000 0.34300700 0.06674500 1.0
Rh Rh11 1 0.25000000 0.65699300 0.93325500 1.0
|
[
[
1.0718465,
0.025047643536,
6.067037544785999
],
[
3.2155394999999993,
6.826058356463999,
1.4739454552140006
],
[
1.0718464999999997,
3.4506006435359997,
5.244436955214001
],
[
3.2155394999999998,
3.400505356464,
2.296546044786
],
[
1.0718464999999997,
1.960313810886,
0.8061009187680002
],
[
3.2155394999999993,
4.890792189113999,
6.7348820812320005
],
[
1.0718464999999997,
5.385866810886,
2.964390581232
],
[
3.2155394999999998,
1.465239189114,
4.5765924187680005
],
[
3.2155394999999993,
5.7755303157419995,
4.273814410335
],
[
1.0718465,
1.075575684258,
3.2671685896650002
],
[
3.2155394999999998,
2.349977315742,
7.037660089665
],
[
1.0718464999999997,
4.501128684258,
0.5033229103350003
]
] |
[
[
4.287386,
0,
2.625266770804587e-16
],
[
-4.195092516759613e-16,
6.851106,
4.195092516759613e-16
],
[
0,
0,
7.540983
]
] |
[
69,
69,
69,
69,
32,
32,
32,
32,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.993549
| 0
| 0
| 62
| 62
|
[
"Ge",
"Rh",
"Tm"
] |
mp-995190
|
mp-995190
|
KCaSiHO4
|
# generated using pymatgen
data_KCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53915700
_cell_length_b 5.60810300
_cell_length_c 5.65630045
_cell_angle_alpha 61.40153414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaSiHO4
_chemical_formula_sum 'K2 Ca2 Si2 H2 O8'
_cell_volume 209.97310672
_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 0.76682200 0.35419600 0.27919400 1
K K1 1 0.26682200 0.64580400 0.72080600 1
Ca Ca2 1 0.51506200 0.99519100 0.99295900 1
Ca Ca3 1 0.01506200 0.00480900 0.00704100 1
Si Si4 1 0.75458000 0.68109100 0.62455100 1
Si Si5 1 0.25458000 0.31890900 0.37544900 1
H H6 1 0.99746300 0.95989900 0.53511900 1
H H7 1 0.49746300 0.04010100 0.46488100 1
O O8 1 0.76197800 0.34898800 0.78405700 1
O O9 1 0.26197800 0.65101200 0.21594300 1
O O10 1 0.75976300 0.81241800 0.29440300 1
O O11 1 0.25976300 0.18758200 0.70559700 1
O O12 1 0.58962600 0.80886700 0.71804500 1
O O13 1 0.08962600 0.19113300 0.28195500 1
O O14 1 0.93770500 0.80843100 0.70635300 1
O O15 1 0.43770500 0.19156900 0.29364700 1
|
# generated using pymatgen
data_KCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60810300
_cell_length_b 7.53915700
_cell_length_c 5.65630045
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.59846586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaSiHO4
_chemical_formula_sum 'K2 Ca2 Si2 H2 O8'
_cell_volume 209.97310655
_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 0.64580400 0.23317800 0.27919400 1.0
K K1 1 0.35419600 0.73317800 0.72080600 1.0
Ca Ca2 1 0.00480900 0.48493800 0.99295900 1.0
Ca Ca3 1 0.99519100 0.98493800 0.00704100 1.0
Si Si4 1 0.31890900 0.24542000 0.62455100 1.0
Si Si5 1 0.68109100 0.74542000 0.37544900 1.0
H H6 1 0.04010100 0.00253700 0.53511900 1.0
H H7 1 0.95989900 0.50253700 0.46488100 1.0
O O8 1 0.65101200 0.23802200 0.78405700 1.0
O O9 1 0.34898800 0.73802200 0.21594300 1.0
O O10 1 0.18758200 0.24023700 0.29440300 1.0
O O11 1 0.81241800 0.74023700 0.70559700 1.0
O O12 1 0.19113300 0.41037400 0.71804500 1.0
O O13 1 0.80886700 0.91037400 0.28195500 1.0
O O14 1 0.19156900 0.06229500 0.70635300 1.0
O O15 1 0.80843100 0.56229500 0.29364700 1.0
|
[
[
2.865819828841931,
1.3865354752448198,
1.7579655509460013
],
[
0.03479117286989331,
3.57967252078955,
5.527544050946001
],
[
-2.6614591798012284,
4.931240925534292,
3.656023717266001
],
[
5.562070181513053,
0.034967070500077996,
7.425602217266
],
[
0.09750768460412187,
3.1016501701312618,
1.850259910940001
],
[
2.803103317107703,
1.8645578259031081,
5.619838410940001
],
[
-1.2239398722289698,
2.6575122566299165,
0.019126841309001122
],
[
4.124550873940795,
2.308695739404454,
3.788705341309001
],
[
1.5281142965341676,
3.8937901427467203,
1.7944852274540002
],
[
1.3724967051776564,
1.0724178532876498,
5.564063727454001
],
[
0.25488541017396643,
1.4620665326565065,
1.8111844602090013
],
[
2.645725591537858,
3.504141463377863,
5.580762960209001
],
[
-0.8722075412118327,
3.565960820512499,
3.0938740147180015
],
[
3.7728185429236567,
1.400247175521871,
6.863452514718001
],
[
-0.8381064118598476,
3.5078959166228656,
0.46965178531500024
],
[
3.7387174135716728,
1.4583120794115045,
4.239230285315
]
] |
[
[
5.608103,
0,
3.4339726941193345e-16
],
[
-2.707491998288175,
4.9662079960343695,
3.4634851205541167e-16
],
[
0,
0,
7.539157
]
] |
[
19,
19,
20,
20,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.756384
| 4.3537
| 0.015675
| 4
| 4
|
[
"Ca",
"H",
"K",
"O",
"Si"
] |
mp-18127
|
mp-18127
|
Sr(Ni2Sn)2
|
# generated using pymatgen
data_Sr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80614309
_cell_length_b 6.80614309
_cell_length_c 6.80614309
_cell_angle_alpha 109.19207959
_cell_angle_beta 109.19207959
_cell_angle_gamma 110.03095687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(Ni2Sn)2
_chemical_formula_sum 'Sr2 Ni8 Sn4'
_cell_volume 242.68906728
_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 0.25000000 0.25000000 0.00000000 1
Sr Sr1 1 0.75000000 0.75000000 0.00000000 1
Ni Ni2 1 0.20149600 0.97396500 0.50000000 1
Ni Ni3 1 0.70149600 0.20149600 0.22753100 1
Ni Ni4 1 0.97396500 0.47396500 0.77246900 1
Ni Ni5 1 0.47396500 0.70149600 0.50000000 1
Ni Ni6 1 0.52603500 0.29850400 0.50000000 1
Ni Ni7 1 0.29850400 0.79850400 0.77246900 1
Ni Ni8 1 0.79850400 0.02603500 0.50000000 1
Ni Ni9 1 0.02603500 0.52603500 0.22753100 1
Sn Sn10 1 0.84024500 0.65975500 0.50000000 1
Sn Sn11 1 0.65975500 0.15975500 0.81951100 1
Sn Sn12 1 0.34024500 0.84024500 0.18048900 1
Sn Sn13 1 0.15975500 0.34024500 0.50000000 1
|
# generated using pymatgen
data_Sr(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88610800
_cell_length_b 7.88610800
_cell_length_c 7.80467400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(Ni2Sn)2
_chemical_formula_sum 'Sr4 Ni16 Sn8'
_cell_volume 485.37813469
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.75000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.25000000 1.0
Ni Ni4 1 0.63623450 0.86376550 0.16226950 1.0
Ni Ni5 1 0.86376550 0.36376550 0.16226950 1.0
Ni Ni6 1 0.13623450 0.63623450 0.16226950 1.0
Ni Ni7 1 0.36376550 0.13623450 0.16226950 1.0
Ni Ni8 1 0.13623450 0.36376550 0.33773050 1.0
Ni Ni9 1 0.63623450 0.13623450 0.33773050 1.0
Ni Ni10 1 0.86376550 0.63623450 0.33773050 1.0
Ni Ni11 1 0.36376550 0.86376550 0.33773050 1.0
Ni Ni12 1 0.13623450 0.36376550 0.66226950 1.0
Ni Ni13 1 0.36376550 0.86376550 0.66226950 1.0
Ni Ni14 1 0.63623450 0.13623450 0.66226950 1.0
Ni Ni15 1 0.86376550 0.63623450 0.66226950 1.0
Ni Ni16 1 0.63623450 0.86376550 0.83773050 1.0
Ni Ni17 1 0.13623450 0.63623450 0.83773050 1.0
Ni Ni18 1 0.36376550 0.13623450 0.83773050 1.0
Ni Ni19 1 0.86376550 0.36376550 0.83773050 1.0
Sn Sn20 1 0.15975500 0.34024500 0.00000000 1.0
Sn Sn21 1 0.15975500 0.65975500 0.50000000 1.0
Sn Sn22 1 0.34024500 0.84024500 0.00000000 1.0
Sn Sn23 1 0.34024500 0.15975500 0.50000000 1.0
Sn Sn24 1 0.65975500 0.84024500 0.50000000 1.0
Sn Sn25 1 0.65975500 0.15975500 0.00000000 1.0
Sn Sn26 1 0.84024500 0.34024500 0.50000000 1.0
Sn Sn27 1 0.84024500 0.65975500 0.00000000 1.0
|
[
[
-0.7951439398477587,
1.3868262610260647,
1.118712453003413
],
[
-2.385431819543276,
4.160478783078194,
3.356137359010239
],
[
1.7064534422058186,
2.629228435228874,
2.5508182813765354
],
[
1.867560890981364,
5.402880957281004,
-0.7730658278413218
],
[
-0.7686214693752457,
3.891412299218961,
-0.7730658276430824
],
[
2.573061738791335,
1.117759777166831,
5.040486431125409
],
[
0.6742325658288113,
4.429545266937426,
-2.803061525482365
],
[
1.3797334136387824,
0.1444240868232537,
3.0104907334843647
],
[
1.5408408624143264,
2.918076608875383,
-0.31339337573349263
],
[
4.015915773995391,
1.6558927448852976,
3.010490733286124
],
[
2.705822151564076,
0.8862097173208754,
0.8246079448470359
],
[
0.07798802130507018,
1.8874372574262086,
4.521781760512848
],
[
3.1693062833150756,
3.659867786678049,
-2.284356854869806
],
[
0.5414721530560691,
4.661095326783382,
1.4128169607960064
]
] |
[
[
6.427870064011181,
0,
-2.23742490637061
],
[
-3.1805757593910355,
5.547305044104259,
-2.331293277986348
],
[
0,
0,
6.80614309
]
] |
[
38,
38,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.316537
| 0
| 0
| 140
| 140
|
[
"Ni",
"Sn",
"Sr"
] |
mp-1239131
|
mp-1239131
|
HfCrCuS4
|
# generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57334700
_cell_length_b 6.03737200
_cell_length_c 11.68865396
_cell_angle_alpha 89.34235622
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf2 Cr2 Cu2 S8'
_cell_volume 252.15002791
_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 0.50000000 0.51326600 0.74406800 1
Hf Hf1 1 0.50000000 0.48673400 0.25593200 1
Cr Cr2 1 0.00000000 0.01300900 0.24299400 1
Cr Cr3 1 0.00000000 0.98699100 0.75700600 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
S S6 1 0.50000000 0.16285000 0.12481300 1
S S7 1 0.50000000 0.83715000 0.87518700 1
S S8 1 0.00000000 0.67816800 0.61879100 1
S S9 1 0.00000000 0.32183200 0.38120900 1
S S10 1 0.00000000 0.67523300 0.12923600 1
S S11 1 0.00000000 0.32476700 0.87076400 1
S S12 1 0.50000000 0.14634100 0.63795800 1
S S13 1 0.50000000 0.85365900 0.36204200 1
|
# generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03737200
_cell_length_b 3.57334700
_cell_length_c 11.68865396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.65764378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf2 Cr2 Cu2 S8'
_cell_volume 252.15002800
_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 0.51326600 0.50000000 0.25593200 1.0
Hf Hf1 1 0.48673400 0.50000000 0.74406800 1.0
Cr Cr2 1 0.01300900 0.00000000 0.75700600 1.0
Cr Cr3 1 0.98699100 0.00000000 0.24299400 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.16285000 0.50000000 0.87518700 1.0
S S7 1 0.83715000 0.50000000 0.12481300 1.0
S S8 1 0.67816800 0.00000000 0.38120900 1.0
S S9 1 0.32183200 0.00000000 0.61879100 1.0
S S10 1 0.67523300 0.00000000 0.87076400 1.0
S S11 1 0.32476700 0.00000000 0.12923600 1.0
S S12 1 0.14634100 0.50000000 0.36204200 1.0
S S13 1 0.85365900 0.50000000 0.63795800 1.0
|
[
[
1.7866734999999998,
2.93840065172168,
8.663424786053909
],
[
1.7866734999999998,
3.0985736540011173,
2.955933442282861
],
[
3.5733469999999996,
5.958439306979649,
2.771878516866218
],
[
3.573347,
0.07853499874314816,
8.847479711470553
],
[
1.7866734999999998,
3.0184871528613986,
-0.03464786583161441
],
[
0,
0,
5.84432698
],
[
1.7866734999999998,
5.05385304003584,
1.4008850449476078
],
[
1.7866734999999996,
0.9831212656869578,
10.218473183389163
],
[
3.573347,
1.9428915147593793,
7.21053228864972
],
[
-2.506902692698806e-16,
4.094082790963418,
4.408825939687051
],
[
3.573347,
1.9606100343466752,
1.4880899162894883
],
[
3.5733469999999996,
4.0763642713761215,
10.13126831204728
],
[
1.7866734999999998,
5.1535174488490165,
7.397715378017779
],
[
1.7866734999999996,
0.8834568568737802,
4.2216428503189904
]
] |
[
[
3.573347,
0,
2.1880439828963985e-16
],
[
-3.6965806300191194e-16,
6.036974305722797,
-0.06929573166322904
],
[
0,
0,
11.68865396
]
] |
[
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.212095
| 0
| 0.076158
| 10
| 10
|
[
"Cr",
"Cu",
"Hf",
"S"
] |
mp-567336
|
mp-567336
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33289153
_cell_length_b 4.33289153
_cell_length_c 29.63997600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999281
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 481.90800963
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.66666700 0.33333300 0.74998200 1
Cd Cd2 1 0.33333300 0.66666700 0.25001800 1
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.00000000 0.00000000 0.30831900 1
I I5 1 0.66666700 0.33333300 0.44172900 1
I I6 1 0.00000000 0.00000000 0.69168100 1
I I7 1 0.33333300 0.66666700 0.55827100 1
I I8 1 0.33333300 0.66666700 0.80826200 1
I I9 1 0.66666700 0.33333300 0.94172000 1
I I10 1 0.66666700 0.33333300 0.19173800 1
I I11 1 0.33333300 0.66666700 0.05828000 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33289153
_cell_length_b 4.33289153
_cell_length_c 29.63997600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 481.90797493
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.74998200 1.0
Cd Cd2 1 0.33333333 0.66666667 0.25001800 1.0
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.00000000 0.00000000 0.30831900 1.0
I I5 1 0.66666667 0.33333333 0.44172900 1.0
I I6 1 0.00000000 0.00000000 0.69168100 1.0
I I7 1 0.33333333 0.66666667 0.55827100 1.0
I I8 1 0.33333333 0.66666667 0.80826200 1.0
I I9 1 0.66666667 0.33333333 0.94172000 1.0
I I10 1 0.66666667 0.33333333 0.19173800 1.0
I I11 1 0.33333333 0.66666667 0.05828000 1.0
|
[
[
0,
0,
0
],
[
-8.633434711153962e-17,
2.501596000593116,
7.410527519567999
],
[
2.166446000442416,
1.2507980002965575,
22.229448480431998
],
[
0,
0,
14.819988
],
[
0,
0,
20.501408239656
],
[
-8.633434711153962e-17,
2.501596000593116,
16.547139041496
],
[
0,
0,
9.138567760343998
],
[
2.166446000442416,
1.2507980002965575,
13.092836958504002
],
[
2.166446000442416,
1.2507980002965575,
5.683109718287997
],
[
-8.633434711153962e-17,
2.501596000593116,
1.7274178012800006
],
[
-8.633434711153962e-17,
2.501596000593116,
23.956866281712003
],
[
2.166446000442416,
1.2507980002965575,
27.912558198720003
]
] |
[
[
4.33289200088483,
0,
1.2274084085160395e-15
],
[
-2.1664460004424146,
3.7523940008896735,
2.6531308716335894e-16
],
[
0,
0,
29.639976
]
] |
[
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.838022
| 2.2916
| 0.001086
| 164
| 164
|
[
"Cd",
"I"
] |
mp-8732
|
mp-8732
|
Ta2Se
|
# generated using pymatgen
data_Ta2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40431800
_cell_length_b 3.40431800
_cell_length_c 10.33798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Se
_chemical_formula_sum 'Ta4 Se2'
_cell_volume 119.81084740
_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 0.50000000 0.00000000 0.76955800 1
Ta Ta1 1 0.00000000 0.50000000 0.23044200 1
Ta Ta2 1 0.00000000 0.50000000 0.92686400 1
Ta Ta3 1 0.50000000 0.00000000 0.07313600 1
Se Se4 1 0.00000000 0.50000000 0.65072800 1
Se Se5 1 0.50000000 0.00000000 0.34927200 1
|
# generated using pymatgen
data_Ta2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40431800
_cell_length_b 3.40431800
_cell_length_c 10.33798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Se
_chemical_formula_sum 'Ta4 Se2'
_cell_volume 119.81084740
_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 0.50000000 0.00000000 0.76955800 1.0
Ta Ta1 1 0.00000000 0.50000000 0.23044200 1.0
Ta Ta2 1 0.00000000 0.50000000 0.92686400 1.0
Ta Ta3 1 0.50000000 0.00000000 0.07313600 1.0
Se Se4 1 0.00000000 0.50000000 0.65072800 1.0
Se Se5 1 0.50000000 0.00000000 0.34927200 1.0
|
[
[
1.702159,
0,
7.95567906063
],
[
-1.0422717854949298e-16,
1.702159,
2.38230593937
],
[
-1.0422717854949298e-16,
1.702159,
9.58190612904
],
[
1.702159,
0,
0.7560788709600001
],
[
-1.0422717854949298e-16,
1.702159,
6.72721630308
],
[
1.702159,
0,
3.61076869692
]
] |
[
[
3.404318,
0,
2.0845435709898596e-16
],
[
-2.0845435709898596e-16,
3.404318,
2.0845435709898596e-16
],
[
0,
0,
10.337985
]
] |
[
73,
73,
73,
73,
34,
34
] |
[
1,
1,
1
] | -0.603155
| 0
| 0
| 129
| 129
|
[
"Ta",
"Se"
] |
mp-1184581
|
mp-1184581
|
HfMnIr2
|
# generated using pymatgen
data_HfMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49609463
_cell_length_b 4.49609463
_cell_length_c 4.49609463
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnIr2
_chemical_formula_sum 'Hf1 Mn1 Ir2'
_cell_volume 64.26748893
_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
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35843800
_cell_length_b 6.35843800
_cell_length_c 6.35843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnIr2
_chemical_formula_sum 'Hf4 Mn4 Ir8'
_cell_volume 257.06995614
_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 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.5958214449325303,
1.8355229464612546,
4.49609463
],
[
0,
0,
0
],
[
1.297910722466265,
0.9177614732306263,
2.2480473149999995
],
[
3.8937321673987957,
2.7532844196918824,
6.744141945
]
] |
[
[
3.8937321673987966,
0,
2.2480473149999995
],
[
1.2979107224662647,
3.67104589292251,
2.2480473149999995
],
[
0,
0,
4.49609463
]
] |
[
72,
25,
77,
77
] |
[
1,
1,
1
] | -0.622709
| 0
| 0.022822
| 225
| 225
|
[
"Hf",
"Ir",
"Mn"
] |
mp-626701
|
mp-626701
|
Mn(HO)2
|
# generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37559535
_cell_length_b 9.59210467
_cell_length_c 3.37523539
_cell_angle_alpha 90.96395460
_cell_angle_beta 60.03213784
_cell_angle_gamma 89.78557304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn2 H4 O4'
_cell_volume 94.65321528
_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 0.90539800 0.98891000 0.01234100 1
Mn Mn1 1 0.90558700 0.48896600 0.01224200 1
H H2 1 0.59799000 0.27504800 0.66531000 1
H H3 1 0.59783400 0.77487100 0.66517100 1
H H4 1 0.24591300 0.20299500 0.35999900 1
H H5 1 0.24620300 0.70292600 0.36018200 1
O O6 1 0.57887400 0.37641000 0.66892200 1
O O7 1 0.57849700 0.87627200 0.66895600 1
O O8 1 0.23296900 0.10163600 0.35601600 1
O O9 1 0.23345800 0.60157000 0.35590500 1
|
# generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84797260
_cell_length_b 3.37559535
_cell_length_c 4.79605234
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.23653429
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn2 H4 O4'
_cell_volume 94.65389183
_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 0.59450750 0.00000000 1.0
Mn Mn1 1 0.00000000 0.09450750 0.00000000 1.0
H H2 1 0.82647450 0.57561350 0.57204300 1.0
H H3 1 0.67352550 0.07561350 0.42795700 1.0
H H4 1 0.32647450 0.07561350 0.57204300 1.0
H H5 1 0.17352550 0.57561350 0.42795700 1.0
O O6 1 0.82832375 0.59299075 0.77480600 1.0
O O7 1 0.67167625 0.09299075 0.22519400 1.0
O O8 1 0.32832375 0.09299075 0.77480600 1.0
O O9 1 0.17167625 0.59299075 0.22519400 1.0
|
[
[
1.8060575121427112,
2.647392857929726,
0.03885642107568738
],
[
1.8060728440757527,
2.6479454958305704,
4.834363589072683
],
[
0.12092240783364337,
1.748528774211338,
6.927256396657304
],
[
0.1216546101435009,
1.7480726286423867,
2.132895942107886
],
[
1.7450892601417411,
0.7190520852399417,
7.605507657107097
],
[
1.7439825629006864,
0.7199000481565814,
2.8101239050321425
],
[
0.14097399856780557,
1.6926333979545045,
5.955428075131171
],
[
0.1414951083582316,
1.6915310461628728,
1.160706143830938
],
[
1.7803623856386261,
0.6812036990572438,
8.57769114949675
],
[
1.7799122319962748,
0.6826335399753015,
3.7822594129720186
]
] |
[
[
3.3747577158694493,
0,
-0.0567828943262828
],
[
-1.6866088932769823,
2.924010057377779,
-0.012632989124354108
],
[
0,
0,
9.59210467
]
] |
[
25,
25,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.5566
| 1.7329
| 0.004058
| 5
| 5
|
[
"H",
"Mn",
"O"
] |
mvc-7913
|
mvc-7913
|
Cu3(SbO3)4
|
# generated using pymatgen
data_Cu3(SbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66784655
_cell_length_b 6.66784655
_cell_length_c 6.66784655
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(SbO3)4
_chemical_formula_sum 'Cu3 Sb4 O12'
_cell_volume 228.21011985
_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
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.31418500 0.81484200 0.12902700 1
O O8 1 0.68581500 0.18515800 0.87097300 1
O O9 1 0.68581500 0.81484200 0.50065800 1
O O10 1 0.87097300 0.68581500 0.18515800 1
O O11 1 0.81484200 0.12902700 0.31418500 1
O O12 1 0.18515800 0.49934200 0.31418500 1
O O13 1 0.49934200 0.31418500 0.18515800 1
O O14 1 0.18515800 0.87097300 0.68581500 1
O O15 1 0.31418500 0.18515800 0.49934200 1
O O16 1 0.12902700 0.31418500 0.81484200 1
O O17 1 0.81484200 0.50065800 0.68581500 1
O O18 1 0.50065800 0.68581500 0.81484200 1
|
# generated using pymatgen
data_Cu3(SbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69936600
_cell_length_b 7.69936600
_cell_length_c 7.69936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(SbO3)4
_chemical_formula_sum 'Cu6 Sb8 O24'
_cell_volume 456.42023998
_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
Sb Sb6 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb7 1 0.75000000 0.25000000 0.25000000 1.0
Sb Sb8 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb9 1 0.25000000 0.25000000 0.75000000 1.0
Sb Sb10 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb11 1 0.25000000 0.75000000 0.75000000 1.0
Sb Sb12 1 0.75000000 0.25000000 0.75000000 1.0
Sb Sb13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.81418500 0.50000000 0.31484200 1.0
O O15 1 0.68581500 0.00000000 0.18515800 1.0
O O16 1 0.18581500 0.50000000 0.31484200 1.0
O O17 1 0.18515800 0.68581500 0.00000000 1.0
O O18 1 0.50000000 0.31484200 0.81418500 1.0
O O19 1 0.00000000 0.18515800 0.31418500 1.0
O O20 1 0.18515800 0.31418500 0.00000000 1.0
O O21 1 0.00000000 0.18515800 0.68581500 1.0
O O22 1 0.31418500 0.00000000 0.18515800 1.0
O O23 1 0.31484200 0.81418500 0.50000000 1.0
O O24 1 0.50000000 0.31484200 0.18581500 1.0
O O25 1 0.31484200 0.18581500 0.50000000 1.0
O O26 1 0.31418500 0.00000000 0.81484200 1.0
O O27 1 0.18581500 0.50000000 0.68515800 1.0
O O28 1 0.68581500 0.00000000 0.81484200 1.0
O O29 1 0.68515800 0.18581500 0.50000000 1.0
O O30 1 0.00000000 0.81484200 0.31418500 1.0
O O31 1 0.50000000 0.68515800 0.81418500 1.0
O O32 1 0.68515800 0.81418500 0.50000000 1.0
O O33 1 0.50000000 0.68515800 0.18581500 1.0
O O34 1 0.81418500 0.50000000 0.68515800 1.0
O O35 1 0.81484200 0.31418500 0.00000000 1.0
O O36 1 0.00000000 0.81484200 0.68581500 1.0
O O37 1 0.81484200 0.68581500 0.00000000 1.0
|
[
[
4.7148795123308895,
2.722136955037435,
-7.390793903464837e-10
],
[
1.5716265041102964,
2.7221369550374352,
4.445231033086974
],
[
-4.440892098500626e-16,
5.4442739100748705,
-4.440892098500626e-16
],
[
-9.511802365518367e-17,
5.44427391007487,
3.3339232749999996
],
[
4.7148795123308895,
2.722136955037435,
-3.3339232757390795
],
[
1.5716265041102964,
2.7221369550374352,
1.1113077580869737
],
[
3.1432530082205927,
5.4442739100748705,
-1.1113077588260538
],
[
3.3196869428250233,
3.733764711637997,
-2.2255360339759434
],
[
-0.17643393460443005,
1.7105091984368728,
4.44815155014989
],
[
2.1515566841269957,
1.710503754162962,
-0.5735570474906836
],
[
3.5488175141122724,
2.7257138429963534,
1.6490606915724735
],
[
1.7501255559411275,
4.4362230414332275,
0.0029205165145580188
],
[
3.7293848264225122,
1.0080454243677326,
3.871678430826352
],
[
4.71694462955729,
0.70245832979523,
-0.0029271853748522756
],
[
1.3931274522794652,
1.0080508686416427,
2.2196949996593878
],
[
0.9916963240935964,
3.733770155911907,
2.79617256366463
],
[
-0.40556450589167836,
2.718560067078516,
0.5735548246014742
],
[
-0.5861318182019194,
4.4362284857071375,
-1.6490629146524056
],
[
-1.5736916213366976,
4.74181558027964,
2.2255427015488003
]
] |
[
[
6.286506016441186,
0,
-2.222615517652106
],
[
-3.1432530082205936,
5.4442739100748705,
-2.222615516173948
],
[
0,
0,
6.667846550000001
]
] |
[
29,
29,
29,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.531816
| 0
| 0.023725
| 204
| 204
|
[
"Cu",
"O",
"Sb"
] |
mp-763316
|
mp-763316
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00765700
_cell_length_b 4.53567100
_cell_length_c 13.59994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 185.52693587
_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 0.73092400 0.99903700 1
Mn Mn1 1 0.50000000 0.77355400 0.33934900 1
Mn Mn2 1 0.50000000 0.77489800 0.65989200 1
Mn Mn3 1 0.00000000 0.22510200 0.15989200 1
Mn Mn4 1 0.00000000 0.26907600 0.49903700 1
Mn Mn5 1 0.00000000 0.22644600 0.83934900 1
O O6 1 0.00000000 0.94837900 0.26915700 1
O O7 1 0.00000000 0.95561100 0.59949700 1
O O8 1 0.00000000 0.93385000 0.93747200 1
O O9 1 0.50000000 0.04438900 0.09949700 1
O O10 1 0.50000000 0.05162100 0.76915700 1
O O11 1 0.50000000 0.06615000 0.43747200 1
O O12 1 0.50000000 0.45137900 0.56649500 1
O O13 1 0.50000000 0.43802500 0.89635300 1
O O14 1 0.00000000 0.54862100 0.06649500 1
O O15 1 0.00000000 0.56197500 0.39635300 1
F F16 1 0.50000000 0.44874500 0.23271400 1
F F17 1 0.00000000 0.55125500 0.73271400 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00765700
_cell_length_b 4.53567100
_cell_length_c 13.59994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 185.52693587
_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 0.73092400 0.99903700 1.0
Mn Mn1 1 0.50000000 0.77355400 0.33934900 1.0
Mn Mn2 1 0.50000000 0.77489800 0.65989200 1.0
Mn Mn3 1 0.00000000 0.22510200 0.15989200 1.0
Mn Mn4 1 0.00000000 0.26907600 0.49903700 1.0
Mn Mn5 1 0.00000000 0.22644600 0.83934900 1.0
O O6 1 0.00000000 0.94837900 0.26915700 1.0
O O7 1 0.00000000 0.95561100 0.59949700 1.0
O O8 1 0.00000000 0.93385000 0.93747200 1.0
O O9 1 0.50000000 0.04438900 0.09949700 1.0
O O10 1 0.50000000 0.05162100 0.76915700 1.0
O O11 1 0.50000000 0.06615000 0.43747200 1.0
O O12 1 0.50000000 0.45137900 0.56649500 1.0
O O13 1 0.50000000 0.43802500 0.89635300 1.0
O O14 1 0.00000000 0.54862100 0.06649500 1.0
O O15 1 0.00000000 0.56197500 0.39635300 1.0
F F16 1 0.50000000 0.44874500 0.23271400 1.0
F F17 1 0.00000000 0.55125500 0.73271400 1.0
|
[
[
1.5038284999999998,
3.315230790004,
13.586847253928001
],
[
1.5038284999999998,
3.5085864447339996,
4.615127396456001
],
[
1.5038284999999998,
3.514682386558,
8.974494246048002
],
[
-6.251752187088197e-17,
1.0209886134419999,
2.1745222460480003
],
[
-7.473040983611624e-17,
1.220440209996,
6.786875253928001
],
[
-6.289079065300948e-17,
1.027084555266,
11.415099396456
],
[
-2.6339306125394343e-16,
4.301535127308999,
3.660520127208
],
[
-2.654016027958676e-16,
4.334337099981,
8.153125628168
],
[
-2.593579257364356e-16,
4.235636363349999,
12.749566701568
],
[
1.5038285,
0.20133390001899998,
1.3531536281680001
],
[
1.5038285,
0.234135872691,
10.460492127208001
],
[
1.5038285,
0.30003463664999996,
5.949594701568
],
[
1.5038284999999998,
2.047306640309,
7.704300276280001
],
[
1.5038284999999998,
1.986737289775,
12.190350604232
],
[
-1.523683724103968e-16,
2.488364359691,
0.9043282762800002
],
[
-1.5607717547329165e-16,
2.548933710225,
5.3903786042320005
],
[
1.5038284999999998,
2.035359682895,
3.1648973680160006
],
[
-1.5309991256822706e-16,
2.500311317105,
9.964869368016
]
] |
[
[
3.007657,
0,
1.8416587589915655e-16
],
[
-2.777297486067737e-16,
4.535671,
2.777297486067737e-16
],
[
0,
0,
13.599944
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.946829
| 0
| 0.05275
| 31
| 31
|
[
"F",
"Mn",
"O"
] |
mp-865163
|
mp-865163
|
HfBeRh2
|
# generated using pymatgen
data_HfBeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34301025
_cell_length_b 4.34301025
_cell_length_c 4.34301025
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeRh2
_chemical_formula_sum 'Hf1 Be1 Rh2'
_cell_volume 57.92386942
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfBeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14194400
_cell_length_b 6.14194400
_cell_length_c 6.14194400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeRh2
_chemical_formula_sum 'Hf4 Be4 Rh8'
_cell_volume 231.69547736
_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 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.00000000 0.50000000 0.00000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Be Be6 1 0.50000000 0.50000000 0.50000000 1.0
Be Be7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5074381369308036,
1.773026510029534,
4.34301025
],
[
3.7611572053962057,
2.659539765044301,
6.514515374999999
],
[
1.253719068465402,
0.8865132550147674,
2.171505125000001
]
] |
[
[
3.7611572053962057,
0,
2.1715051250000004
],
[
1.2537190684654018,
3.546053020059068,
2.171505125
],
[
0,
0,
4.343010249999999
]
] |
[
72,
4,
45,
45
] |
[
1,
1,
1
] | -0.772554
| 0
| 0
| 225
| 225
|
[
"Hf",
"Be",
"Rh"
] |
mvc-11840
|
mvc-11840
|
V4(CuO4)3
|
# generated using pymatgen
data_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30917174
_cell_length_b 6.30917174
_cell_length_c 6.30917174
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4(CuO4)3
_chemical_formula_sum 'V4 Cu3 O12'
_cell_volume 193.32817731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.50000000 0.00000000 0.00000000 1
V V2 1 0.00000000 0.50000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.81382800 0.30678800 0.12061600 1
O O8 1 0.69321200 0.50704000 0.81382800 1
O O9 1 0.49296000 0.18617200 0.30678800 1
O O10 1 0.69321200 0.87938400 0.18617200 1
O O11 1 0.50704000 0.81382800 0.69321200 1
O O12 1 0.30678800 0.49296000 0.18617200 1
O O13 1 0.87938400 0.18617200 0.69321200 1
O O14 1 0.12061600 0.81382800 0.30678800 1
O O15 1 0.30678800 0.12061600 0.81382800 1
O O16 1 0.81382800 0.69321200 0.50704000 1
O O17 1 0.18617200 0.30678800 0.49296000 1
O O18 1 0.18617200 0.69321200 0.87938400 1
|
# generated using pymatgen
data_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28520401
_cell_length_b 7.28520401
_cell_length_c 7.28520401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4(CuO4)3
_chemical_formula_sum 'V8 Cu6 O24'
_cell_volume 386.65635547
_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 0.25000000 0.25000000 0.25000000 1.0
V V1 1 0.25000000 0.25000000 0.75000000 1.0
V V2 1 0.75000000 0.25000000 0.25000000 1.0
V V3 1 0.25000000 0.75000000 0.25000000 1.0
V V4 1 0.75000000 0.75000000 0.75000000 1.0
V V5 1 0.75000000 0.75000000 0.25000000 1.0
V V6 1 0.25000000 0.75000000 0.75000000 1.0
V V7 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
O O14 1 0.31382800 0.50000000 0.80678800 1.0
O O15 1 0.50000000 0.19321200 0.31382800 1.0
O O16 1 0.30678800 0.18617200 0.00000000 1.0
O O17 1 0.00000000 0.69321200 0.18617200 1.0
O O18 1 0.19321200 0.31382800 0.50000000 1.0
O O19 1 0.00000000 0.30678800 0.18617200 1.0
O O20 1 0.69321200 0.18617200 0.00000000 1.0
O O21 1 0.80678800 0.31382800 0.50000000 1.0
O O22 1 0.50000000 0.80678800 0.31382800 1.0
O O23 1 0.31382800 0.50000000 0.19321200 1.0
O O24 1 0.18617200 0.00000000 0.30678800 1.0
O O25 1 0.18617200 0.00000000 0.69321200 1.0
O O26 1 0.81382800 0.00000000 0.30678800 1.0
O O27 1 0.00000000 0.69321200 0.81382800 1.0
O O28 1 0.80678800 0.68617200 0.50000000 1.0
O O29 1 0.50000000 0.19321200 0.68617200 1.0
O O30 1 0.69321200 0.81382800 0.00000000 1.0
O O31 1 0.50000000 0.80678800 0.68617200 1.0
O O32 1 0.19321200 0.68617200 0.50000000 1.0
O O33 1 0.30678800 0.81382800 0.00000000 1.0
O O34 1 0.00000000 0.30678800 0.81382800 1.0
O O35 1 0.81382800 0.00000000 0.69321200 1.0
O O36 1 0.68617200 0.50000000 0.80678800 1.0
O O37 1 0.68617200 0.50000000 0.19321200 1.0
|
[
[
-4.440892098500626e-16,
5.1514171540530835,
-3.15458587
],
[
2.47248487084959e-18,
4.282469416307508e-18,
3.15458587
],
[
-1.4870860406299657,
2.5757085770265418,
-1.0515286231002257
],
[
1.4870860406299653,
2.5757085770265418,
1.0515286231002259
],
[
-1.4870860406299657,
2.5757085770265418,
2.103057246899774
],
[
1.4870860406299653,
2.5757085770265418,
4.206114493100226
],
[
-4.440892098500626e-16,
5.1514171540530835,
0
],
[
4.677171118301042,
0.9590496344043705,
2.1326682919665654
],
[
-0.9543166473697118,
3.571024188195446,
3.6987897877550338
],
[
1.5080242120820344,
4.530073822599817,
-2.1326682929361227
],
[
2.7791972563008547,
3.5710241881954463,
0.029611045597414738
],
[
1.4661478691778957,
0.621343331453266,
4.235725539136575
],
[
3.928488728629643,
1.5803929658576372,
-1.5957325415545818
],
[
0.35873273975324743,
2.539442600262008,
-0.5073247057841254
],
[
2.615439341506683,
2.6119745537910752,
2.610381951984578
],
[
0.19497482495907634,
1.5803929658576377,
2.073446200603037
],
[
2.378588173643467,
0.9590496344043707,
0.5073247053550387
],
[
0.5955839076164635,
4.1923675196487125,
1.5957325408454128
],
[
-1.702999037041112,
4.1923675196487125,
-0.02961104576611416
]
] |
[
[
5.948344162519862,
0,
-2.103057247599097
],
[
-2.9741720812599315,
5.1514171540530835,
-2.1030572462004518
],
[
0,
0,
6.30917174
]
] |
[
23,
23,
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.860656
| 0
| 0.069859
| 204
| 204
|
[
"Cu",
"O",
"V"
] |
mp-18986
|
mp-18986
|
Ba2MgWO6
|
# generated using pymatgen
data_Ba2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82398884
_cell_length_b 5.82398884
_cell_length_c 5.82398884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgWO6
_chemical_formula_sum 'Ba2 Mg1 W1 O6'
_cell_volume 139.68398094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76131700 0.76131700 0.23868300 1
O O5 1 0.23868300 0.76131700 0.23868300 1
O O6 1 0.76131700 0.23868300 0.23868300 1
O O7 1 0.23868300 0.23868300 0.76131700 1
O O8 1 0.76131700 0.23868300 0.76131700 1
O O9 1 0.23868300 0.76131700 0.76131700 1
|
# generated using pymatgen
data_Ba2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23636400
_cell_length_b 8.23636400
_cell_length_c 8.23636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgWO6
_chemical_formula_sum 'Ba8 Mg4 W4 O24'
_cell_volume 558.73592469
_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 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76131700 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.73868300 1.0
O O18 1 0.00000000 0.23868300 0.00000000 1.0
O O19 1 0.73868300 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.26131700 1.0
O O21 1 0.00000000 0.76131700 0.00000000 1.0
O O22 1 0.76131700 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.23868300 1.0
O O24 1 0.00000000 0.73868300 0.50000000 1.0
O O25 1 0.73868300 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.76131700 1.0
O O27 1 0.00000000 0.26131700 0.50000000 1.0
O O28 1 0.26131700 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.23868300 1.0
O O30 1 0.50000000 0.23868300 0.50000000 1.0
O O31 1 0.23868300 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.76131700 1.0
O O33 1 0.50000000 0.76131700 0.50000000 1.0
O O34 1 0.26131700 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.73868300 1.0
O O36 1 0.50000000 0.73868300 0.00000000 1.0
O O37 1 0.23868300 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.26131700 1.0
O O39 1 0.50000000 0.26131700 0.00000000 1.0
|
[
[
1.6812407622656882,
1.1888167438053083,
2.91199442
],
[
5.043722286797065,
3.5664502314159257,
8.735983260000001
],
[
3.3624815245313764,
2.3776334876106175,
5.823988840000001
],
[
0,
0,
0
],
[
5.119828693623307,
3.6202655877745036,
5.82398884
],
[
2.4838079399854105,
3.6202655877745045,
7.345896131702281
],
[
2.4838079399854105,
3.6202655877745045,
4.30208154829772
],
[
1.6051343554394448,
1.13500138744673,
5.82398884
],
[
4.241155109077342,
1.13500138744673,
4.30208154829772
],
[
4.241155109077342,
1.13500138744673,
7.345896131702281
]
] |
[
[
5.043722286797064,
0,
2.9119944200000005
],
[
1.6812407622656882,
4.755266975221233,
2.9119944200000005
],
[
0,
0,
5.82398884
]
] |
[
56,
56,
12,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.956244
| 3.2494
| 0
| 225
| 225
|
[
"Ba",
"Mg",
"O",
"W"
] |
mp-551806
|
mp-551806
|
CoTeMoO6
|
# generated using pymatgen
data_CoTeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11611513
_cell_length_b 5.33199836
_cell_length_c 9.18593502
_cell_angle_alpha 90.01099808
_cell_angle_beta 89.99646012
_cell_angle_gamma 90.00615388
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTeMoO6
_chemical_formula_sum 'Co2 Te2 Mo2 O12'
_cell_volume 250.58419426
_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
Co Co0 1 0.50001500 0.50000800 0.52594800 1
Co Co1 1 0.00000600 0.99996200 0.47405000 1
Te Te2 1 0.99996300 0.49998800 0.26033500 1
Te Te3 1 0.50004100 0.00000900 0.73971200 1
Mo Mo4 1 0.49998800 0.99996200 0.19800600 1
Mo Mo5 1 0.99999500 0.49999100 0.80196600 1
O O6 1 0.24200200 0.81523000 0.29968900 1
O O7 1 0.75793100 0.18477200 0.29970800 1
O O8 1 0.74203300 0.68481700 0.70031700 1
O O9 1 0.25801800 0.31520600 0.70031900 1
O O10 1 0.28127000 0.82084200 0.60369400 1
O O11 1 0.71879500 0.17918800 0.60372200 1
O O12 1 0.78126700 0.67914400 0.39633800 1
O O13 1 0.21872600 0.32084700 0.39631200 1
O O14 1 0.66089300 0.79137100 0.08352900 1
O O15 1 0.16096200 0.70865400 0.91643100 1
O O16 1 0.83907000 0.29135600 0.91641700 1
O O17 1 0.33902500 0.20865300 0.08350700 1
|
# generated using pymatgen
data_CoTeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11611513
_cell_length_b 5.33199836
_cell_length_c 9.18593502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTeMoO6
_chemical_formula_sum 'Co2 Te2 Mo2 O12'
_cell_volume 250.58420060
_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
Co Co0 1 0.50000000 0.50000000 0.02594900 1.0
Co Co1 1 0.00000000 0.00000000 0.97405100 1.0
Te Te2 1 0.00000000 0.50000000 0.76033600 1.0
Te Te3 1 0.50000000 0.00000000 0.23966400 1.0
Mo Mo4 1 0.50000000 0.00000000 0.69800700 1.0
Mo Mo5 1 0.00000000 0.50000000 0.30199300 1.0
O O6 1 0.24198700 0.81522200 0.79969000 1.0
O O7 1 0.75801300 0.18477800 0.79969000 1.0
O O8 1 0.74198700 0.68477800 0.20031000 1.0
O O9 1 0.25801300 0.31522200 0.20031000 1.0
O O10 1 0.28125500 0.82083400 0.10369500 1.0
O O11 1 0.71874500 0.17916600 0.10369500 1.0
O O12 1 0.78125500 0.67916600 0.89630500 1.0
O O13 1 0.21874500 0.32083400 0.89630500 1.0
O O14 1 0.66087800 0.79136300 0.58353000 1.0
O O15 1 0.16087800 0.70863700 0.41647000 1.0
O O16 1 0.83912200 0.29136300 0.41647000 1.0
O O17 1 0.33912200 0.20863700 0.58353000 1.0
|
[
[
2.558267134244057,
2.666041771496356,
4.355280660652824
],
[
5.116657024329382,
5.331795615088237,
4.832682061190105
],
[
0.00047560066001992626,
2.6659351315317354,
6.795026371738989
],
[
2.5578478045515114,
0.00004798798407918913,
2.3911466940854007
],
[
2.558691554283708,
5.331795615088237,
7.368246270192773
],
[
0.00031188669404042115,
2.6659511275264287,
1.8196391938770695
],
[
3.8784718479850153,
4.346804917875263,
6.4340853138618455
],
[
1.238558675653046,
0.985203977142215,
6.433102434390309
],
[
1.320181010874608,
3.651443032573118,
2.753651008923912
],
[
3.796245823204338,
1.6806778344072097,
2.753407334033554
],
[
3.6775754530013187,
4.376728091947752,
3.641508469848766
],
[
1.4387797594743035,
0.9554300990201936,
3.6404562404123273
],
[
1.1194521017595889,
3.6211946066085363,
5.545964142755715
],
[
3.99727144867241,
1.7107556364283993,
5.546014074852771
],
[
1.7353636069530936,
4.219588772081332,
8.419560202429013
],
[
4.293020789508656,
3.778541874405966,
0.7686499137911353
],
[
0.8235032433134815,
1.5535096765973586,
0.7681370750023485
],
[
3.3817436710094673,
1.1125374268972277,
8.419267624263476
]
] |
[
[
5.116115120235677,
0,
0.0003160866955437763
],
[
0.0005726225440828078,
5.331998231021015,
0.0010234915147583254
],
[
0,
0,
9.18593502
]
] |
[
27,
27,
52,
52,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.673086
| 1.8488
| 0
| 18
| 18
|
[
"Co",
"Mo",
"O",
"Te"
] |
mp-867327
|
mp-867327
|
Hf2TcRu
|
# generated using pymatgen
data_Hf2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59587729
_cell_length_b 4.59587729
_cell_length_c 4.59587729
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TcRu
_chemical_formula_sum 'Hf2 Tc1 Ru1'
_cell_volume 68.64205498
_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
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49955199
_cell_length_b 6.49955199
_cell_length_c 6.49955199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TcRu
_chemical_formula_sum 'Hf8 Tc4 Ru4'
_cell_volume 274.56821922
_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 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 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
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.9801464858159807,
2.814388570236287,
6.893815934999999
],
[
1.3267154952719935,
0.9381295234120954,
2.297938645
],
[
0,
0,
0
],
[
2.653430990543987,
1.8762590468241909,
4.59587729
]
] |
[
[
3.9801464858159816,
0,
2.2979386449999994
],
[
1.326715495271993,
3.7525180936483835,
2.2979386449999994
],
[
0,
0,
4.59587729
]
] |
[
72,
72,
43,
44
] |
[
1,
1,
1
] | -0.676985
| 0
| 0
| 225
| 225
|
[
"Hf",
"Tc",
"Ru"
] |
mp-983312
|
mp-983312
|
TmLuRu2
|
# generated using pymatgen
data_TmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73013849
_cell_length_b 4.73013849
_cell_length_c 4.73013849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuRu2
_chemical_formula_sum 'Tm1 Lu1 Ru2'
_cell_volume 74.83531140
_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
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68942600
_cell_length_b 6.68942600
_cell_length_c 6.68942600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuRu2
_chemical_formula_sum 'Tm4 Lu4 Ru8'
_cell_volume 299.34124621
_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 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.73094673050571,
1.9310709521998184,
4.73013849
],
[
0,
0,
0
],
[
1.3654733652528546,
0.9655354760999083,
2.365069245
],
[
4.096420095758565,
2.8966064282997275,
7.095207735000001
]
] |
[
[
4.096420095758565,
0,
2.3650692450000004
],
[
1.365473365252855,
3.862141904399637,
2.3650692450000004
],
[
0,
0,
4.73013849
]
] |
[
69,
71,
44,
44
] |
[
1,
1,
1
] | -0.444762
| 0
| 0
| 225
| 225
|
[
"Lu",
"Ru",
"Tm"
] |
mp-1113274
|
mp-1113274
|
Rb2CeAgF6
|
# generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70261144
_cell_length_b 6.70261144
_cell_length_c 6.70261144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgF6
_chemical_formula_sum 'Rb2 Ce1 Ag1 F6'
_cell_volume 212.92033082
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74076100 0.25923900 0.25923900 1
F F5 1 0.25923900 0.25923900 0.74076100 1
F F6 1 0.25923900 0.74076100 0.74076100 1
F F7 1 0.25923900 0.74076100 0.25923900 1
F F8 1 0.74076100 0.25923900 0.74076100 1
F F9 1 0.74076100 0.74076100 0.25923900 1
|
# generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47892400
_cell_length_b 9.47892400
_cell_length_c 9.47892400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgF6
_chemical_formula_sum 'Rb8 Ce4 Ag4 F24'
_cell_volume 851.68132375
_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 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25923900 0.00000000 1.0
F F17 1 0.75923900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74076100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75923900 1.0
F F20 1 0.00000000 0.50000000 0.24076100 1.0
F F21 1 0.74076100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75923900 0.50000000 1.0
F F23 1 0.75923900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24076100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25923900 1.0
F F26 1 0.00000000 0.00000000 0.74076100 1.0
F F27 1 0.74076100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25923900 0.50000000 1.0
F F29 1 0.25923900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74076100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25923900 1.0
F F32 1 0.50000000 0.50000000 0.74076100 1.0
F F33 1 0.24076100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75923900 0.00000000 1.0
F F35 1 0.25923900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24076100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75923900 1.0
F F38 1 0.50000000 0.00000000 0.24076100 1.0
F F39 1 0.24076100 0.50000000 0.00000000 1.0
|
[
[
1.9348772595787325,
1.3681648310117647,
3.35130572
],
[
5.804631778736198,
4.104494493035296,
10.053917160000001
],
[
3.869754519157465,
2.7363296620235302,
6.70261144
],
[
0,
0,
0
],
[
2.9380685513705944,
4.053932593540425,
5.08888400709416
],
[
2.0063825835837252,
1.4187267305066356,
6.702611440000001
],
[
4.801440486944337,
1.418726730506635,
8.316338872905842
],
[
2.9380685513705944,
4.053932593540425,
8.316338872905842
],
[
4.801440486944337,
1.418726730506635,
5.088884007094161
],
[
5.733126454731205,
4.053932593540424,
6.702611440000002
]
] |
[
[
5.804631778736198,
0,
3.351305720000001
],
[
1.9348772595787325,
5.472659324047061,
3.3513057200000005
],
[
0,
0,
6.70261144
]
] |
[
37,
37,
58,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.121153
| 0
| 0.058826
| 225
| 225
|
[
"Ag",
"Ce",
"F",
"Rb"
] |
mp-1304379
|
mp-1304379
|
Li3MnV4O12
|
# generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84100797
_cell_length_b 6.99188587
_cell_length_c 7.04687056
_cell_angle_alpha 96.26631797
_cell_angle_beta 74.24068855
_cell_angle_gamma 106.23574493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li3 Mn1 V4 O12'
_cell_volume 265.75630319
_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 0.73160200 0.10460000 0.11628500 1
Li Li1 1 0.29232600 0.25180900 0.21849700 1
Li Li2 1 0.77794200 0.78103800 0.76797400 1
Mn Mn3 1 0.24377800 0.90644800 0.91623500 1
V V4 1 0.77162200 0.20069100 0.60777800 1
V V5 1 0.72200100 0.60641600 0.20642500 1
V V6 1 0.27394200 0.38742200 0.79676500 1
V V7 1 0.22643000 0.80906900 0.39258600 1
O O8 1 0.64407900 0.01422500 0.77338300 1
O O9 1 0.85022500 0.78191600 0.02386000 1
O O10 1 0.83047500 0.10760200 0.37681400 1
O O11 1 0.66182400 0.36969200 0.10686800 1
O O12 1 0.16512500 0.21582000 0.97671100 1
O O13 1 0.34077200 0.97868900 0.19822000 1
O O14 1 0.55592200 0.34935600 0.63749800 1
O O15 1 0.93162500 0.63353400 0.35327000 1
O O16 1 0.05725300 0.35667700 0.65067600 1
O O17 1 0.43343800 0.63467300 0.35027700 1
O O18 1 0.34040600 0.62326800 0.88965800 1
O O19 1 0.14921300 0.88705500 0.64021900 1
|
# generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84100797
_cell_length_b 6.99188587
_cell_length_c 7.04687056
_cell_angle_alpha 83.73368203
_cell_angle_beta 74.24068855
_cell_angle_gamma 73.76425507
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV4O12
_chemical_formula_sum 'Li3 Mn1 V4 O12'
_cell_volume 265.75630302
_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 0.26839800 0.10460000 0.88371500 1.0
Li Li1 1 0.70767400 0.25180900 0.78150300 1.0
Li Li2 1 0.22205800 0.78103800 0.23202600 1.0
Mn Mn3 1 0.75622200 0.90644800 0.08376500 1.0
V V4 1 0.22837800 0.20069100 0.39222200 1.0
V V5 1 0.27799900 0.60641600 0.79357500 1.0
V V6 1 0.72605800 0.38742200 0.20323500 1.0
V V7 1 0.77357000 0.80906900 0.60741400 1.0
O O8 1 0.35592100 0.01422500 0.22661700 1.0
O O9 1 0.14977500 0.78191600 0.97614000 1.0
O O10 1 0.16952500 0.10760200 0.62318600 1.0
O O11 1 0.33817600 0.36969200 0.89313200 1.0
O O12 1 0.83487500 0.21582000 0.02328900 1.0
O O13 1 0.65922800 0.97868900 0.80178000 1.0
O O14 1 0.44407800 0.34935600 0.36250200 1.0
O O15 1 0.06837500 0.63353400 0.64673000 1.0
O O16 1 0.94274700 0.35667700 0.34932400 1.0
O O17 1 0.56656200 0.63467300 0.64972300 1.0
O O18 1 0.65959400 0.62326800 0.11034200 1.0
O O19 1 0.85078700 0.88705500 0.35978100 1.0
|
[
[
1.6987235829013292,
0.7017307971498404,
6.733038625313077
],
[
4.4354008034267665,
1.68931290917308,
6.821975724418366
],
[
2.666532100958505,
5.239755433502076,
2.583390114509449
],
[
5.897033955794018,
6.081094432264614,
2.481719923352867
],
[
1.6482394765045287,
1.3463772027801018,
3.2793965795880724
],
[
2.6639152049951944,
4.068267524707625,
6.49603274142788
],
[
4.784997745130252,
2.5991008498411614,
2.87965533346555
],
[
5.817729717521973,
5.4278072114648594,
6.125011335555852
],
[
2.0266228445531578,
0.09543136318792046,
2.1724295461100858
],
[
2.2617910726372417,
5.24564567862538,
7.713065502949002
],
[
1.1483650281422366,
0.7218703368538923,
4.74256343380671
],
[
2.572343169527553,
2.4801554671120347,
7.112403509240789
],
[
5.085104542362995,
1.4478732374844987,
1.6532658863682121
],
[
5.482965398920701,
6.565738165695795,
7.442739207857375
],
[
3.1307390460106204,
2.3437271928210293,
3.5256057486354684
],
[
1.5347662520917382,
4.2501942527870655,
5.1493831278928095
],
[
5.947276179321241,
2.3928416399140886,
4.2294174282296195
],
[
4.337368292285308,
4.257835470549529,
5.961667225689245
],
[
4.839633406465795,
4.181322662313449,
2.2996011597115853
],
[
6.393411784496711,
5.950992469079845,
4.561986766054798
]
] |
[
[
5.621450966696713,
0,
1.5863994246809676
],
[
1.8158449937080734,
6.708707429730788,
0.7631642026496575
],
[
0,
0,
7.04687056
]
] |
[
3,
3,
3,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.374932
| 0.7993
| 0.049365
| 1
| 1
|
[
"Li",
"Mn",
"O",
"V"
] |
mp-1186229
|
mp-1186229
|
NbRu3
|
# generated using pymatgen
data_NbRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60406778
_cell_length_b 5.60406778
_cell_length_c 4.39037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999742
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRu3
_chemical_formula_sum 'Nb2 Ru6'
_cell_volume 119.40940216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666700 0.33333300 0.25000000 1
Nb Nb1 1 0.33333300 0.66666700 0.75000000 1
Ru Ru2 1 0.83402000 0.16598000 0.75000000 1
Ru Ru3 1 0.33196100 0.16598000 0.75000000 1
Ru Ru4 1 0.83402000 0.66803900 0.75000000 1
Ru Ru5 1 0.16598000 0.83402000 0.25000000 1
Ru Ru6 1 0.66803900 0.83402000 0.25000000 1
Ru Ru7 1 0.16598000 0.33196100 0.25000000 1
|
# generated using pymatgen
data_NbRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60406778
_cell_length_b 5.60406778
_cell_length_c 4.39037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRu3
_chemical_formula_sum 'Nb2 Ru6'
_cell_volume 119.40939900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666667 0.33333333 0.25000000 1.0
Nb Nb1 1 0.33333333 0.66666667 0.75000000 1.0
Ru Ru2 1 0.83402000 0.16598000 0.75000000 1.0
Ru Ru3 1 0.33196000 0.16598000 0.75000000 1.0
Ru Ru4 1 0.83402000 0.66804000 0.75000000 1.0
Ru Ru5 1 0.16598000 0.83402000 0.25000000 1.0
Ru Ru6 1 0.66804000 0.83402000 0.25000000 1.0
Ru Ru7 1 0.16598000 0.33196000 0.25000000 1.0
|
[
[
3.2927775,
1.6177550627280097,
2.802033817153309
],
[
1.0975925000000013,
3.235510125456019,
-1.456933832393327e-7
],
[
1.0975925000000002,
0.8055449559347851,
1.3952447189133186
],
[
1.0975925000000013,
3.2421704230492705,
2.8020309419728173
],
[
1.0975924999999997,
0.8055449559347851,
4.208817384472339
],
[
3.292777500000001,
4.047720232249244,
1.4067889525466069
],
[
3.2927775,
1.611094765134758,
0.0000027294871085170388
],
[
3.292777500000001,
4.047720232249244,
-1.406783713012413
]
] |
[
[
4.39037,
0,
2.6883262837862824e-16
],
[
1.858105918707318e-15,
4.853265188184029,
-2.802034108540075
],
[
0,
0,
5.60406778
]
] |
[
41,
41,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.121061
| 0
| 0.011756
| 194
| 194
|
[
"Nb",
"Ru"
] |
mp-974059
|
mp-974059
|
LiDyIn2
|
# generated using pymatgen
data_LiDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13955473
_cell_length_b 5.13955473
_cell_length_c 5.13955473
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyIn2
_chemical_formula_sum 'Li1 Dy1 In2'
_cell_volume 95.99784565
_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26842800
_cell_length_b 7.26842800
_cell_length_c 7.26842800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyIn2
_chemical_formula_sum 'Li4 Dy4 In8'
_cell_volume 383.99138321
_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
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.967323306880315,
2.098214432267962,
5.139554730000001
],
[
4.450984960320472,
3.147321648401942,
7.7093320950000015
],
[
1.4836616534401574,
1.0491072161339812,
2.569777365
]
] |
[
[
4.450984960320472,
0,
2.569777365000001
],
[
1.4836616534401574,
4.196428864535923,
2.5697773650000006
],
[
0,
0,
5.13955473
]
] |
[
3,
66,
49,
49
] |
[
1,
1,
1
] | -0.375718
| 0
| 0.013106
| 225
| 225
|
[
"Dy",
"In",
"Li"
] |
mp-1078537
|
mp-1078537
|
PrLuS3
|
# generated using pymatgen
data_PrLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59620988
_cell_length_b 6.59620988
_cell_length_c 9.52241400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.67706923
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrLuS3
_chemical_formula_sum 'Pr2 Lu2 S6'
_cell_volume 233.61712565
_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 0.74720000 0.25280000 0.25000000 1
Pr Pr1 1 0.25280000 0.74720000 0.75000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.64082600 0.35917400 0.56263500 1
S S5 1 0.64082600 0.35917400 0.93736500 1
S S6 1 0.35917400 0.64082600 0.06263500 1
S S7 1 0.35917400 0.64082600 0.43736500 1
S S8 1 0.08595300 0.91404700 0.25000000 1
S S9 1 0.91404700 0.08595300 0.75000000 1
|
# generated using pymatgen
data_PrLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89262800
_cell_length_b 12.60505400
_cell_length_c 9.52241400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrLuS3
_chemical_formula_sum 'Pr4 Lu4 S12'
_cell_volume 467.23425135
_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 0.25280000 0.75000000 1.0
Pr Pr1 1 0.50000000 0.24720000 0.25000000 1.0
Pr Pr2 1 0.50000000 0.75280000 0.75000000 1.0
Pr Pr3 1 0.00000000 0.74720000 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.00000000 0.35917400 0.06263500 1.0
S S9 1 0.00000000 0.35917400 0.43736500 1.0
S S10 1 0.50000000 0.14082600 0.56263500 1.0
S S11 1 0.50000000 0.14082600 0.93736500 1.0
S S12 1 0.50000000 0.41404700 0.75000000 1.0
S S13 1 0.00000000 0.08595300 0.25000000 1.0
S S14 1 0.50000000 0.85917400 0.06263500 1.0
S S15 1 0.50000000 0.85917400 0.43736500 1.0
S S16 1 0.00000000 0.64082600 0.56263500 1.0
S S17 1 0.00000000 0.64082600 0.93736500 1.0
S S18 1 0.00000000 0.91404700 0.75000000 1.0
S S19 1 0.50000000 0.58595300 0.25000000 1.0
|
[
[
5.131761163549829e-16,
3.1865576515425484,
7.1418105
],
[
1.9463140000371455,
3.1159693491349603,
2.3806035000000008
],
[
0,
0,
4.761207
],
[
0,
0,
0
],
[
7.601657523257924e-16,
4.527407665882687,
4.1647705991100015
],
[
7.601657523257924e-16,
4.527407665882687,
0.5964364008900006
],
[
1.946314000037145,
1.7751193347948215,
8.92597759911
],
[
1.946314000037145,
1.7751193347948215,
5.357643400890001
],
[
1.9463140000371455,
5.219084794099041,
7.141810500000001
],
[
2.0453285822386672e-16,
1.083442206578467,
2.3806035
]
] |
[
[
3.8926280000742897,
0,
1.1026917674247275e-15
],
[
-1.9463140000371437,
6.302527000677508,
4.0390136580230735e-16
],
[
0,
0,
9.522414
]
] |
[
59,
59,
71,
71,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.375222
| 0.8091
| 0
| 63
| 63
|
[
"Lu",
"Pr",
"S"
] |
mp-1215899
|
mp-1215899
|
YTh
|
# generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18229634
_cell_length_b 6.18229634
_cell_length_c 6.18229647
_cell_angle_alpha 33.48796480
_cell_angle_beta 33.48796480
_cell_angle_gamma 33.48796549
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh
_chemical_formula_sum 'Y1 Th1'
_cell_volume 64.06874264
_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 0.50000000 0.50000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56218599
_cell_length_b 3.56218599
_cell_length_c 17.49055717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh
_chemical_formula_sum 'Y3 Th3'
_cell_volume 192.20622873
_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 0.33333333 0.66666667 0.16666667 1.0
Y Y1 1 1.00000000 1.00000000 0.50000000 1.0
Y Y2 1 0.66666667 0.33333333 0.83333333 1.0
Th Th3 1 0.00000000 0.00000000 0.00000000 1.0
Th Th4 1 0.66666667 0.33333333 0.33333333 1.0
Th Th5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.4811790419036197,
1.5190249952938597,
4.117398799209901
],
[
0,
0,
0
]
] |
[
[
3.4111550320914095,
0,
1.0262505642099005
],
[
1.5512030517158297,
3.0380499905877194,
1.0262505642099005
],
[
0,
0,
6.18229647
]
] |
[
39,
90
] |
[
1,
1,
1
] | 0.029181
| 0
| 0.029181
| 166
| 166
|
[
"Th",
"Y"
] |
mp-971920
|
mp-971920
|
TmMg3
|
# generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62749745
_cell_length_b 6.62749745
_cell_length_c 5.17302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999454
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm2 Mg6'
_cell_volume 196.77697859
_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
Tm Tm0 1 0.66666700 0.33333300 0.25000000 1
Tm Tm1 1 0.33333300 0.66666700 0.75000000 1
Mg Mg2 1 0.16391400 0.32782700 0.25000000 1
Mg Mg3 1 0.16391400 0.83608600 0.25000000 1
Mg Mg4 1 0.67217300 0.83608600 0.25000000 1
Mg Mg5 1 0.32782700 0.16391400 0.75000000 1
Mg Mg6 1 0.83608600 0.16391400 0.75000000 1
Mg Mg7 1 0.83608600 0.67217300 0.75000000 1
|
# generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62749745
_cell_length_b 6.62749745
_cell_length_c 5.17302400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg3
_chemical_formula_sum 'Tm2 Mg6'
_cell_volume 196.77696758
_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
Tm Tm0 1 0.66666667 0.33333333 0.25000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.75000000 1.0
Mg Mg2 1 0.16391350 0.32782700 0.25000000 1.0
Mg Mg3 1 0.16391350 0.83608650 0.25000000 1.0
Mg Mg4 1 0.67217300 0.83608650 0.25000000 1.0
Mg Mg5 1 0.32782700 0.16391350 0.75000000 1.0
Mg Mg6 1 0.83608650 0.16391350 0.75000000 1.0
Mg Mg7 1 0.83608650 0.67217300 0.75000000 1.0
|
[
[
3.8797680000000008,
1.913193823666724,
3.313748542682244
],
[
1.2932560000000015,
3.826387647333447,
-3.6463551235368013e-7
],
[
3.8797680000000017,
4.798783713762648,
-1.6842463842684703
],
[
3.8797680000000017,
4.798783713762648,
1.6842388421710797
],
[
3.8797680000000008,
1.8815897748935726,
-0.0000034930547731844544
],
[
1.2932560000000015,
3.8579916961065974,
3.313751671101506
],
[
1.2932560000000004,
0.9407977572375219,
1.629509335875652
],
[
1.2932560000000004,
0.9407977572375219,
4.997994562315203
]
] |
[
[
5.173024,
0,
3.1675636417562187e-16
],
[
2.1974381964812347e-15,
5.73958147100017,
-3.3137492719532684
],
[
0,
0,
6.62749745
]
] |
[
69,
69,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.03665
| 0
| 0.008136
| 194
| 194
|
[
"Tm",
"Mg"
] |
mp-4785
|
mp-4785
|
CeAl3Pd2
|
# generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44589489
_cell_length_b 5.44589489
_cell_length_c 4.25702300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998651
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Pd2
_chemical_formula_sum 'Ce1 Al3 Pd2'
_cell_volume 109.33902503
_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
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Pd Pd4 1 0.66666700 0.33333300 0.00000000 1
Pd Pd5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44589489
_cell_length_b 5.44589489
_cell_length_c 4.25702300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Pd2
_chemical_formula_sum 'Ce1 Al3 Pd2'
_cell_volume 109.33901019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.128511500000001,
2.358141981091932,
1.3614731672874976
],
[
2.128511500000001,
2.358141981091932,
4.084420612287498
],
[
2.1285115,
8.171346106388591e-17,
2.722947445
],
[
6.018872384289437e-16,
1.5720946540612877,
2.7229470748583315
],
[
1.2037744768578878e-15,
3.1441893081225762,
-7.402833371758676e-7
]
] |
[
[
4.257023,
0,
2.6066747954233314e-16
],
[
1.8056617152868313e-15,
4.716283962183864,
-2.7229485554250052
],
[
0,
0,
5.44589489
]
] |
[
58,
13,
13,
13,
46,
46
] |
[
1,
1,
1
] | -0.82045
| 0
| 0
| 191
| 191
|
[
"Ce",
"Al",
"Pd"
] |
mp-1185891
|
mp-1185891
|
MgIn
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59314900
_cell_length_b 5.11989700
_cell_length_c 5.15602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg2 In2'
_cell_volume 94.85299409
_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 0.50000000 0.75000000 0.18524400 1
Mg Mg1 1 0.50000000 0.25000000 0.81475600 1
In In2 1 0.00000000 0.75000000 0.68469700 1
In In3 1 0.00000000 0.25000000 0.31530300 1
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59314900
_cell_length_b 5.11989700
_cell_length_c 5.15602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg2 In2'
_cell_volume 94.85299409
_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 0.50000000 0.75000000 0.81475600 1.0
Mg Mg1 1 0.50000000 0.25000000 0.18524400 1.0
In In2 1 0.00000000 0.75000000 0.31530300 1.0
In In3 1 0.00000000 0.25000000 0.68469700 1.0
|
[
[
1.7965744999999997,
3.83992275,
0.9551217688800002
],
[
1.7965745,
1.27997425,
4.20089823112
],
[
-2.351274552380301e-16,
3.83992275,
3.53031142594
],
[
-7.83758184126767e-17,
1.27997425,
1.6257085740600001
]
] |
[
[
3.593149,
0,
2.2001692108547565e-16
],
[
-3.135032736507068e-16,
5.119897,
3.135032736507068e-16
],
[
0,
0,
5.15602
]
] |
[
12,
12,
49,
49
] |
[
1,
1,
1
] | -0.058734
| 0
| 0.036075
| 51
| 51
|
[
"In",
"Mg"
] |
mp-1186988
|
mp-1186988
|
ScNi3
|
# generated using pymatgen
data_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30168311
_cell_length_b 5.30168311
_cell_length_c 4.22164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi3
_chemical_formula_sum 'Sc2 Ni6'
_cell_volume 102.76384225
_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
Sc Sc0 1 0.33333300 0.66666700 0.75000000 1
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1
Ni Ni2 1 0.15764000 0.31528000 0.25000000 1
Ni Ni3 1 0.68472000 0.84236000 0.25000000 1
Ni Ni4 1 0.15764000 0.84236000 0.25000000 1
Ni Ni5 1 0.84236000 0.68472000 0.75000000 1
Ni Ni6 1 0.31528000 0.15764000 0.75000000 1
Ni Ni7 1 0.84236000 0.15764000 0.75000000 1
|
# generated using pymatgen
data_ScNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30168311
_cell_length_b 5.30168311
_cell_length_c 4.22164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi3
_chemical_formula_sum 'Sc2 Ni6'
_cell_volume 102.76383073
_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
Sc Sc0 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.25000000 1.0
Ni Ni2 1 0.15764000 0.31528000 0.25000000 1.0
Ni Ni3 1 0.68472000 0.84236000 0.25000000 1.0
Ni Ni4 1 0.15764000 0.84236000 0.25000000 1.0
Ni Ni5 1 0.84236000 0.68472000 0.75000000 1.0
Ni Ni6 1 0.31528000 0.15764000 0.75000000 1.0
Ni Ni7 1 0.84236000 0.15764000 0.75000000 1.0
|
[
[
1.0554122500000016,
3.0609285130842916,
-5.929983824223215e-7
],
[
3.166236750000001,
1.5304642565421458,
2.6508412585008094
],
[
3.1662367500000017,
3.8676056134225254,
-1.397206316086576
],
[
3.166236750000001,
1.447574312407823,
-2.804407948916331e-7
],
[
3.1662367500000017,
3.8676056134225254,
1.397204817532224
],
[
1.0554122500000003,
0.7237871562039111,
4.048046981589002
],
[
1.0554122500000012,
3.143818457218614,
2.6508409459432216
],
[
1.0554122500000007,
0.7237871562039115,
1.2536358479702026
]
] |
[
[
4.221649,
0,
2.5850144674868123e-16
],
[
1.7578462642271291e-15,
4.591392769626437,
-2.6508424444975733
],
[
0,
0,
5.30168311
]
] |
[
21,
21,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.389155
| 0
| 0.03302
| 194
| 194
|
[
"Ni",
"Sc"
] |
mp-1215724
|
mp-1215724
|
ZnAg
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89978700
_cell_length_b 7.65996901
_cell_length_c 13.26955928
_cell_angle_alpha 90.62636106
_cell_angle_beta 90.31220267
_cell_angle_gamma 90.66826915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn9 Ag9'
_cell_volume 294.70490437
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76379800 0.00409100 0.33150100 1
Zn Zn1 1 0.75777200 0.49536100 0.83004600 1
Zn Zn2 1 0.24732300 0.49791600 0.16999100 1
Zn Zn3 1 0.24689900 0.99986000 0.66631000 1
Zn Zn4 1 0.75162500 0.66223600 0.01690200 1
Zn Zn5 1 0.75161100 0.15947900 0.51418400 1
Zn Zn6 1 0.75179800 0.64806800 0.32312500 1
Zn Zn7 1 0.98210400 0.00322300 0.00176300 1
Zn Zn8 1 0.92440400 0.50324300 0.49845700 1
Ag Ag9 1 0.74827000 0.14203400 0.82446800 1
Ag Ag10 1 0.73547100 0.19027700 0.16172100 1
Ag Ag11 1 0.74001300 0.69411400 0.66059700 1
Ag Ag12 1 0.27042800 0.83619500 0.47984100 1
Ag Ag13 1 0.26431500 0.34422100 0.98546200 1
Ag Ag14 1 0.25710800 0.84707500 0.17410300 1
Ag Ag15 1 0.25941900 0.35253700 0.66681200 1
Ag Ag16 1 0.28000900 0.31606900 0.34742600 1
Ag Ag17 1 0.26763300 0.80400200 0.84729200 1
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89978700
_cell_length_b 7.65996901
_cell_length_c 13.26955928
_cell_angle_alpha 90.62636106
_cell_angle_beta 90.31220267
_cell_angle_gamma 90.66826915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn9 Ag9'
_cell_volume 294.70490429
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76379800 0.00409100 0.33150100 1.0
Zn Zn1 1 0.75777200 0.49536100 0.83004600 1.0
Zn Zn2 1 0.24732300 0.49791600 0.16999100 1.0
Zn Zn3 1 0.24689900 0.99986000 0.66631000 1.0
Zn Zn4 1 0.75162500 0.66223600 0.01690200 1.0
Zn Zn5 1 0.75161100 0.15947900 0.51418400 1.0
Zn Zn6 1 0.75179800 0.64806800 0.32312500 1.0
Zn Zn7 1 0.98210400 0.00322300 0.00176300 1.0
Zn Zn8 1 0.92440400 0.50324300 0.49845700 1.0
Ag Ag9 1 0.74827000 0.14203400 0.82446800 1.0
Ag Ag10 1 0.73547100 0.19027700 0.16172100 1.0
Ag Ag11 1 0.74001300 0.69411400 0.66059700 1.0
Ag Ag12 1 0.27042800 0.83619500 0.47984100 1.0
Ag Ag13 1 0.26431500 0.34422100 0.98546200 1.0
Ag Ag14 1 0.25710800 0.84707500 0.17410300 1.0
Ag Ag15 1 0.25941900 0.35253700 0.66681200 1.0
Ag Ag16 1 0.28000900 0.31606900 0.34742600 1.0
Ag Ag17 1 0.26763300 0.80400200 0.84729200 1.0
|
[
[
2.2144512682544484,
0.031332907209771596,
4.3864610127910675
],
[
2.1528625375560377,
3.793962417095983,
10.960890891430898
],
[
0.672461704605246,
3.8135311235054106,
2.21010347259154
],
[
0.6261588397924586,
7.6579126381721405,
8.754012981343969
],
[
2.120052834714133,
5.072055521625593,
0.1569517964583771
],
[
2.165158617136264,
1.2214472522383681,
6.797764657269571
],
[
2.1218267430076145,
4.963543023618249,
4.221579708563409
],
[
2.8475607155517815,
0.02468490831999361,
0.00760635881240116
],
[
2.6353448868097042,
3.854330536046709,
6.557558067658881
],
[
2.1570370919657798,
1.0878362607266434,
10.916610181572048
],
[
2.11559116286232,
1.4573286690671499,
2.118412058571077
],
[
2.0835184396276287,
5.316208642142117,
8.696014848570629
],
[
0.7090836416510163,
6.404404875158876,
6.292984669299174
],
[
0.7355355980481422,
2.6363834399058392,
13.043645811291276
],
[
0.6694820541872626,
6.4877346308279815,
2.23527555522457
],
[
0.7205916947090336,
2.700075558301454,
8.814681745397293
],
[
0.7835721620342629,
2.420767697112026,
4.579298690172598
],
[
0.703869711883647,
6.1578391744000935,
11.171637423788882
]
] |
[
[
2.8997439510077565,
0,
-0.015800758302218918
],
[
-0.08979761363331425,
7.658984896057588,
-0.08373759435197964
],
[
0,
0,
13.26955928
]
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.043689
| 0
| 0.01084
| 1
| 1
|
[
"Ag",
"Zn"
] |
mp-29027
|
mp-29027
|
TaI2O
|
# generated using pymatgen
data_TaI2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58397786
_cell_length_b 8.58397786
_cell_length_c 7.53353939
_cell_angle_alpha 75.71721933
_cell_angle_beta 75.71721933
_cell_angle_gamma 26.28321982
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaI2O
_chemical_formula_sum 'Ta2 I4 O2'
_cell_volume 237.78688639
_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 0.00008200 0.00008200 0.70639400 1
Ta Ta1 1 0.99991800 0.99991800 0.29360600 1
I I2 1 0.88341700 0.88341700 0.06538700 1
I I3 1 0.11658300 0.11658300 0.93461300 1
I I4 1 0.85671700 0.85671700 0.58083300 1
I I5 1 0.14328300 0.14328300 0.41916700 1
O O6 1 0.50005500 0.50005500 0.71300500 1
O O7 1 0.49994500 0.49994500 0.28699500 1
|
# generated using pymatgen
data_TaI2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.71834601
_cell_length_b 3.90328200
_cell_length_c 7.53353939
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.67539500
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaI2O
_chemical_formula_sum 'Ta4 I8 O4'
_cell_volume 475.57377313
_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
Ta Ta0 1 0.99991800 0.00000000 0.70639400 1.0
Ta Ta1 1 0.50008200 0.50000000 0.29360600 1.0
Ta Ta2 1 0.49991800 0.50000000 0.70639400 1.0
Ta Ta3 1 0.00008200 0.00000000 0.29360600 1.0
I I4 1 0.61658300 0.50000000 0.06538700 1.0
I I5 1 0.88341700 0.00000000 0.93461300 1.0
I I6 1 0.64328300 0.50000000 0.58083300 1.0
I I7 1 0.85671700 0.00000000 0.41916700 1.0
I I8 1 0.11658300 0.00000000 0.06538700 1.0
I I9 1 0.38341700 0.50000000 0.93461300 1.0
I I10 1 0.14328300 0.00000000 0.58083300 1.0
I I11 1 0.35671700 0.50000000 0.41916700 1.0
O O12 1 0.99994500 0.50000000 0.71300500 1.0
O O13 1 0.50005500 0.00000000 0.28699500 1.0
O O14 1 0.49994500 0.00000000 0.71300500 1.0
O O15 1 0.00005500 0.50000000 0.28699500 1.0
|
[
[
3.494222952177493,
5.14803700098277,
6.382306492312129
],
[
-0.12709242763886766,
2.1397329984548947,
-0.5443560520039559
],
[
0.4147655994470864,
0.4765254169532312,
1.7765036707271273
],
[
2.952364925091539,
6.811244582484433,
4.061446769581048
],
[
0.292586993773603,
4.232977312083377,
1.2531942599355592
],
[
3.0745435307650224,
3.0547926873542877,
4.584756180372614
],
[
1.5909271888924659,
5.196216448449053,
6.8141812982916266
],
[
1.7762033356461597,
2.0915535509886127,
-0.9762308579834537
]
] |
[
[
3.801059376495808,
0,
-0.8874446457974203
],
[
-0.4339288519571823,
7.287769999437665,
-1.858582773894406
],
[
0,
0,
8.58397786
]
] |
[
73,
73,
53,
53,
53,
53,
8,
8
] |
[
1,
1,
1
] | -1.683944
| 0.9266
| 0
| 12
| 12
|
[
"I",
"O",
"Ta"
] |
mp-1094729
|
mp-1094729
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25059700
_cell_length_b 4.83070000
_cell_length_c 5.13409200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg2 Ga2'
_cell_volume 80.61889558
_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 0.50000000 0.59254100 0.00000000 1
Mg Mg1 1 0.00000000 0.40745900 0.50000000 1
Ga Ga2 1 0.00000000 0.08250400 0.00000000 1
Ga Ga3 1 0.50000000 0.91749600 0.50000000 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25059700
_cell_length_b 4.83070000
_cell_length_c 5.13409200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg2 Ga2'
_cell_volume 80.61889558
_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 0.50000000 0.40745900 0.00000000 1.0
Mg Mg1 1 0.00000000 0.59254100 0.50000000 1.0
Ga Ga2 1 0.00000000 0.91749600 0.00000000 1.0
Ga Ga3 1 0.50000000 0.08250400 0.50000000 1.0
|
[
[
1.6252984999999998,
2.8623878087,
2.747915336763428e-16
],
[
-1.205243612399129e-16,
1.9683121913000001,
2.567046
],
[
-2.4404276012403144e-17,
0.3985520728,
2.4404276012403144e-17
],
[
1.6252984999999998,
4.4321479272,
2.5670460000000004
]
] |
[
[
3.250597,
0,
1.9904166056839945e-16
],
[
-2.95795064632056e-16,
4.8307,
2.95795064632056e-16
],
[
0,
0,
5.134092
]
] |
[
12,
12,
31,
31
] |
[
1,
1,
1
] | -0.079171
| 0
| 0.069147
| 59
| 59
|
[
"Ga",
"Mg"
] |
mp-1214585
|
mp-1214585
|
Ba2Pr(CuO2)3
|
# generated using pymatgen
data_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92789300
_cell_length_b 3.92789300
_cell_length_c 12.23912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pr(CuO2)3
_chemical_formula_sum 'Ba2 Pr1 Cu3 O6'
_cell_volume 188.82934651
_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 0.19470900 1
Ba Ba1 1 0.50000000 0.50000000 0.80529100 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.36118900 1
Cu Cu4 1 0.00000000 0.00000000 0.63881100 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.37291400 1
O O7 1 0.00000000 0.50000000 0.62708600 1
O O8 1 0.50000000 0.00000000 0.37291400 1
O O9 1 0.50000000 0.00000000 0.62708600 1
O O10 1 0.00000000 0.00000000 0.14794900 1
O O11 1 0.00000000 0.00000000 0.85205100 1
|
# generated using pymatgen
data_Ba2Pr(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92789300
_cell_length_b 3.92789300
_cell_length_c 12.23912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pr(CuO2)3
_chemical_formula_sum 'Ba2 Pr1 Cu3 O6'
_cell_volume 188.82934651
_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 0.19470900 1.0
Ba Ba1 1 0.50000000 0.50000000 0.80529100 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.36118900 1.0
Cu Cu4 1 0.00000000 0.00000000 0.63881100 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.37291400 1.0
O O7 1 0.00000000 0.50000000 0.62708600 1.0
O O8 1 0.50000000 0.00000000 0.37291400 1.0
O O9 1 0.50000000 0.00000000 0.62708600 1.0
O O10 1 0.00000000 0.00000000 0.14794900 1.0
O O11 1 0.00000000 0.00000000 0.85205100 1.0
|
[
[
1.9639464999999998,
1.9639465,
2.38306681608
],
[
1.9639464999999998,
1.9639465,
9.85605318392
],
[
1.9639464999999998,
1.9639465,
6.11956
],
[
0,
0,
4.42063551368
],
[
0,
0,
7.81848448632
],
[
0,
0,
0
],
[
-1.2025703974608236e-16,
1.9639465,
4.56413919568
],
[
-1.2025703974608236e-16,
1.9639465,
7.6749808043200005
],
[
1.9639465,
0,
4.56413919568
],
[
1.9639465,
0,
7.6749808043200005
],
[
0,
0,
1.8107655648799998
],
[
0,
0,
10.42835443512
]
] |
[
[
3.927893,
0,
2.405140794921647e-16
],
[
-2.405140794921647e-16,
3.927893,
2.405140794921647e-16
],
[
0,
0,
12.23912
]
] |
[
56,
56,
59,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.200192
| 0
| 0
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"Pr"
] |
mp-753229
|
mp-753229
|
Li2Mn3NiO8
|
# generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81422906
_cell_length_b 5.81422906
_cell_length_c 5.93003487
_cell_angle_alpha 61.08891700
_cell_angle_beta 61.08891700
_cell_angle_gamma 60.16810259
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3NiO8
_chemical_formula_sum 'Li2 Mn3 Ni1 O8'
_cell_volume 144.22747172
_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 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.71694400 0.24440400 0.78691500 1
O O7 1 0.24440400 0.71694400 0.78691500 1
O O8 1 0.24553900 0.24553900 0.79413800 1
O O9 1 0.73616500 0.73616500 0.79389600 1
O O10 1 0.26383500 0.26383500 0.20610400 1
O O11 1 0.75446100 0.75446100 0.20586200 1
O O12 1 0.75559600 0.28305600 0.21308500 1
O O13 1 0.28305600 0.75559600 0.21308500 1
|
# generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06200000
_cell_length_b 5.82899600
_cell_length_c 5.93003487
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.96703112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3NiO8
_chemical_formula_sum 'Li4 Mn6 Ni2 O16'
_cell_volume 288.45494300
_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 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.48067400 0.76373000 0.21308500 1.0
O O13 1 0.48067400 0.23627000 0.21308500 1.0
O O14 1 0.24553900 0.00000000 0.20586200 1.0
O O15 1 0.73616500 0.00000000 0.20610400 1.0
O O16 1 0.26383500 0.00000000 0.79389600 1.0
O O17 1 0.75446100 0.00000000 0.79413800 1.0
O O18 1 0.51932600 0.76373000 0.78691500 1.0
O O19 1 0.51932600 0.23627000 0.78691500 1.0
O O20 1 0.98067400 0.26373000 0.21308500 1.0
O O21 1 0.98067400 0.73627000 0.21308500 1.0
O O22 1 0.74553900 0.50000000 0.20586200 1.0
O O23 1 0.23616500 0.50000000 0.20610400 1.0
O O24 1 0.76383500 0.50000000 0.79389600 1.0
O O25 1 0.25446100 0.50000000 0.79413800 1.0
O O26 1 0.01932600 0.26373000 0.78691500 1.0
O O27 1 0.01932600 0.73627000 0.78691500 1.0
|
[
[
0,
0,
2.965017435
],
[
3.4206580808865494,
2.389331679709589,
5.775916471938004
],
[
0.875854249238151,
2.389331679709589,
1.4054495184690021
],
[
3.4206580808865494,
2.389331679709589,
2.8108990369380042
],
[
4.296512330124701,
4.778663359419178,
10.146383425407006
],
[
0,
0,
0
],
[
4.341518792701114,
1.3526293358637547,
4.183147386787682
],
[
2.7642279213568384,
3.6107389197236928,
4.183147386787682
],
[
5.161506232727494,
3.605315136810752,
5.462196235022507
],
[
1.804978649541406,
1.260778647432359,
2.705431001667556
],
[
5.036337512231693,
3.517884711986819,
8.846401942208452
],
[
1.6798099290456048,
1.1733482226084253,
6.089636708853501
],
[
4.077088240416261,
1.167924439695484,
7.368685557088326
],
[
2.4997973690719846,
3.4260340235554225,
7.368685557088327
]
] |
[
[
5.089607663296797,
0,
2.8108990369380042
],
[
1.751708498476302,
4.778663359419178,
2.8108990369380042
],
[
0,
0,
5.93003487
]
] |
[
3,
3,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.878209
| 0.5344
| 0.072445
| 12
| 12
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-1284950
|
mp-1284950
|
LaNiO3
|
# generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43389340
_cell_length_b 7.71836047
_cell_length_c 5.55643375
_cell_angle_alpha 89.90964166
_cell_angle_beta 90.12785684
_cell_angle_gamma 91.57863494
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiO3
_chemical_formula_sum 'La4 Ni4 O12'
_cell_volume 232.95169096
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.49813600 0.75000900 0.00259100 1
La La1 1 0.99838600 0.24962600 0.50278000 1
La La2 1 0.50178500 0.25002300 0.99750000 1
La La3 1 0.00171000 0.75029800 0.49715800 1
Ni Ni4 1 0.49993500 0.99997800 0.50002600 1
Ni Ni5 1 0.99988100 0.00004700 0.00005200 1
Ni Ni6 1 0.00007700 0.50004500 0.99991300 1
Ni Ni7 1 0.50007900 0.49996600 0.50003900 1
O O8 1 0.77655200 0.46168200 0.73540500 1
O O9 1 0.27628100 0.96169700 0.23523900 1
O O10 1 0.99501200 0.25893300 0.07174200 1
O O11 1 0.49511500 0.75895800 0.57160100 1
O O12 1 0.73268800 0.53635300 0.22035500 1
O O13 1 0.23230300 0.03620300 0.72056500 1
O O14 1 0.22367900 0.53834000 0.26443900 1
O O15 1 0.72347800 0.03828700 0.76489300 1
O O16 1 0.26744500 0.46361100 0.77955400 1
O O17 1 0.76753300 0.96380600 0.27950300 1
O O18 1 0.00521200 0.74112700 0.92820500 1
O O19 1 0.50471300 0.24101000 0.42844000 1
|
# generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42362619
_cell_length_b 5.42364995
_cell_length_c 5.43389340
_cell_angle_alpha 61.30160463
_cell_angle_beta 61.15202866
_cell_angle_gamma 61.62660884
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiO3
_chemical_formula_sum 'La2 Ni2 O6'
_cell_volume 116.47584550
_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 0.74713200 0.75250300 0.74844350 1.0
La La1 1 0.25286800 0.24749700 0.25155650 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.72636750 0.19701150 0.31472700 1.0
O O5 1 0.18727400 0.33061700 0.73611800 1.0
O O6 1 0.31581800 0.75673800 0.19621750 1.0
O O7 1 0.27363250 0.80298850 0.68527300 1.0
O O8 1 0.68418200 0.24326200 0.80378250 1.0
O O9 1 0.81272600 0.66938300 0.26388200 1.0
|
[
[
2.7057590565514853,
0.014396667453648692,
2.004067781263997
],
[
5.416948963209533,
2.793653594112501,
5.936707399929802
],
[
2.7134792172529516,
5.542522495181232,
5.854968044337073
],
[
0.003241741884843295,
2.7624154372524417,
1.923189546410808
],
[
2.7094808623805298,
2.7783512312536245,
0.07062732908010494
],
[
5.43118398487697,
0.00028893350350819305,
7.867677177244173
],
[
-0.011743200849083478,
5.555930121026718,
3.850082424654499
],
[
2.710262887932652,
2.778423464629501,
3.9299216269642363
],
[
4.2091548601153,
4.086214291296995,
4.26473626355626
],
[
1.497850605268414,
1.3070851621493111,
0.3349336563470923
],
[
5.403864469372472,
0.3986282193977864,
5.86814462710073
],
[
2.682428905283934,
3.1760515295920677,
1.9295578309606574
],
[
3.9771573256650052,
1.2243835031836194,
3.6863454935813578
],
[
1.2530667590049205,
4.003757114526581,
7.467393752293075
],
[
1.2117702854407177,
1.4693324371962202,
3.594425316353856
],
[
3.9205072132502683,
4.250061813440258,
7.524448040248975
],
[
1.4432347098893534,
4.331524392188982,
4.1732485112772535
],
[
4.165710088901804,
1.5530342505971326,
0.39180707283469834
],
[
0.017021400627983137,
5.157490819688918,
1.9907217046617074
],
[
2.736304816362517,
2.3805898123663627,
5.929958485959346
]
] |
[
[
5.43183100521711,
0,
0.14969773988151522
],
[
-0.012162509974853025,
5.556413529003741,
-0.008762773211591489
],
[
0,
0,
7.71836047
]
] |
[
57,
57,
57,
57,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.451816
| 0.356
| 0.019889
| 2
| 2
|
[
"La",
"Ni",
"O"
] |
mp-1068021
|
mp-1068021
|
Sm(MgBi)2
|
# generated using pymatgen
data_Sm(MgBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86968755
_cell_length_b 4.86968755
_cell_length_c 7.40570900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(MgBi)2
_chemical_formula_sum 'Sm1 Mg2 Bi2'
_cell_volume 152.08959215
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.66666700 0.33333300 0.35747800 1
Mg Mg2 1 0.33333300 0.66666700 0.64252200 1
Bi Bi3 1 0.66666700 0.33333300 0.75958400 1
Bi Bi4 1 0.33333300 0.66666700 0.24041600 1
|
# generated using pymatgen
data_Sm(MgBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86968755
_cell_length_b 4.86968755
_cell_length_c 7.40570900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(MgBi)2
_chemical_formula_sum 'Sm1 Mg2 Bi2'
_cell_volume 152.08958266
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.35747800 1.0
Mg Mg2 1 0.33333333 0.66666667 0.64252200 1.0
Bi Bi3 1 0.66666667 0.33333333 0.75958400 1.0
Bi Bi4 1 0.33333333 0.66666667 0.24041600 1.0
|
[
[
0,
0,
0
],
[
-9.943782093113727e-16,
2.8115153317365555,
4.758330958098001
],
[
2.4348439987601136,
1.4057576658682773,
2.6473780419020008
],
[
-9.943782093113727e-16,
2.8115153317365555,
1.7804509349440012
],
[
2.4348439987601136,
1.4057576658682773,
5.625258065056001
]
] |
[
[
4.869687997520227,
0,
1.3794703384680172e-15
],
[
-2.434843998760116,
4.217272997604833,
2.9818236354776083e-16
],
[
0,
0,
7.405709
]
] |
[
62,
12,
12,
83,
83
] |
[
1,
1,
1
] | -0.411606
| 0
| 0.056748
| 164
| 164
|
[
"Bi",
"Mg",
"Sm"
] |
mp-3136
|
mp-3136
|
NaNbO3
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00933500
_cell_length_b 4.00933500
_cell_length_c 4.00933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na1 Nb1 O3'
_cell_volume 64.44912652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00933500
_cell_length_b 4.00933500
_cell_length_c 4.00933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na1 Nb1 O3'
_cell_volume 64.44912652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0046675,
2.0046675,
2.0046675000000005
],
[
2.0046675,
2.0046675,
2.4550096372297266e-16
],
[
-1.2275048186148633e-16,
2.0046675,
2.0046675
],
[
2.0046675,
0,
2.0046675
]
] |
[
[
4.009335,
0,
2.4550096372297266e-16
],
[
-2.4550096372297266e-16,
4.009335,
2.4550096372297266e-16
],
[
0,
0,
4.009335
]
] |
[
11,
41,
8,
8,
8
] |
[
1,
1,
1
] | -2.804323
| 1.5859
| 0.041195
| 221
| 221
|
[
"Na",
"Nb",
"O"
] |
mp-1228691
|
mp-1228691
|
Al4GaSb5
|
# generated using pymatgen
data_Al4GaSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.65411469
_cell_length_b 11.65411469
_cell_length_c 11.65411469
_cell_angle_alpha 158.18816389
_cell_angle_beta 149.02009783
_cell_angle_gamma 38.20925421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4GaSb5
_chemical_formula_sum 'Al4 Ga1 Sb5'
_cell_volume 302.29575794
_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 0.39999000 0.40001900 0.99997100 1
Al Al1 1 0.79998000 0.80000700 0.99997400 1
Al Al2 1 0.19996700 0.19999300 0.99997400 1
Al Al3 1 0.59995200 0.59998100 0.99997100 1
Ga Ga4 1 0.00001600 0.00000000 0.00001600 1
Sb Sb5 1 0.75001600 0.50000000 0.25001600 1
Sb Sb6 1 0.15003800 0.90002700 0.25001100 1
Sb Sb7 1 0.55001100 0.29998300 0.25002800 1
Sb Sb8 1 0.95004600 0.70001700 0.25002800 1
Sb Sb9 1 0.34998400 0.09997300 0.25001100 1
|
# generated using pymatgen
data_Al4GaSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40984400
_cell_length_b 6.22491400
_cell_length_c 22.02446999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4GaSb5
_chemical_formula_sum 'Al8 Ga2 Sb10'
_cell_volume 604.59151525
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.49997100 0.09998100 1.0
Al Al1 1 0.00000000 0.99997350 0.19999350 1.0
Al Al2 1 0.50000000 0.49997350 0.30000650 1.0
Al Al3 1 0.00000000 0.99997100 0.40001900 1.0
Al Al4 1 0.00000000 0.99997100 0.59998100 1.0
Al Al5 1 0.50000000 0.49997350 0.69999350 1.0
Al Al6 1 0.00000000 0.99997350 0.80000650 1.0
Al Al7 1 0.50000000 0.49997100 0.90001900 1.0
Ga Ga8 1 0.00000000 0.00001600 0.00000000 1.0
Ga Ga9 1 0.50000000 0.50001600 0.50000000 1.0
Sb Sb10 1 0.50000000 0.75001600 0.00000000 1.0
Sb Sb11 1 0.00000000 0.25001100 0.09997300 1.0
Sb Sb12 1 0.50000000 0.75002800 0.20001700 1.0
Sb Sb13 1 0.00000000 0.25002800 0.29998300 1.0
Sb Sb14 1 0.50000000 0.75001100 0.40002700 1.0
Sb Sb15 1 0.00000000 0.25001600 0.50000000 1.0
Sb Sb16 1 0.50000000 0.75001100 0.59997300 1.0
Sb Sb17 1 0.00000000 0.25002800 0.70001700 1.0
Sb Sb18 1 0.50000000 0.75002800 0.79998300 1.0
Sb Sb19 1 0.00000000 0.25001100 0.90002700 1.0
|
[
[
2.4058404649279415,
3.594209930717941,
0.832291811576887
],
[
0.8019429263419783,
1.1981698144067643,
4.162103629647461
],
[
3.207920996658496,
4.792397715874847,
4.995121272710193
],
[
1.604017526263893,
2.3963875508139045,
8.324913958575639
],
[
-0.32031688658908986,
5.990154203028366,
-1.6624572229442982
],
[
2.085023913021765,
1.4974666677565271,
-0.8327586924803496
],
[
0.16064140505563604,
5.091484910472964,
0.8337352004735035
],
[
2.887071238761296,
2.6955466284125866,
3.3298984282553987
],
[
1.282980265133944,
0.29923695084929225,
6.658729619093446
],
[
3.6890812060264984,
3.8937583745696793,
7.492361657042106
]
] |
[
[
4.3301985816097925,
0,
-0.8343286731002971
],
[
-0.3203220117412777,
5.990250047029119,
-1.6624838226854612
],
[
0,
0,
11.65411469
]
] |
[
13,
13,
13,
13,
31,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.245693
| 0.9979
| 0.009259
| 44
| 44
|
[
"Al",
"Ga",
"Sb"
] |
mp-1186697
|
mp-1186697
|
Pr2TlIn
|
# generated using pymatgen
data_Pr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55560787
_cell_length_b 5.55560787
_cell_length_c 5.55560787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlIn
_chemical_formula_sum 'Pr2 Tl1 In1'
_cell_volume 121.24944407
_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 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85681600
_cell_length_b 7.85681600
_cell_length_c 7.85681600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlIn
_chemical_formula_sum 'Pr8 Tl4 In4'
_cell_volume 484.99777572
_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 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.811297548884755,
3.402101123122625,
8.333411805
],
[
1.6037658496282496,
1.1340337077075422,
2.777803935
],
[
0,
0,
0
],
[
3.2075316992565037,
2.268067415415084,
5.555607870000001
]
] |
[
[
4.811297548884755,
0,
2.7778039350000006
],
[
1.6037658496282519,
4.536134830830167,
2.7778039350000006
],
[
0,
0,
5.55560787
]
] |
[
59,
59,
81,
49
] |
[
1,
1,
1
] | -0.437351
| 0
| 0.00341
| 225
| 225
|
[
"In",
"Pr",
"Tl"
] |
mp-1183199
|
mp-1183199
|
AcTlRh2
|
# generated using pymatgen
data_AcTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97984335
_cell_length_b 4.97984335
_cell_length_c 4.97984335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTlRh2
_chemical_formula_sum 'Ac1 Tl1 Rh2'
_cell_volume 87.32368328
_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
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04256200
_cell_length_b 7.04256200
_cell_length_c 7.04256200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTlRh2
_chemical_formula_sum 'Ac4 Tl4 Rh8'
_cell_volume 349.29473371
_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
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.875113898644668,
2.0330125344153362,
4.97984335
],
[
0,
0,
0
],
[
4.312670847967001,
3.0495188016230053,
7.469765025000001
],
[
1.4375569493223337,
1.0165062672076688,
2.489921675000001
]
] |
[
[
4.312670847967001,
0,
2.4899216750000006
],
[
1.437556949322333,
4.066025068830673,
2.4899216750000006
],
[
0,
0,
4.9798433499999994
]
] |
[
89,
81,
45,
45
] |
[
1,
1,
1
] | -0.3262
| 0
| 0
| 225
| 225
|
[
"Ac",
"Rh",
"Tl"
] |
mp-999389
|
mp-999389
|
NbFe3
|
# generated using pymatgen
data_NbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18436236
_cell_length_b 4.18436236
_cell_length_c 4.18436236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe3
_chemical_formula_sum 'Nb1 Fe3'
_cell_volume 51.80514131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91758200
_cell_length_b 5.91758200
_cell_length_c 5.91758200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe3
_chemical_formula_sum 'Nb4 Fe12'
_cell_volume 207.22056517
_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 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe10 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe13 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.623764102399405,
2.562388170227002,
6.27654354
],
[
1.2079213674664684,
0.854129390075667,
2.0921811800000003
],
[
2.4158427349329363,
1.7082587801513351,
4.18436236
]
] |
[
[
3.6237641023994063,
0,
2.0921811800000003
],
[
1.2079213674664677,
3.4165175603026694,
2.0921811800000008
],
[
0,
0,
4.184362359999999
]
] |
[
41,
26,
26,
26
] |
[
1,
1,
1
] | -0.048562
| 0
| 0.05254
| 225
| 225
|
[
"Nb",
"Fe"
] |
mp-3319
|
mp-3319
|
Mg(RhO2)2
|
# generated using pymatgen
data_Mg(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12543270
_cell_length_b 6.12543270
_cell_length_c 6.12543270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(RhO2)2
_chemical_formula_sum 'Mg2 Rh4 O8'
_cell_volume 162.51569900
_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 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.12500000 0.62500000 1
Rh Rh3 1 0.12500000 0.62500000 0.12500000 1
Rh Rh4 1 0.62500000 0.12500000 0.12500000 1
Rh Rh5 1 0.12500000 0.12500000 0.12500000 1
O O6 1 0.88512100 0.34463800 0.88512100 1
O O7 1 0.36487900 0.36487900 0.90536200 1
O O8 1 0.36487900 0.36487900 0.36487900 1
O O9 1 0.90536200 0.36487900 0.36487900 1
O O10 1 0.88512100 0.88512100 0.88512100 1
O O11 1 0.34463800 0.88512100 0.88512100 1
O O12 1 0.36487900 0.90536200 0.36487900 1
O O13 1 0.88512100 0.88512100 0.34463800 1
|
# generated using pymatgen
data_Mg(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66267000
_cell_length_b 8.66267000
_cell_length_c 8.66267000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(RhO2)2
_chemical_formula_sum 'Mg8 Rh16 O32'
_cell_volume 650.06279593
_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
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh9 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh10 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh11 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh12 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh13 1 0.37500000 0.87500000 0.12500000 1.0
Rh Rh14 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh15 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh16 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh17 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh18 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh19 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh20 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh21 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh22 1 0.87500000 0.62500000 0.87500000 1.0
Rh Rh23 1 0.62500000 0.62500000 0.62500000 1.0
O O24 1 0.11487933 0.11487933 0.38512067 1.0
O O25 1 0.36487933 0.63512067 0.13512067 1.0
O O26 1 0.36487933 0.36487933 0.86487933 1.0
O O27 1 0.13512067 0.86487933 0.13512067 1.0
O O28 1 0.38512067 0.38512067 0.38512067 1.0
O O29 1 0.11487933 0.38512067 0.11487933 1.0
O O30 1 0.13512067 0.13512067 0.86487933 1.0
O O31 1 0.38512067 0.11487933 0.11487933 1.0
O O32 1 0.11487933 0.61487933 0.88512067 1.0
O O33 1 0.36487933 0.13512067 0.63512067 1.0
O O34 1 0.36487933 0.86487933 0.36487933 1.0
O O35 1 0.13512067 0.36487933 0.63512067 1.0
O O36 1 0.38512067 0.88512067 0.88512067 1.0
O O37 1 0.11487933 0.88512067 0.61487933 1.0
O O38 1 0.13512067 0.63512067 0.36487933 1.0
O O39 1 0.38512067 0.61487933 0.61487933 1.0
O O40 1 0.61487933 0.11487933 0.88512067 1.0
O O41 1 0.86487933 0.63512067 0.63512067 1.0
O O42 1 0.86487933 0.36487933 0.36487933 1.0
O O43 1 0.63512067 0.86487933 0.63512067 1.0
O O44 1 0.88512067 0.38512067 0.88512067 1.0
O O45 1 0.61487933 0.38512067 0.61487933 1.0
O O46 1 0.63512067 0.13512067 0.36487933 1.0
O O47 1 0.88512067 0.11487933 0.61487933 1.0
O O48 1 0.61487933 0.61487933 0.38512067 1.0
O O49 1 0.86487933 0.13512067 0.13512067 1.0
O O50 1 0.86487933 0.86487933 0.86487933 1.0
O O51 1 0.63512067 0.36487933 0.13512067 1.0
O O52 1 0.88512067 0.88512067 0.38512067 1.0
O O53 1 0.61487933 0.88512067 0.11487933 1.0
O O54 1 0.63512067 0.63512067 0.86487933 1.0
O O55 1 0.88512067 0.61487933 0.11487933 1.0
|
[
[
1.7682601091239682,
1.2503487140632232,
3.062716350000001
],
[
3.536520218247936,
2.5006974281264456,
6.125432700000001
],
[
5.304780327371904,
1.8755230710948338,
9.18814905
],
[
6.188910381933888,
4.376220499221278,
10.719507225000001
],
[
6.188910381933888,
4.376220499221278,
7.656790875
],
[
3.5365202182479356,
4.376220499221278,
9.18814905
],
[
0.8125491170845363,
0.5745552396914765,
1.40737022900295
],
[
3.5365166817277176,
0.473322006406062,
6.125432700000001
],
[
1.6250876246084178,
3.176490902498191,
6.1254327
],
[
4.492231210287367,
3.176490902498192,
4.470086579002952
],
[
3.6796927027634854,
0.5745552396914765,
3.062716350000001
],
[
0.8125491170845363,
0.5745552396914765,
4.71806247099705
],
[
4.492231210287367,
3.176490902498192,
7.780778820997051
],
[
1.7682636456441858,
3.2777241357836067,
3.0627163500000005
]
] |
[
[
5.304780327371904,
0,
3.062716350000001
],
[
1.7682601091239678,
5.0013948562528885,
3.0627163500000005
],
[
0,
0,
6.125432699999999
]
] |
[
12,
12,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.645077
| 1.2878
| 0.010927
| 227
| 227
|
[
"Mg",
"O",
"Rh"
] |
mp-1520732
|
mp-1520732
|
SrCaGdBiO6
|
# generated using pymatgen
data_SrCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88501932
_cell_length_b 6.06965528
_cell_length_c 8.46564145
_cell_angle_alpha 89.93206182
_cell_angle_beta 89.72135816
_cell_angle_gamma 89.95430366
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaGdBiO6
_chemical_formula_sum 'Sr2 Ca2 Gd2 Bi2 O12'
_cell_volume 302.38915545
_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 0.51130119 0.55089904 0.25030004 1
Sr Sr1 1 0.48869881 0.44910096 0.74969996 1
Ca Ca2 1 0.98524419 0.04998194 0.24823207 1
Ca Ca3 1 0.01475581 0.95001806 0.75176793 1
Gd Gd4 1 0.50000000 0.00000000 -0.00000000 1
Gd Gd5 1 -0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 -0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.18338885 0.20407163 0.93632298 1
O O9 1 0.31235164 0.70781352 0.55575501 1
O O10 1 0.81661115 0.79592837 0.06367702 1
O O11 1 0.68764836 0.29218648 0.44424499 1
O O12 1 0.29365428 0.69417647 0.94802921 1
O O13 1 0.20496022 0.18921895 0.56484476 1
O O14 1 0.70634572 0.30582353 0.05197079 1
O O15 1 0.79503978 0.81078105 0.43515524 1
O O16 1 0.37832818 0.96448348 0.25991019 1
O O17 1 0.10024487 0.44067439 0.24082869 1
O O18 1 0.62167182 0.03551652 0.74008981 1
O O19 1 0.89975513 0.55932561 0.75917131 1
|
# generated using pymatgen
data_SrCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88501932
_cell_length_b 6.06965528
_cell_length_c 8.46564145
_cell_angle_alpha 89.93206182
_cell_angle_beta 89.72135816
_cell_angle_gamma 89.95430366
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaGdBiO6
_chemical_formula_sum 'Sr2 Ca2 Gd2 Bi2 O12'
_cell_volume 302.38915598
_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 0.51130119 0.55089904 0.25030004 1.0
Sr Sr1 1 0.48869881 0.44910096 0.74969996 1.0
Ca Ca2 1 0.98524419 0.04998194 0.24823207 1.0
Ca Ca3 1 0.01475581 0.95001806 0.75176793 1.0
Gd Gd4 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.18338885 0.20407163 0.93632298 1.0
O O9 1 0.31235164 0.70781352 0.55575501 1.0
O O10 1 0.81661115 0.79592837 0.06367702 1.0
O O11 1 0.68764836 0.29218648 0.44424499 1.0
O O12 1 0.29365428 0.69417647 0.94802921 1.0
O O13 1 0.20496022 0.18921895 0.56484476 1.0
O O14 1 0.70634572 0.30582353 0.05197079 1.0
O O15 1 0.79503978 0.81078105 0.43515524 1.0
O O16 1 0.37832818 0.96448348 0.25991019 1.0
O O17 1 0.10024487 0.44067439 0.24082869 1.0
O O18 1 0.62167182 0.03551652 0.74008981 1.0
O O19 1 0.89975513 0.55932561 0.75917131 1.0
|
[
[
3.011629374648347,
3.3437638680610156,
2.1375486961421926
],
[
2.8781262713276594,
2.7258852423477005,
6.363909831515055
],
[
5.798352736291083,
0.30337283765750184,
2.130001128948455
],
[
0.09140290968492454,
5.766276272751214,
6.371457398708792
],
[
2.9424748635899975,
0,
0.014310008187924815
],
[
0.0024029593980059156,
3.034824555204358,
4.2364192556406985
],
[
0.0024029593980059156,
3.034824555204358,
0.003598530640698787
],
[
2.9424748635899975,
0,
4.247130733187925
],
[
1.0802149144577027,
1.2386431874891566,
7.933291937992574
],
[
1.8415753929020633,
4.296179702003262,
4.71885633503223
],
[
4.809540731518304,
4.83100592291956,
0.5681665896646733
],
[
4.0481802530739435,
1.7734694084054543,
3.7826021926250175
],
[
1.7314768307161599,
4.213407593602163,
8.039075796883886
],
[
1.2070899616801183,
1.1484926315399713,
4.789000998302851
],
[
4.158278815259847,
1.8562415168065534,
0.4623827307733601
],
[
4.6826656842958885,
4.9211564788687445,
3.7124575293543955
],
[
2.2310775489604793,
5.8540762963859025,
2.2180756831588764
],
[
0.5920538656915162,
2.6747389192434037,
2.044809910824168
],
[
3.6586780970155277,
0.2155728140228134,
6.28338284449837
],
[
5.297701780284491,
3.394910191165313,
6.456648616833079
]
] |
[
[
5.884949727179995,
0,
0.02862001637584963
],
[
0.004805918796011831,
6.069649110408716,
0.007197061281397574
],
[
0,
0,
8.46564145
]
] |
[
38,
38,
20,
20,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.822198
| 1.5225
| 0
| 2
| 2
|
[
"Bi",
"Ca",
"Gd",
"O",
"Sr"
] |
mp-1275414
|
mp-1275414
|
Li2CoNiO4
|
# generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97562307
_cell_length_b 5.05352989
_cell_length_c 5.05668703
_cell_angle_alpha 70.95803803
_cell_angle_beta 88.94933603
_cell_angle_gamma 90.56713036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoNiO4
_chemical_formula_sum 'Li2 Co1 Ni1 O4'
_cell_volume 71.85630952
_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 0.50000200 0.50000100 1
Li Li1 1 0.49999900 0.00000200 0.50000100 1
Co Co2 1 0.49999900 0.50000000 0.00000100 1
Ni Ni3 1 0.00000300 0.99998700 0.99999600 1
O O4 1 0.95746300 0.73856600 0.76041900 1
O O5 1 0.04253600 0.26143800 0.23958100 1
O O6 1 0.51221700 0.26895800 0.78585900 1
O O7 1 0.48778300 0.73104600 0.21414300 1
|
# generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97562307
_cell_length_b 5.05352989
_cell_length_c 5.05668703
_cell_angle_alpha 109.04196197
_cell_angle_beta 91.05066397
_cell_angle_gamma 90.56713036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoNiO4
_chemical_formula_sum 'Li2 Co1 Ni1 O4'
_cell_volume 71.85630937
_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 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.04253700 0.26143400 0.76041900 1.0
O O5 1 0.95746300 0.73856600 0.23958100 1.0
O O6 1 0.48778300 0.73104200 0.78585900 1.0
O O7 1 0.51221700 0.26895800 0.21414100 1.0
|
[
[
2.934989621760687,
2.388153323500468,
1.6494056060412725
],
[
1.4072978817926713,
4.776316199652441,
0.8523031368800978
],
[
1.4474310442441138,
2.3881628761519726,
-0.8516599781954369
],
[
2.9751128153773796,
0.00006209223478067624,
5.002082967242151
],
[
0.10556836754964913,
1.24869394672783,
3.4118361116843574
],
[
2.789291066882379,
3.527612700273106,
-0.05847250181714615
],
[
1.3925360276485323,
3.4916947306157806,
2.741910106797523
],
[
1.5023204316607115,
1.2846119163851555,
0.6114636710063137
]
] |
[
[
2.9751227842121297,
0,
-0.054562565721292276
],
[
-0.08026664596946981,
4.776325752303945,
-1.6487673949185102
],
[
0,
0,
5.05668703
]
] |
[
3,
3,
27,
28,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.582478
| 0.1668
| 0.057968
| 2
| 2
|
[
"Co",
"Li",
"Ni",
"O"
] |
mp-1102049
|
mp-1102049
|
TaBe3
|
# generated using pymatgen
data_TaBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46210453
_cell_length_b 7.46210453
_cell_length_c 7.46210451
_cell_angle_alpha 35.62144657
_cell_angle_beta 35.62144657
_cell_angle_gamma 35.62144647
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBe3
_chemical_formula_sum 'Ta3 Be9'
_cell_volume 125.98697639
_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
Ta Ta0 1 0.86009200 0.86009200 0.86009200 1
Ta Ta1 1 0.13990800 0.13990800 0.13990800 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Be Be3 1 0.41562700 0.92475700 0.41562700 1
Be Be4 1 0.41562700 0.41562700 0.92475700 1
Be Be5 1 0.92475700 0.41562700 0.41562700 1
Be Be6 1 0.58437300 0.07524300 0.58437300 1
Be Be7 1 0.58437300 0.58437300 0.07524300 1
Be Be8 1 0.07524300 0.58437300 0.58437300 1
Be Be9 1 0.66540000 0.66540000 0.66540000 1
Be Be10 1 0.33460000 0.33460000 0.33460000 1
Be Be11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TaBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56492000
_cell_length_b 4.56492000
_cell_length_c 20.94353244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBe3
_chemical_formula_sum 'Ta9 Be27'
_cell_volume 377.96092955
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.86009200 1.0
Ta Ta1 1 0.33333333 0.66666667 0.80657467 1.0
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta3 1 0.66666667 0.33333333 0.19342533 1.0
Ta Ta4 1 0.00000000 0.00000000 0.13990800 1.0
Ta Ta5 1 0.66666667 0.33333333 0.33333333 1.0
Ta Ta6 1 0.33333333 0.66666667 0.52675867 1.0
Ta Ta7 1 0.66666667 0.33333333 0.47324133 1.0
Ta Ta8 1 0.33333333 0.66666667 0.66666667 1.0
Be Be9 1 0.49695667 0.50304333 0.91867033 1.0
Be Be10 1 0.49695667 0.99391333 0.91867033 1.0
Be Be11 1 0.00608667 0.50304333 0.91867033 1.0
Be Be12 1 0.83637667 0.16362333 0.74799633 1.0
Be Be13 1 0.83637667 0.67275333 0.74799633 1.0
Be Be14 1 0.32724667 0.16362333 0.74799633 1.0
Be Be15 1 0.66666667 0.33333333 0.99873333 1.0
Be Be16 1 0.66666667 0.33333333 0.66793333 1.0
Be Be17 1 0.66666667 0.33333333 0.83333333 1.0
Be Be18 1 0.16362333 0.83637667 0.25200367 1.0
Be Be19 1 0.16362333 0.32724667 0.25200367 1.0
Be Be20 1 0.67275333 0.83637667 0.25200367 1.0
Be Be21 1 0.50304333 0.49695667 0.08132967 1.0
Be Be22 1 0.50304333 0.00608667 0.08132967 1.0
Be Be23 1 0.99391333 0.49695667 0.08132967 1.0
Be Be24 1 0.33333333 0.66666667 0.33206667 1.0
Be Be25 1 0.33333333 0.66666667 0.00126667 1.0
Be Be26 1 0.33333333 0.66666667 0.16666667 1.0
Be Be27 1 0.83029000 0.16971000 0.58533700 1.0
Be Be28 1 0.83029000 0.66058000 0.58533700 1.0
Be Be29 1 0.33942000 0.16971000 0.58533700 1.0
Be Be30 1 0.16971000 0.83029000 0.41466300 1.0
Be Be31 1 0.16971000 0.33942000 0.41466300 1.0
Be Be32 1 0.66058000 0.83029000 0.41466300 1.0
Be Be33 1 0.00000000 0.00000000 0.66540000 1.0
Be Be34 1 0.00000000 0.00000000 0.33460000 1.0
Be Be35 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
5.414198513067005,
3.3412286382379817,
5.533896678473028
],
[
0.8807077447135638,
0.5435053649128228,
4.720783887481205
],
[
0,
0,
0
],
[
4.829079836273511,
1.6146003395275592,
3.6922335493824705
],
[
2.616333003202565,
1.6146003395275592,
2.9813414256984805
],
[
3.6085117931554396,
3.592434962551728,
3.69223354938247
],
[
1.4658264215070582,
2.2701336636232448,
6.562447016571763
],
[
3.6785732545780045,
2.2701336636232448,
7.273339140255753
],
[
2.68639446462513,
0.29229904059907613,
6.562447016571764
],
[
4.188630623927191,
2.584902005696546,
1.8865361047699476
],
[
2.1062756338533783,
1.2998319974542591,
8.368144461184286
],
[
3.1474531288902843,
1.942367001575402,
5.127340282977117
]
] |
[
[
4.3461332725845,
0,
1.3962880279771173
],
[
1.9487729851960693,
3.884734003150804,
1.3962880279771166
],
[
0,
0,
7.46210451
]
] |
[
73,
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
4
] |
[
1,
1,
1
] | -0.238537
| 0
| 0
| 166
| 166
|
[
"Be",
"Ta"
] |
mp-29588
|
mp-29588
|
Nd3(BN2)2
|
# generated using pymatgen
data_Nd3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52385140
_cell_length_b 6.52385140
_cell_length_c 6.52385140
_cell_angle_alpha 148.36023692
_cell_angle_beta 122.17288125
_cell_angle_gamma 67.42833030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(BN2)2
_chemical_formula_sum 'Nd3 B2 N4'
_cell_volume 121.76861397
_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 0.70182800 0.20182800 0.50000000 1
Nd Nd1 1 0.29817200 0.79817200 0.50000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.35696300 0.50000000 0.85696300 1
B B4 1 0.64303700 0.50000000 0.14303700 1
N N5 1 0.36274300 0.61895600 0.74378700 1
N N6 1 0.87516900 0.61895600 0.25621300 1
N N7 1 0.12483100 0.38104400 0.74378700 1
N N8 1 0.63725700 0.38104400 0.25621300 1
|
# generated using pymatgen
data_Nd3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55698800
_cell_length_b 6.30842800
_cell_length_c 10.85330000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(BN2)2
_chemical_formula_sum 'Nd6 B4 N8'
_cell_volume 243.53722792
_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 0.50000000 0.00000000 0.29817200 1.0
Nd Nd1 1 0.00000000 0.50000000 0.20182800 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.00000000 0.50000000 0.79817200 1.0
Nd Nd4 1 0.50000000 0.00000000 0.70182800 1.0
Nd Nd5 1 0.50000000 0.50000000 0.50000000 1.0
B B6 1 0.50000000 0.35696300 0.00000000 1.0
B B7 1 0.50000000 0.64303700 0.00000000 1.0
B B8 1 0.00000000 0.85696300 0.50000000 1.0
B B9 1 0.00000000 0.14303700 0.50000000 1.0
N N10 1 0.00000000 0.74378700 0.38104400 1.0
N N11 1 0.00000000 0.25621300 0.38104400 1.0
N N12 1 0.50000000 0.24378700 0.11895600 1.0
N N13 1 0.50000000 0.75621300 0.11895600 1.0
N N14 1 0.50000000 0.24378700 0.88104400 1.0
N N15 1 0.50000000 0.75621300 0.88104400 1.0
N N16 1 0.00000000 0.74378700 0.61895600 1.0
N N17 1 0.00000000 0.25621300 0.61895600 1.0
|
[
[
2.4738662914995073,
1.6262411975310906,
2.207041901523578
],
[
0.08417235744492924,
3.8277960612695043,
0.2970653125156623
],
[
0,
0,
0
],
[
1.155403468663312,
3.5071477567873584,
-2.4461433874954124
],
[
1.4026351802811248,
1.9468895020132373,
-1.573600798465347
],
[
0.7533001283623992,
3.475623421431491,
2.65858468601004
],
[
1.1961504295343686,
0.6808329250533367,
4.221514238245898
],
[
1.3618882194100683,
4.773204333747258,
-1.7174070242066568
],
[
1.8047385205820372,
1.9784138373691047,
-0.15447747197079972
]
] |
[
[
3.4222615829328933,
0,
-0.9696851486834613
],
[
-0.8642229339884567,
5.454037258800596,
-3.0500590372772987
],
[
0,
0,
6.5238514
]
] |
[
60,
60,
60,
5,
5,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.45668
| 0
| 0
| 71
| 71
|
[
"B",
"N",
"Nd"
] |
mp-556888
|
mp-556888
|
KSbF6
|
# generated using pymatgen
data_KSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27285800
_cell_length_b 5.27285800
_cell_length_c 10.25370900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbF6
_chemical_formula_sum 'K2 Sb2 F12'
_cell_volume 285.08419420
_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 0.75000000 1
K K1 1 0.50000000 0.50000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.81723700 0.18276300 0.13181400 1
F F5 1 0.81723700 0.81723700 0.36818600 1
F F6 1 0.25794900 0.74205100 0.50000000 1
F F7 1 0.18276300 0.18276300 0.36818600 1
F F8 1 0.18276300 0.81723700 0.86818600 1
F F9 1 0.81723700 0.81723700 0.63181400 1
F F10 1 0.25794900 0.25794900 0.00000000 1
F F11 1 0.74205100 0.25794900 0.50000000 1
F F12 1 0.18276300 0.18276300 0.63181400 1
F F13 1 0.18276300 0.81723700 0.13181400 1
F F14 1 0.81723700 0.18276300 0.86818600 1
F F15 1 0.74205100 0.74205100 0.00000000 1
|
# generated using pymatgen
data_KSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27285800
_cell_length_b 5.27285800
_cell_length_c 10.25370900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbF6
_chemical_formula_sum 'K2 Sb2 F12'
_cell_volume 285.08419420
_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 0.75000000 1.0
K K1 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.81723700 0.18276300 0.13181400 1.0
F F5 1 0.81723700 0.81723700 0.36818600 1.0
F F6 1 0.25794900 0.74205100 0.50000000 1.0
F F7 1 0.18276300 0.18276300 0.36818600 1.0
F F8 1 0.18276300 0.81723700 0.86818600 1.0
F F9 1 0.81723700 0.81723700 0.63181400 1.0
F F10 1 0.25794900 0.25794900 0.00000000 1.0
F F11 1 0.74205100 0.25794900 0.50000000 1.0
F F12 1 0.18276300 0.18276300 0.63181400 1.0
F F13 1 0.18276300 0.81723700 0.13181400 1.0
F F14 1 0.81723700 0.18276300 0.86818600 1.0
F F15 1 0.74205100 0.74205100 0.00000000 1.0
|
[
[
2.636429,
2.636429,
7.6902817500000005
],
[
2.636429,
2.636429,
2.5634272500000006
],
[
0,
0,
0
],
[
0,
0,
5.1268545
],
[
4.309174653346,
0.9636833466540001,
1.3515823981260002
],
[
4.309174653346,
4.309174653346,
3.775272101874001
],
[
1.3601284482419997,
3.9127295517580003,
5.1268545
],
[
0.963683346654,
0.9636833466540001,
3.7752721018740005
],
[
0.9636833466539999,
4.309174653346,
8.902126601874
],
[
4.309174653346,
4.309174653346,
6.4784368981260005
],
[
1.360128448242,
1.360128448242,
1.6656769505688216e-16
],
[
3.9127295517580003,
1.360128448242,
5.1268545
],
[
0.963683346654,
0.9636833466540001,
6.4784368981260005
],
[
0.9636833466539999,
4.309174653346,
1.3515823981260002
],
[
4.309174653346,
0.9636833466540001,
8.902126601874
],
[
3.912729551758,
3.9127295517580003,
4.791711721489693e-16
]
] |
[
[
5.272858,
0,
3.228694336029257e-16
],
[
-3.228694336029257e-16,
5.272858,
3.228694336029257e-16
],
[
0,
0,
10.253709
]
] |
[
19,
19,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.904266
| 4.9335
| 0.000342
| 132
| 132
|
[
"F",
"K",
"Sb"
] |
mp-1222749
|
mp-1222749
|
LaZn2Ni3
|
# generated using pymatgen
data_LaZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90740200
_cell_length_b 5.24195816
_cell_length_c 5.24195746
_cell_angle_alpha 60.02870977
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn2Ni3
_chemical_formula_sum 'La1 Zn2 Ni3'
_cell_volume 93.01036244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.99997800 0.00002200 1
Zn Zn1 1 0.00000000 0.33334300 0.33339800 1
Zn Zn2 1 0.00000000 0.66660200 0.66665700 1
Ni Ni3 1 0.50000000 0.49999400 0.50000600 1
Ni Ni4 1 0.50000000 0.49999500 0.00001300 1
Ni Ni5 1 0.50000000 0.99998700 0.50000500 1
|
# generated using pymatgen
data_LaZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24195781
_cell_length_b 5.24195781
_cell_length_c 3.90740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn2Ni3
_chemical_formula_sum 'La1 Zn2 Ni3'
_cell_volume 92.98347411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.907402,
0.00009990159701268184,
0.00005771157581918037
],
[
-1.8536995607799386e-16,
3.0273211216010307,
0.001855457459806731
],
[
-9.268497803899693e-17,
1.5136605608005154,
2.6217369687720304
],
[
1.9537009999999997,
2.270518087090867,
1.3116424626787229
],
[
1.9537009999999997,
2.2705135461091848,
-1.3092969549150435
],
[
1.953701,
0.00005903276187140516,
2.620970896635123
]
] |
[
[
3.907402,
0,
2.392593676140983e-16
],
[
-2.7805493411699077e-16,
4.540981682401545,
-2.61870401368391
],
[
0,
0,
5.24195746
]
] |
[
57,
30,
30,
28,
28,
28
] |
[
1,
1,
1
] | -0.360053
| 0
| 0
| 191
| 191
|
[
"La",
"Ni",
"Zn"
] |
mp-1226355
|
mp-1226355
|
Cr2Rh2C
|
# generated using pymatgen
data_Cr2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90136458
_cell_length_b 8.90136458
_cell_length_c 8.90136434
_cell_angle_alpha 17.84213521
_cell_angle_beta 17.84213521
_cell_angle_gamma 17.84213423
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Rh2C
_chemical_formula_sum 'Cr2 Rh2 C1'
_cell_volume 57.80424582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.37718400 0.37718400 0.37718400 1
Cr Cr1 1 0.62281600 0.62281600 0.62281600 1
Rh Rh2 1 0.87808100 0.87808100 0.87808100 1
Rh Rh3 1 0.12191900 0.12191900 0.12191900 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cr2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76073406
_cell_length_b 2.76073406
_cell_length_c 26.27248850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Rh2C
_chemical_formula_sum 'Cr6 Rh6 C3'
_cell_volume 173.41273504
_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
Cr Cr0 1 0.66666667 0.33333333 0.71051733 1.0
Cr Cr1 1 0.66666667 0.33333333 0.95614933 1.0
Cr Cr2 1 0.33333333 0.66666667 0.04385067 1.0
Cr Cr3 1 0.33333333 0.66666667 0.28948267 1.0
Cr Cr4 1 0.00000000 0.00000000 0.37718400 1.0
Cr Cr5 1 0.00000000 0.00000000 0.62281600 1.0
Rh Rh6 1 0.00000000 0.00000000 0.87808100 1.0
Rh Rh7 1 0.33333333 0.66666667 0.78858567 1.0
Rh Rh8 1 0.66666667 0.33333333 0.21141433 1.0
Rh Rh9 1 0.00000000 0.00000000 0.12191900 1.0
Rh Rh10 1 0.33333333 0.66666667 0.54474767 1.0
Rh Rh11 1 0.66666667 0.33333333 0.45525233 1.0
C C12 1 0.00000000 0.00000000 0.00000000 1.0
C C13 1 0.66666667 0.33333333 0.33333333 1.0
C C14 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.5303881696958375,
0.8980852637703401,
8.05332972931192
],
[
2.5270166239747254,
1.482941672076197,
1.7042683612384724
],
[
3.562730058631041,
2.090734512855063,
4.007578904822421
],
[
0.49467473503952136,
0.29029242299147395,
5.750019185727973
],
[
0,
0,
0
]
] |
[
[
2.727337307267521,
0,
0.4281168752751978
],
[
1.3300674864030415,
2.381026935846537,
0.4281168752751978
],
[
0,
0,
8.90136434
]
] |
[
24,
24,
45,
45,
6
] |
[
1,
1,
1
] | -0.11223
| 0
| 0
| 166
| 166
|
[
"C",
"Cr",
"Rh"
] |
mp-1227319
|
mp-1227319
|
Bi3Sb
|
# generated using pymatgen
data_Bi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37594662
_cell_length_b 8.37594662
_cell_length_c 8.37594735
_cell_angle_alpha 31.57620620
_cell_angle_beta 31.57620620
_cell_angle_gamma 31.57620205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Sb
_chemical_formula_sum 'Bi3 Sb1'
_cell_volume 143.06084516
_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
Bi Bi0 1 0.11622800 0.11622800 0.11622800 1
Bi Bi1 1 0.88602900 0.88602900 0.88602900 1
Bi Bi2 1 0.38133900 0.38133900 0.38133900 1
Sb Sb3 1 0.61640400 0.61640400 0.61640400 1
|
# generated using pymatgen
data_Bi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55786239
_cell_length_b 4.55786239
_cell_length_c 23.85552431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Sb
_chemical_formula_sum 'Bi9 Sb3'
_cell_volume 429.18251122
_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
Bi Bi0 1 0.66666667 0.33333333 0.21710533 1.0
Bi Bi1 1 0.00000000 0.00000000 0.11397100 1.0
Bi Bi2 1 0.33333333 0.66666667 0.28532767 1.0
Bi Bi3 1 0.33333333 0.66666667 0.55043867 1.0
Bi Bi4 1 0.66666667 0.33333333 0.44730433 1.0
Bi Bi5 1 0.00000000 0.00000000 0.61866100 1.0
Bi Bi6 1 0.00000000 0.00000000 0.88377200 1.0
Bi Bi7 1 0.33333333 0.66666667 0.78063767 1.0
Bi Bi8 1 0.66666667 0.33333333 0.95199433 1.0
Sb Sb9 1 0.33333333 0.66666667 0.05026267 1.0
Sb Sb10 1 0.00000000 0.00000000 0.38359600 1.0
Sb Sb11 1 0.66666667 0.33333333 0.71692933 1.0
|
[
[
0.7442723809741816,
0.452623817934415,
5.743658608291141
],
[
5.673735360172877,
3.450440761095535,
5.061385072958676
],
[
2.441925228759967,
1.4850390104561024,
8.115470116642163
],
[
3.9471768654886037,
2.400446810321482,
2.7918049665080034
]
] |
[
[
4.385914983044431,
0,
1.240106016099996
],
[
2.0176399346533835,
3.8942751999037672,
1.240106016099996
],
[
0,
0,
8.37594735
]
] |
[
83,
83,
83,
51
] |
[
1,
1,
1
] | -0.057183
| 0.0761
| 0
| 160
| 160
|
[
"Bi",
"Sb"
] |
mp-866006
|
mp-866006
|
CaBi3
|
# generated using pymatgen
data_CaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99689200
_cell_length_b 4.99689200
_cell_length_c 4.99689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBi3
_chemical_formula_sum 'Ca1 Bi3'
_cell_volume 124.76704486
_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 0.50000000 1
Bi Bi1 1 0.50000000 0.00000000 0.00000000 1
Bi Bi2 1 0.00000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99689200
_cell_length_b 4.99689200
_cell_length_c 4.99689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBi3
_chemical_formula_sum 'Ca1 Bi3'
_cell_volume 124.76704486
_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 0.50000000 1.0
Bi Bi1 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi2 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.498446,
2.498446,
2.4984460000000004
],
[
2.498446,
0,
1.529856948371254e-16
],
[
-1.529856948371254e-16,
2.498446,
1.529856948371254e-16
],
[
0,
0,
2.498446
]
] |
[
[
4.996892,
0,
3.059713896742508e-16
],
[
-3.059713896742508e-16,
4.996892,
3.059713896742508e-16
],
[
0,
0,
4.996892
]
] |
[
20,
83,
83,
83
] |
[
1,
1,
1
] | -0.37687
| 0
| 0.02324
| 221
| 221
|
[
"Ca",
"Bi"
] |
mp-1113594
|
mp-1113594
|
Cs2GaAgI6
|
# generated using pymatgen
data_Cs2GaAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33998507
_cell_length_b 8.33998507
_cell_length_c 8.33998507
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2GaAgI6
_chemical_formula_sum 'Cs2 Ga1 Ag1 I6'
_cell_volume 410.18598933
_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
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.75564900 0.24435100 0.24435000 1
I I5 1 0.24435000 0.24435100 0.75564900 1
I I6 1 0.24435000 0.75564900 0.75564900 1
I I7 1 0.24435000 0.75565000 0.24435100 1
I I8 1 0.75564900 0.24435100 0.75564900 1
I I9 1 0.75564900 0.75564900 0.24435000 1
|
# generated using pymatgen
data_Cs2GaAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79452000
_cell_length_b 11.79452000
_cell_length_c 11.79452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2GaAgI6
_chemical_formula_sum 'Cs8 Ga4 Ag4 I24'
_cell_volume 1640.74395564
_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
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 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
I I16 1 0.00000000 0.24435050 0.00000000 1.0
I I17 1 0.74435050 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75564950 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74435050 1.0
I I20 1 0.00000000 0.50000000 0.25564950 1.0
I I21 1 0.75564950 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74435050 0.50000000 1.0
I I23 1 0.74435050 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25564950 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24435050 1.0
I I26 1 0.00000000 0.00000000 0.75564950 1.0
I I27 1 0.75564950 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24435050 0.50000000 1.0
I I29 1 0.24435050 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75564950 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24435050 1.0
I I32 1 0.50000000 0.50000000 0.75564950 1.0
I I33 1 0.25564950 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74435050 0.00000000 1.0
I I35 1 0.24435050 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25564950 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74435050 1.0
I I38 1 0.50000000 0.00000000 0.25564950 1.0
I I39 1 0.25564950 0.50000000 0.00000000 1.0
|
[
[
2.4075463126009815,
1.7023923236608178,
4.169992534999999
],
[
7.222638937802938,
5.107176970982459,
12.509977604999998
],
[
0,
0,
0
],
[
4.81509262520196,
3.404784647321638,
8.33998507
],
[
3.5841141955690783,
5.145651037497193,
6.207876226839569
],
[
2.353138173482511,
1.6639250667153787,
8.339989239992533
],
[
6.046059017103278,
1.6639250667153793,
10.472098083152964
],
[
3.584119010661703,
5.145644227927899,
10.472102253145497
],
[
6.046066239742215,
1.6639250667153778,
6.20787622683957
],
[
7.277035039189846,
5.145651037497193,
8.33998507
]
] |
[
[
7.222638937802938,
0,
4.1699925350000004
],
[
2.407546312600978,
6.80956929464328,
4.169992535
],
[
0,
0,
8.339985069999997
]
] |
[
55,
55,
31,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.034579
| 0
| 0.075172
| 225
| 225
|
[
"Ag",
"Cs",
"Ga",
"I"
] |
mp-754408
|
mp-754408
|
Ba2SrI6
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32958714
_cell_length_b 9.32958714
_cell_length_c 10.45325486
_cell_angle_alpha 88.84926020
_cell_angle_beta 88.84926020
_cell_angle_gamma 119.99775303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba4 Sr2 I12'
_cell_volume 787.34717857
_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 0.28172500 0.61056100 0.49202000 1
Ba Ba1 1 0.38943900 0.71827500 0.00798000 1
Ba Ba2 1 0.61056100 0.28172500 0.99202000 1
Ba Ba3 1 0.71827500 0.38943900 0.50798000 1
Sr Sr4 1 0.04762800 0.95237200 0.25000000 1
Sr Sr5 1 0.95237200 0.04762800 0.75000000 1
I I6 1 0.30829500 0.34956600 0.14762500 1
I I7 1 0.98619700 0.55744100 0.21169700 1
I I8 1 0.05059400 0.80707600 0.55184500 1
I I9 1 0.19292400 0.94940600 0.94815500 1
I I10 1 0.44255900 0.01380300 0.28830300 1
I I11 1 0.65043400 0.69170500 0.35237500 1
I I12 1 0.34956600 0.30829500 0.64762500 1
I I13 1 0.55744100 0.98619700 0.71169700 1
I I14 1 0.80707600 0.05059400 0.05184500 1
I I15 1 0.94940600 0.19292400 0.44815500 1
I I16 1 0.01380300 0.44255900 0.78830300 1
I I17 1 0.69170500 0.65043400 0.85237500 1
|
# generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32990400
_cell_length_b 16.15913600
_cell_length_c 10.45325486
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.30186589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba8 Sr4 I24'
_cell_volume 1574.69435659
_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 0.55385700 0.16441800 0.49202000 1.0
Ba Ba1 1 0.44614300 0.16441800 0.00798000 1.0
Ba Ba2 1 0.55385700 0.83558200 0.99202000 1.0
Ba Ba3 1 0.44614300 0.83558200 0.50798000 1.0
Ba Ba4 1 0.05385700 0.66441800 0.49202000 1.0
Ba Ba5 1 0.94614300 0.66441800 0.00798000 1.0
Ba Ba6 1 0.05385700 0.33558200 0.99202000 1.0
Ba Ba7 1 0.94614300 0.33558200 0.50798000 1.0
Sr Sr8 1 0.50000000 0.45237200 0.25000000 1.0
Sr Sr9 1 0.50000000 0.54762800 0.75000000 1.0
Sr Sr10 1 0.00000000 0.95237200 0.25000000 1.0
Sr Sr11 1 0.00000000 0.04762800 0.75000000 1.0
I I12 1 0.67106950 0.02063550 0.14762500 1.0
I I13 1 0.22818100 0.78562200 0.21169700 1.0
I I14 1 0.57116500 0.37824100 0.55184500 1.0
I I15 1 0.42883500 0.37824100 0.94815500 1.0
I I16 1 0.77181900 0.78562200 0.28830300 1.0
I I17 1 0.32893050 0.02063550 0.35237500 1.0
I I18 1 0.67106950 0.97936450 0.64762500 1.0
I I19 1 0.22818100 0.21437800 0.71169700 1.0
I I20 1 0.57116500 0.62175900 0.05184500 1.0
I I21 1 0.42883500 0.62175900 0.44815500 1.0
I I22 1 0.77181900 0.21437800 0.78830300 1.0
I I23 1 0.32893050 0.97936450 0.85237500 1.0
I I24 1 0.17106950 0.52063550 0.14762500 1.0
I I25 1 0.72818100 0.28562200 0.21169700 1.0
I I26 1 0.07116500 0.87824100 0.55184500 1.0
I I27 1 0.92883500 0.87824100 0.94815500 1.0
I I28 1 0.27181900 0.28562200 0.28830300 1.0
I I29 1 0.82893050 0.52063550 0.35237500 1.0
I I30 1 0.17106950 0.47936450 0.64762500 1.0
I I31 1 0.72818100 0.71437800 0.71169700 1.0
I I32 1 0.07116500 0.12175900 0.05184500 1.0
I I33 1 0.92883500 0.12175900 0.44815500 1.0
I I34 1 0.27181900 0.71437800 0.78830300 1.0
I I35 1 0.82893050 0.47936450 0.85237500 1.0
|
[
[
4.881496438313609,
3.1447009362215423,
4.935663975281151
],
[
4.379708148039624,
2.2749156382822835,
-0.08376590852120926
],
[
0.2788161874597917,
5.800035602403788,
10.16229140528115
],
[
-0.22297210281419141,
4.930250304464528,
5.142861521478791
],
[
8.661061819975261,
0.3845937776913962,
2.425949033379971
],
[
-4.002537484475845,
7.690357462994674,
7.652576463379971
],
[
3.4150263530616085,
5.252222835284403,
1.2916923022826758
],
[
-1.9376378459870314,
3.573642346126787,
2.12741657326394
],
[
7.954982492752598,
1.5578518931581193,
5.554544131461692
],
[
7.291934724080967,
0.40854408307127127,
9.750608795298248
],
[
0.5949130067152011,
7.963492688710881,
2.7244814934960013
],
[
1.8211634954381737,
2.489467092747312,
3.5602057644772658
],
[
2.837360840061243,
5.585484147938758,
6.518319732282675
],
[
4.0636113287842175,
0.11145855197518992,
7.35404400326394
],
[
-2.6334103885815487,
7.666407157614799,
0.32791670146169233
],
[
-3.296458157253182,
6.517099347527951,
4.5239813652982495
],
[
6.5961621814864495,
4.501308894559283,
7.951108923496001
],
[
1.2434979824378085,
2.8227284054016675,
8.786833194477266
]
] |
[
[
9.327705542036307,
0,
-0.18736468162002903
],
[
-4.66918120653689,
8.07495124068607,
-0.187364681620029
],
[
0,
0,
10.45325486
]
] |
[
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.964911
| 3.0364
| 0.056285
| 15
| 15
|
[
"Ba",
"I",
"Sr"
] |
mp-1185039
|
mp-1185039
|
Li2CeSn
|
# generated using pymatgen
data_Li2CeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86728892
_cell_length_b 4.86728892
_cell_length_c 4.86728892
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeSn
_chemical_formula_sum 'Li2 Ce1 Sn1'
_cell_volume 81.53543288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2CeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88338600
_cell_length_b 6.88338600
_cell_length_c 6.88338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeSn
_chemical_formula_sum 'Li8 Ce4 Sn4'
_cell_volume 326.14173189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.215195852278524,
2.9805935711755525,
7.300933379999999
],
[
1.4050652840928408,
0.9935311903918495,
2.4336444599999996
],
[
2.810130568185682,
1.9870623807837011,
4.867288919999999
],
[
0,
0,
0
]
] |
[
[
4.215195852278525,
0,
2.4336444599999996
],
[
1.4050652840928401,
3.974124761567403,
2.43364446
],
[
0,
0,
4.867288919999999
]
] |
[
3,
3,
58,
50
] |
[
1,
1,
1
] | -0.376629
| 0
| 0.048985
| 225
| 225
|
[
"Ce",
"Li",
"Sn"
] |
mp-28067
|
mp-28067
|
ThIN
|
# generated using pymatgen
data_ThIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12015300
_cell_length_b 4.12015300
_cell_length_c 9.97128200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIN
_chemical_formula_sum 'Th2 I2 N2'
_cell_volume 169.26910041
_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 0.00000000 0.50000000 0.88565000 1
Th Th1 1 0.50000000 0.00000000 0.11435000 1
I I2 1 0.50000000 0.00000000 0.68426800 1
I I3 1 0.00000000 0.50000000 0.31573200 1
N N4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ThIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12015300
_cell_length_b 4.12015300
_cell_length_c 9.97128200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIN
_chemical_formula_sum 'Th2 I2 N2'
_cell_volume 169.26910041
_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 0.00000000 0.50000000 0.88565000 1.0
Th Th1 1 0.50000000 0.00000000 0.11435000 1.0
I I2 1 0.50000000 0.00000000 0.68426800 1.0
I I3 1 0.00000000 0.50000000 0.31573200 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.2614330458618412e-16,
2.0600765,
8.8310659033
],
[
2.0600765,
0,
1.1402160967000001
],
[
2.0600765,
0,
6.823029191576
],
[
-1.2614330458618412e-16,
2.0600765,
3.1482528084240005
],
[
0,
0,
0
],
[
2.0600765,
2.0600765,
2.5228660917236823e-16
]
] |
[
[
4.120153,
0,
2.5228660917236823e-16
],
[
-2.5228660917236823e-16,
4.120153,
2.5228660917236823e-16
],
[
0,
0,
9.971282
]
] |
[
90,
90,
53,
53,
7,
7
] |
[
1,
1,
1
] | -2.035434
| 2.6895
| 0
| 129
| 129
|
[
"Th",
"I",
"N"
] |
mp-1213152
|
mp-1213152
|
Er3Ga2Ge3
|
# generated using pymatgen
data_Er3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96696390
_cell_length_b 5.96696390
_cell_length_c 9.38175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.98067103
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga2Ge3
_chemical_formula_sum 'Er6 Ga4 Ge6'
_cell_volume 325.49834059
_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
Er Er0 1 0.65370800 0.65370800 0.25000000 1
Er Er1 1 0.34629200 0.34629200 0.75000000 1
Er Er2 1 0.80096100 0.19903900 0.00000000 1
Er Er3 1 0.19903900 0.80096100 0.00000000 1
Er Er4 1 0.19903900 0.80096100 0.50000000 1
Er Er5 1 0.80096100 0.19903900 0.50000000 1
Ga Ga6 1 0.32148800 0.32148800 0.05009500 1
Ga Ga7 1 0.67851200 0.67851200 0.94990500 1
Ga Ga8 1 0.67851200 0.67851200 0.55009500 1
Ga Ga9 1 0.32148800 0.32148800 0.44990500 1
Ge Ge10 1 0.08743100 0.49496600 0.25000000 1
Ge Ge11 1 0.91256900 0.50503400 0.75000000 1
Ge Ge12 1 0.49496600 0.08743100 0.25000000 1
Ge Ge13 1 0.50503400 0.91256900 0.75000000 1
Ge Ge14 1 0.04046800 0.04046800 0.25000000 1
Ge Ge15 1 0.95953200 0.95953200 0.75000000 1
|
# generated using pymatgen
data_Er3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43062000
_cell_length_b 9.33833600
_cell_length_c 9.38175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga2Ge3
_chemical_formula_sum 'Er12 Ga8 Ge12'
_cell_volume 650.99668071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.65370800 0.00000000 0.25000000 1.0
Er Er1 1 0.34629200 0.00000000 0.75000000 1.0
Er Er2 1 0.50000000 0.30096100 0.00000000 1.0
Er Er3 1 0.50000000 0.69903900 0.00000000 1.0
Er Er4 1 0.50000000 0.69903900 0.50000000 1.0
Er Er5 1 0.50000000 0.30096100 0.50000000 1.0
Er Er6 1 0.15370800 0.50000000 0.25000000 1.0
Er Er7 1 0.84629200 0.50000000 0.75000000 1.0
Er Er8 1 0.00000000 0.80096100 0.00000000 1.0
Er Er9 1 0.00000000 0.19903900 0.00000000 1.0
Er Er10 1 0.00000000 0.19903900 0.50000000 1.0
Er Er11 1 0.00000000 0.80096100 0.50000000 1.0
Ga Ga12 1 0.32148800 0.00000000 0.05009500 1.0
Ga Ga13 1 0.67851200 0.00000000 0.94990500 1.0
Ga Ga14 1 0.67851200 0.00000000 0.55009500 1.0
Ga Ga15 1 0.32148800 0.00000000 0.44990500 1.0
Ga Ga16 1 0.82148800 0.50000000 0.05009500 1.0
Ga Ga17 1 0.17851200 0.50000000 0.94990500 1.0
Ga Ga18 1 0.17851200 0.50000000 0.55009500 1.0
Ga Ga19 1 0.82148800 0.50000000 0.44990500 1.0
Ge Ge20 1 0.29119850 0.79623250 0.25000000 1.0
Ge Ge21 1 0.70880150 0.20376750 0.75000000 1.0
Ge Ge22 1 0.29119850 0.20376750 0.25000000 1.0
Ge Ge23 1 0.70880150 0.79623250 0.75000000 1.0
Ge Ge24 1 0.04046800 0.00000000 0.25000000 1.0
Ge Ge25 1 0.95953200 0.00000000 0.75000000 1.0
Ge Ge26 1 0.79119850 0.29623250 0.25000000 1.0
Ge Ge27 1 0.20880150 0.70376750 0.75000000 1.0
Ge Ge28 1 0.79119850 0.70376750 0.25000000 1.0
Ge Ge29 1 0.20880150 0.29623250 0.75000000 1.0
Ge Ge30 1 0.54046800 0.50000000 0.25000000 1.0
Ge Ge31 1 0.45953200 0.50000000 0.75000000 1.0
|
[
[
3.0244784734218273,
3.800974375221844,
7.0363185
],
[
1.6021720699734314,
2.0135091177472555,
2.3454395000000003
],
[
0.11411980127260983,
4.657174513012023,
9.381758
],
[
4.5125307421226495,
1.1573089799570766,
3.6537116203814057e-16
],
[
4.5125307421226495,
1.1573089799570766,
4.690879
],
[
0.11411980127260983,
4.657174513012023,
4.690879
],
[
1.487412629895055,
1.8692866691876497,
8.91177883299
],
[
3.139237913500203,
3.9451968237814503,
0.4699791670100005
],
[
3.139237913500203,
3.9451968237814503,
4.220899832990001
],
[
1.487412629895055,
1.8692866691876497,
5.16085816701
],
[
2.8362593166460908,
0.5083661062737813,
7.0363185
],
[
1.7903912267491677,
5.306117386695318,
2.3454395000000003
],
[
-0.14171192012432254,
2.8779716365809427,
7.0363185
],
[
4.768362463519582,
2.9365118563881563,
2.3454395000000003
],
[
0.18723129419011933,
0.23530051799347348,
7.0363185
],
[
4.439419249205139,
5.579182974975626,
2.345439500000001
]
] |
[
[
5.9669639000000005,
0,
3.6537116203814043e-16
],
[
-1.3403133566047418,
5.814483492969099,
3.6537116203814033e-16
],
[
0,
0,
9.381758
]
] |
[
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.706364
| 0
| 0
| 63
| 63
|
[
"Er",
"Ga",
"Ge"
] |
mp-1224318
|
mp-1224318
|
GeTe2Pb
|
# generated using pymatgen
data_GeTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48161400
_cell_length_b 4.48161400
_cell_length_c 6.34196200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe2Pb
_chemical_formula_sum 'Ge1 Te2 Pb1'
_cell_volume 127.37744455
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GeTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48161400
_cell_length_b 4.48161400
_cell_length_c 6.34196200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe2Pb
_chemical_formula_sum 'Ge1 Te2 Pb1'
_cell_volume 127.37744455
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Te Te1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.170981
],
[
2.240807,
2.240807,
2.7441971200569836e-16
],
[
2.240807,
2.240807,
3.1709810000000003
]
] |
[
[
4.481614,
0,
2.7441971200569836e-16
],
[
-2.7441971200569836e-16,
4.481614,
2.7441971200569836e-16
],
[
0,
0,
6.341962
]
] |
[
32,
52,
52,
82
] |
[
1,
1,
1
] | -0.38004
| 0.5836
| 0.079944
| 123
| 123
|
[
"Ge",
"Pb",
"Te"
] |
mp-1221820
|
mp-1221820
|
Mn2InSnPd4
|
# generated using pymatgen
data_Mn2InSnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89033812
_cell_length_b 7.89033812
_cell_length_c 7.89033807
_cell_angle_alpha 33.41022420
_cell_angle_beta 33.41022420
_cell_angle_gamma 33.41022478
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2InSnPd4
_chemical_formula_sum 'Mn2 In1 Sn1 Pd4'
_cell_volume 132.63074671
_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 0.25035300 0.25035300 0.25035300 1
Mn Mn1 1 0.74964700 0.74964700 0.74964700 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.62473600 0.62473600 0.62473600 1
Pd Pd5 1 0.12521600 0.12521600 0.12521600 1
Pd Pd6 1 0.87478400 0.87478400 0.87478400 1
Pd Pd7 1 0.37526400 0.37526400 0.37526400 1
|
# generated using pymatgen
data_Mn2InSnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53609195
_cell_length_b 4.53609195
_cell_length_c 22.32909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2InSnPd4
_chemical_formula_sum 'Mn6 In3 Sn3 Pd12'
_cell_volume 397.89224273
_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
Mn Mn0 1 0.00000000 0.00000000 0.25035300 1.0
Mn Mn1 1 0.66666667 0.33333333 0.08298033 1.0
Mn Mn2 1 0.66666667 0.33333333 0.58368633 1.0
Mn Mn3 1 0.33333333 0.66666667 0.41631367 1.0
Mn Mn4 1 0.33333333 0.66666667 0.91701967 1.0
Mn Mn5 1 0.00000000 0.00000000 0.74964700 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.66666667 0.33333333 0.33333333 1.0
In In8 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn9 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn10 1 1.00000000 1.00000000 0.50000000 1.0
Sn Sn11 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd12 1 0.33333333 0.66666667 0.29140267 1.0
Pd Pd13 1 0.00000000 0.00000000 0.12521600 1.0
Pd Pd14 1 0.66666667 0.33333333 0.20811733 1.0
Pd Pd15 1 0.33333333 0.66666667 0.04193067 1.0
Pd Pd16 1 0.00000000 0.00000000 0.62473600 1.0
Pd Pd17 1 0.66666667 0.33333333 0.45854933 1.0
Pd Pd18 1 0.33333333 0.66666667 0.54145067 1.0
Pd Pd19 1 0.00000000 0.00000000 0.37526400 1.0
Pd Pd20 1 0.66666667 0.33333333 0.95806933 1.0
Pd Pd21 1 0.33333333 0.66666667 0.79188267 1.0
Pd Pd22 1 0.00000000 0.00000000 0.87478400 1.0
Pd Pd23 1 0.66666667 0.33333333 0.70859733 1.0
|
[
[
1.5825631231896806,
0.9686037610672553,
2.6170898553275586
],
[
4.738763656156604,
2.900348322859261,
7.881010877167754
],
[
0,
0,
0
],
[
3.160663389673142,
1.934476041963258,
5.249050366247654
],
[
3.9491604068216803,
2.417073649103916,
2.6217046212181114
],
[
0.7915312540026244,
0.4844547041409427,
5.252881964227654
],
[
5.529795525343661,
3.384497379785574,
5.245218768267655
],
[
2.372166372524604,
1.4518784348226006,
7.8763961112772
]
] |
[
[
4.344654563537699,
0,
1.3038813312476556
],
[
1.9766722158085859,
3.868952083926516,
1.3038813312476556
],
[
0,
0,
7.89033807
]
] |
[
25,
25,
49,
50,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.407346
| 0
| 0
| 166
| 166
|
[
"In",
"Mn",
"Pd",
"Sn"
] |
mp-21215
|
mp-21215
|
InPd
|
# generated using pymatgen
data_InPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30961600
_cell_length_b 3.30961600
_cell_length_c 3.30961600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd
_chemical_formula_sum 'In1 Pd1'
_cell_volume 36.25207104
_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
In In0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_InPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30961600
_cell_length_b 3.30961600
_cell_length_c 3.30961600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd
_chemical_formula_sum 'In1 Pd1'
_cell_volume 36.25207104
_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
In In0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.654808,
1.654808,
1.6548080000000003
]
] |
[
[
3.309616,
0,
2.0265553204034334e-16
],
[
-2.0265553204034334e-16,
3.309616,
2.0265553204034334e-16
],
[
0,
0,
3.309616
]
] |
[
49,
46
] |
[
1,
1,
1
] | -0.495448
| 0
| 0
| 221
| 221
|
[
"In",
"Pd"
] |
mp-1095683
|
mp-1095683
|
NbIr
|
# generated using pymatgen
data_NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87229600
_cell_length_b 4.89446700
_cell_length_c 13.90158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbIr
_chemical_formula_sum 'Nb6 Ir6'
_cell_volume 195.43350068
_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
Nb Nb0 1 0.00000000 0.04420800 0.25000000 1
Nb Nb1 1 0.00000000 0.95579200 0.75000000 1
Nb Nb2 1 0.00000000 0.32329900 0.58447200 1
Nb Nb3 1 0.00000000 0.67670100 0.41552800 1
Nb Nb4 1 0.00000000 0.32329900 0.91552800 1
Nb Nb5 1 0.00000000 0.67670100 0.08447200 1
Ir Ir6 1 0.50000000 0.53810600 0.25000000 1
Ir Ir7 1 0.50000000 0.46189400 0.75000000 1
Ir Ir8 1 0.50000000 0.82203100 0.58335400 1
Ir Ir9 1 0.50000000 0.17796900 0.41664600 1
Ir Ir10 1 0.50000000 0.82203100 0.91664600 1
Ir Ir11 1 0.50000000 0.17796900 0.08335400 1
|
# generated using pymatgen
data_NbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87229600
_cell_length_b 4.89446700
_cell_length_c 13.90158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbIr
_chemical_formula_sum 'Nb6 Ir6'
_cell_volume 195.43350068
_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
Nb Nb0 1 0.00000000 0.04420800 0.25000000 1.0
Nb Nb1 1 0.00000000 0.95579200 0.75000000 1.0
Nb Nb2 1 0.00000000 0.32329900 0.58447200 1.0
Nb Nb3 1 0.00000000 0.67670100 0.41552800 1.0
Nb Nb4 1 0.00000000 0.32329900 0.91552800 1.0
Nb Nb5 1 0.00000000 0.67670100 0.08447200 1.0
Ir Ir6 1 0.50000000 0.53810600 0.25000000 1.0
Ir Ir7 1 0.50000000 0.46189400 0.75000000 1.0
Ir Ir8 1 0.50000000 0.82203100 0.58335400 1.0
Ir Ir9 1 0.50000000 0.17796900 0.41664600 1.0
Ir Ir10 1 0.50000000 0.82203100 0.91664600 1.0
Ir Ir11 1 0.50000000 0.17796900 0.08335400 1.0
|
[
[
-1.3249122889970022e-17,
0.21637459713599996,
3.475397
],
[
-2.864505443641474e-16,
4.678092402863999,
10.426191000000001
],
[
-9.68926027235889e-17,
1.582376286633,
8.125088941536
],
[
-2.028070645305285e-16,
3.3120907133669997,
5.776499058464
],
[
-9.68926027235889e-17,
1.582376286633,
12.727293058464001
],
[
-2.028070645305285e-16,
3.3120907133669997,
1.1742949415360002
],
[
1.4361479999999998,
2.6337420595019996,
3.4753970000000005
],
[
1.4361479999999998,
2.260724940498,
10.426191000000001
],
[
1.4361479999999998,
4.023403602477,
8.109546966152001
],
[
1.436148,
0.8710633975229999,
5.792041033848
],
[
1.4361479999999998,
4.023403602477,
12.742835033848
],
[
1.436148,
0.8710633975229999,
1.1587529661520002
]
] |
[
[
2.872296,
0,
1.758774051301873e-16
],
[
-2.996996672541174e-16,
4.894467,
2.996996672541174e-16
],
[
0,
0,
13.901588
]
] |
[
41,
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.514282
| 0
| 0.005338
| 51
| 51
|
[
"Ir",
"Nb"
] |
mp-972635
|
mp-972635
|
SmErHg2
|
# generated using pymatgen
data_SmErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31260497
_cell_length_b 5.31260497
_cell_length_c 5.31260497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmErHg2
_chemical_formula_sum 'Sm1 Er1 Hg2'
_cell_volume 106.02482757
_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 0.00000000 0.00000000 0.00000000 1
Er Er1 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_SmErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51315800
_cell_length_b 7.51315800
_cell_length_c 7.51315800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmErHg2
_chemical_formula_sum 'Sm4 Er4 Hg8'
_cell_volume 424.09931029
_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 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 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
],
[
3.0672339095276446,
2.1688618969123215,
5.31260497
],
[
4.600850864291466,
3.253292845368483,
7.968907455000001
],
[
1.5336169547638219,
1.0844309484561607,
2.656302485
]
] |
[
[
4.600850864291466,
0,
2.6563024850000008
],
[
1.5336169547638219,
4.337723793824645,
2.6563024850000003
],
[
0,
0,
5.31260497
]
] |
[
62,
68,
80,
80
] |
[
1,
1,
1
] | -0.468724
| 0
| 0
| 225
| 225
|
[
"Sm",
"Er",
"Hg"
] |
mp-23167
|
mp-23167
|
TlCl
|
# generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90081200
_cell_length_b 3.90081200
_cell_length_c 3.90081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCl
_chemical_formula_sum 'Tl1 Cl1'
_cell_volume 59.35605927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90081200
_cell_length_b 3.90081200
_cell_length_c 3.90081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCl
_chemical_formula_sum 'Tl1 Cl1'
_cell_volume 59.35605927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9504059999999999,
1.950406,
1.9504060000000003
]
] |
[
[
3.900812,
0,
2.388558464937793e-16
],
[
-2.388558464937793e-16,
3.900812,
2.388558464937793e-16
],
[
0,
0,
3.900812
]
] |
[
81,
17
] |
[
1,
1,
1
] | -1.277134
| 2.5887
| 0.04686
| 221
| 221
|
[
"Cl",
"Tl"
] |
mp-973100
|
mp-973100
|
ScCu3
|
# generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31655880
_cell_length_b 4.31655880
_cell_length_c 4.31655880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3
_chemical_formula_sum 'Sc1 Cu3'
_cell_volume 56.87193258
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10453600
_cell_length_b 6.10453600
_cell_length_c 6.10453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3
_chemical_formula_sum 'Sc4 Cu12'
_cell_volume 227.48773005
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.4921663851528475,
1.7622277507867439,
4.316558799999999
],
[
3.7382495777292717,
2.6433416261801166,
6.4748382
],
[
1.2460831925764237,
0.8811138753933722,
2.1582793999999996
]
] |
[
[
3.738249577729272,
0,
2.1582793999999996
],
[
1.2460831925764233,
3.5244555015734886,
2.1582793999999996
],
[
0,
0,
4.3165588
]
] |
[
21,
29,
29,
29
] |
[
1,
1,
1
] | -0.155454
| 0
| 0.039186
| 225
| 225
|
[
"Sc",
"Cu"
] |
mp-19265
|
mp-19265
|
DyNiO3
|
# generated using pymatgen
data_DyNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173600
_cell_length_b 5.62269700
_cell_length_c 7.45341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiO3
_chemical_formula_sum 'Dy4 Ni4 O12'
_cell_volume 218.41496537
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.02119300 0.92244700 0.75000000 1
Dy Dy1 1 0.52119300 0.57755300 0.25000000 1
Dy Dy2 1 0.47880700 0.42244700 0.75000000 1
Dy Dy3 1 0.97880700 0.07755300 0.25000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69695900 0.30768800 0.44799800 1
O O9 1 0.19695900 0.19231200 0.55200200 1
O O10 1 0.80304100 0.80768800 0.05200200 1
O O11 1 0.30304100 0.69231200 0.94799800 1
O O12 1 0.30304100 0.69231200 0.55200200 1
O O13 1 0.80304100 0.80768800 0.44799800 1
O O14 1 0.19695900 0.19231200 0.94799800 1
O O15 1 0.69695900 0.30768800 0.05200200 1
O O16 1 0.10459600 0.46945900 0.25000000 1
O O17 1 0.60459600 0.03054100 0.75000000 1
O O18 1 0.39540400 0.96945900 0.25000000 1
O O19 1 0.89540400 0.53054100 0.75000000 1
|
# generated using pymatgen
data_DyNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173600
_cell_length_b 5.62269700
_cell_length_c 7.45341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiO3
_chemical_formula_sum 'Dy4 Ni4 O12'
_cell_volume 218.41496537
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.02119300 0.92244700 0.75000000 1.0
Dy Dy1 1 0.52119300 0.57755300 0.25000000 1.0
Dy Dy2 1 0.47880700 0.42244700 0.75000000 1.0
Dy Dy3 1 0.97880700 0.07755300 0.25000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69695900 0.30768800 0.44799800 1.0
O O9 1 0.19695900 0.19231200 0.55200200 1.0
O O10 1 0.80304100 0.80768800 0.05200200 1.0
O O11 1 0.30304100 0.69231200 0.94799800 1.0
O O12 1 0.30304100 0.69231200 0.55200200 1.0
O O13 1 0.80304100 0.80768800 0.44799800 1.0
O O14 1 0.19695900 0.19231200 0.94799800 1.0
O O15 1 0.69695900 0.30768800 0.05200200 1.0
O O16 1 0.10459600 0.46945900 0.25000000 1.0
O O17 1 0.60459600 0.03054100 0.75000000 1.0
O O18 1 0.39540400 0.96945900 0.25000000 1.0
O O19 1 0.89540400 0.53054100 0.75000000 1.0
|
[
[
0.11045232104799968,
5.186639979559,
5.59006125
],
[
2.7163203210480003,
3.2474055204409997,
1.8633537500000004
],
[
2.495415678952,
2.375291479559,
5.59006125
],
[
5.101283678952,
0.436057020441,
1.8633537500000004
],
[
2.605868,
0,
3.7267075
],
[
-1.7214544709063562e-16,
2.8113485,
3.7267075
],
[
-1.7214544709063562e-16,
2.8113485,
1.7214544709063562e-16
],
[
2.605868,
0,
1.5956339526002576e-16
],
[
3.632366310824,
1.730036394536,
3.3391150131700003
],
[
1.026498310824,
1.081312105464,
4.11429998683
],
[
4.185237689176001,
4.541384894536,
0.3875924868300005
],
[
1.5793696891759998,
3.892660605464,
7.06582251317
],
[
1.5793696891759998,
3.892660605464,
4.11429998683
],
[
4.185237689176001,
4.541384894536,
3.3391150131700003
],
[
1.026498310824,
1.081312105464,
7.06582251317
],
[
3.632366310824,
1.730036394536,
0.3875924868300003
],
[
0.5451267386559999,
2.6396257109229997,
1.8633537500000001
],
[
3.150994738656,
0.17172278907699998,
5.59006125
],
[
2.0607412613439995,
5.4509742109229995,
1.8633537500000004
],
[
4.666609261344,
2.983071289077,
5.590061250000001
]
] |
[
[
5.211736,
0,
3.1912679052005153e-16
],
[
-3.4429089418127125e-16,
5.622697,
3.4429089418127125e-16
],
[
0,
0,
7.453415
]
] |
[
66,
66,
66,
66,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.503393
| 0
| 0
| 62
| 62
|
[
"Dy",
"Ni",
"O"
] |
mp-1214527
|
mp-1214527
|
Ba3Sn4Bi
|
# generated using pymatgen
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36607800
_cell_length_b 9.36607800
_cell_length_c 9.44150283
_cell_angle_alpha 119.73609465
_cell_angle_beta 119.73609465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sn4Bi
_chemical_formula_sum 'Ba6 Sn8 Bi2'
_cell_volume 590.29613708
_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 0.25000000 0.25000000 0.50000000 1
Ba Ba1 1 0.75000000 0.75000000 0.50000000 1
Ba Ba2 1 0.66430200 0.16430200 0.00000000 1
Ba Ba3 1 0.33569800 0.83569800 0.00000000 1
Ba Ba4 1 0.83569800 0.66430200 0.00000000 1
Ba Ba5 1 0.16430200 0.33569800 0.00000000 1
Sn Sn6 1 0.33092300 0.83092300 0.38442100 1
Sn Sn7 1 0.66907700 0.16907700 0.61557900 1
Sn Sn8 1 0.05349900 0.55349900 0.38442100 1
Sn Sn9 1 0.55349900 0.33092300 0.38442100 1
Sn Sn10 1 0.16907700 0.94650100 0.61557900 1
Sn Sn11 1 0.94650100 0.44650100 0.61557900 1
Sn Sn12 1 0.44650100 0.66907700 0.61557900 1
Sn Sn13 1 0.83092300 0.05349900 0.38442100 1
Bi Bi14 1 0.00000000 0.00000000 0.00000000 1
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36607800
_cell_length_b 9.36607800
_cell_length_c 13.45812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sn4Bi
_chemical_formula_sum 'Ba12 Sn16 Bi4'
_cell_volume 1180.59227382
_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 0.00000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.66430200 0.16430200 0.00000000 1.0
Ba Ba3 1 0.33569800 0.83569800 0.00000000 1.0
Ba Ba4 1 0.83569800 0.66430200 0.00000000 1.0
Ba Ba5 1 0.16430200 0.33569800 0.00000000 1.0
Ba Ba6 1 0.50000000 0.50000000 0.75000000 1.0
Ba Ba7 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba8 1 0.16430200 0.66430200 0.50000000 1.0
Ba Ba9 1 0.83569800 0.33569800 0.50000000 1.0
Ba Ba10 1 0.33569800 0.16430200 0.50000000 1.0
Ba Ba11 1 0.66430200 0.83569800 0.50000000 1.0
Sn Sn12 1 0.13871250 0.63871250 0.19221050 1.0
Sn Sn13 1 0.36128750 0.86128750 0.30778950 1.0
Sn Sn14 1 0.86128750 0.36128750 0.19221050 1.0
Sn Sn15 1 0.36128750 0.13871250 0.19221050 1.0
Sn Sn16 1 0.86128750 0.63871250 0.30778950 1.0
Sn Sn17 1 0.63871250 0.13871250 0.30778950 1.0
Sn Sn18 1 0.13871250 0.36128750 0.30778950 1.0
Sn Sn19 1 0.63871250 0.86128750 0.19221050 1.0
Sn Sn20 1 0.63871250 0.13871250 0.69221050 1.0
Sn Sn21 1 0.86128750 0.36128750 0.80778950 1.0
Sn Sn22 1 0.36128750 0.86128750 0.69221050 1.0
Sn Sn23 1 0.86128750 0.63871250 0.69221050 1.0
Sn Sn24 1 0.36128750 0.13871250 0.80778950 1.0
Sn Sn25 1 0.13871250 0.63871250 0.80778950 1.0
Sn Sn26 1 0.63871250 0.86128750 0.80778950 1.0
Sn Sn27 1 0.13871250 0.36128750 0.69221050 1.0
Bi Bi28 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi29 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi30 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.3697617889519165,
1.9219037707749485,
2.397936748884871
],
[
4.109285366855752,
5.765711312324846,
-2.2476915940494955
],
[
5.033662181314506,
5.106898074933359,
2.473059495863926
],
[
0.44538497449316355,
2.580717008166435,
-2.3228143410285496
],
[
0.5124555627251923,
6.424524549716334,
-5.441870953047917
],
[
4.966591593082477,
1.2630905333834623,
5.592116107883292
],
[
3.6232887462630243,
2.5440086461446336,
-0.4791794653884973
],
[
1.8557584095446442,
5.143606436955163,
0.6294246202238705
],
[
6.615707628552053,
0.41127971933075574,
-0.47917891647962163
],
[
-1.0337341983429507,
4.255087260880653,
0.8096286171802222
],
[
4.992762175997832,
1.2997988954052637,
1.918234132475602
],
[
-1.1366604727443852,
7.276335363769039,
0.6294240713149954
],
[
6.51278135415062,
3.4325278222191407,
-0.6593834623448461
],
[
0.4862849798098364,
6.38781618769453,
-1.767988977640226
],
[
0,
0,
0
],
[
2.7395235779038347,
3.843807541549897,
4.795873497769742
]
] |
[
[
8.13274637457793,
0,
-4.645627353638424
],
[
-2.653699218770261,
7.687615083099795,
-4.645629332230309
],
[
0,
0,
9.441501840704108
]
] |
[
56,
56,
56,
56,
56,
56,
50,
50,
50,
50,
50,
50,
50,
50,
83,
83
] |
[
1,
1,
1
] | -0.645199
| 0
| 0.009661
| 140
| 140
|
[
"Ba",
"Bi",
"Sn"
] |
mp-27418
|
mp-27418
|
KAuO2
|
# generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08163200
_cell_length_b 3.77401600
_cell_length_c 5.88121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuO2
_chemical_formula_sum 'K1 Au1 O2'
_cell_volume 68.39922788
_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 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.77050700 1
O O3 1 0.50000000 0.00000000 0.22949300 1
|
# generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08163200
_cell_length_b 3.77401600
_cell_length_c 5.88121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuO2
_chemical_formula_sum 'K1 Au1 O2'
_cell_volume 68.39922788
_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 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.77050700 1.0
O O3 1 0.50000000 0.00000000 0.22949300 1.0
|
[
[
-1.1554591535827244e-16,
1.887008,
2.940605
],
[
0,
0,
0
],
[
1.540816,
0,
4.53151347347
],
[
1.540816,
0,
1.3496965265300003
]
] |
[
[
3.081632,
0,
1.886955382475028e-16
],
[
-2.310918307165449e-16,
3.774016,
2.310918307165449e-16
],
[
0,
0,
5.88121
]
] |
[
19,
79,
8,
8
] |
[
1,
1,
1
] | -1.121361
| 1.2102
| 0.027925
| 47
| 47
|
[
"K",
"Au",
"O"
] |
mp-1222814
|
mp-1222814
|
LaYCo10
|
# generated using pymatgen
data_LaYCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96209800
_cell_length_b 4.96143800
_cell_length_c 8.64148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYCo10
_chemical_formula_sum 'La1 Y1 Co10'
_cell_volume 169.87177025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.33427500 1
Co Co3 1 0.00000000 0.00000000 0.82921400 1
Co Co4 1 0.00000000 0.00000000 0.17078600 1
Co Co5 1 0.00000000 0.50000000 0.66572500 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Co Co7 1 0.50000000 0.00000000 0.00000000 1
Co Co8 1 0.50000000 0.75763700 0.25893100 1
Co Co9 1 0.50000000 0.24236300 0.74106900 1
Co Co10 1 0.50000000 0.24236300 0.25893100 1
Co Co11 1 0.50000000 0.75763700 0.74106900 1
|
# generated using pymatgen
data_LaYCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96209800
_cell_length_b 4.96143800
_cell_length_c 8.64148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYCo10
_chemical_formula_sum 'La1 Y1 Co10'
_cell_volume 169.87177025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.33427500 1.0
Co Co3 1 0.00000000 0.00000000 0.82921400 1.0
Co Co4 1 0.00000000 0.00000000 0.17078600 1.0
Co Co5 1 0.00000000 0.50000000 0.66572500 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.50000000 0.75763700 0.25893100 1.0
Co Co9 1 0.50000000 0.24236300 0.74106900 1.0
Co Co10 1 0.50000000 0.24236300 0.25893100 1.0
Co Co11 1 0.50000000 0.75763700 0.74106900 1.0
|
[
[
-1.5190022914670116e-16,
2.480719,
1.5190022914670116e-16
],
[
0,
0,
4.320743
],
[
-1.5190022914670116e-16,
2.480719,
2.88863273265
],
[
0,
0,
7.165641172004
],
[
0,
0,
1.475844827996
],
[
-1.5190022914670116e-16,
2.480719,
5.752853267350001
],
[
1.9810489999999998,
2.480719,
4.320743
],
[
1.981049,
0,
1.2130426584020324e-16
],
[
1.9810489999999998,
3.7589690020060003,
2.237548611466001
],
[
1.981049,
1.202468997994,
6.4039373885340005
],
[
1.981049,
1.202468997994,
2.2375486114660004
],
[
1.9810489999999998,
3.7589690020060003,
6.4039373885340005
]
] |
[
[
3.962098,
0,
2.426085316804065e-16
],
[
-3.038004582934023e-16,
4.961438,
3.038004582934023e-16
],
[
0,
0,
8.641486
]
] |
[
57,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.063548
| 0
| 0.030008
| 47
| 47
|
[
"Co",
"La",
"Y"
] |
mp-144
|
mp-144
|
Ho
|
# generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60875345
_cell_length_b 3.60875345
_cell_length_c 5.57752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_chemical_formula_sum Ho2
_cell_volume 62.90524505
_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 0.33333300 0.66666700 0.25000000 1
Ho Ho1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60875345
_cell_length_b 3.60875345
_cell_length_c 5.57752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_chemical_formula_sum Ho2
_cell_volume 62.90523875
_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 0.33333333 0.66666667 0.25000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.8043770020951424,
1.0417573345712547,
4.183146000000001
],
[
-5.953585788033231e-17,
2.08351466914251,
1.3943820000000011
]
] |
[
[
3.608754004190284,
0,
1.0222768091391477e-15
],
[
-1.8043770020951422,
3.1252720037137647,
2.209724180727234e-16
],
[
0,
0,
5.577528
]
] |
[
67,
67
] |
[
1,
1,
1
] | 0.010344
| 0
| 0.010344
| 194
| 194
|
[
"Ho"
] |
mp-570173
|
mp-570173
|
K2SnCl6
|
# generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29233100
_cell_length_b 7.29233100
_cell_length_c 10.06924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnCl6
_chemical_formula_sum 'K4 Sn2 Cl12'
_cell_volume 535.46323108
_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 0.50000000 0.25000000 1
K K1 1 0.00000000 0.50000000 0.75000000 1
K K2 1 0.50000000 0.00000000 0.75000000 1
K K3 1 0.50000000 0.00000000 0.25000000 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.50000000 0.50000000 0.25528300 1
Cl Cl7 1 0.74538800 0.77684200 0.00000000 1
Cl Cl8 1 0.22315800 0.74538800 0.00000000 1
Cl Cl9 1 0.00000000 0.00000000 0.75528300 1
Cl Cl10 1 0.25461200 0.22315800 0.00000000 1
Cl Cl11 1 0.27684200 0.24538800 0.50000000 1
Cl Cl12 1 0.72315800 0.75461200 0.50000000 1
Cl Cl13 1 0.24538800 0.72315800 0.50000000 1
Cl Cl14 1 0.50000000 0.50000000 0.74471700 1
Cl Cl15 1 0.75461200 0.27684200 0.50000000 1
Cl Cl16 1 0.00000000 0.00000000 0.24471700 1
Cl Cl17 1 0.77684200 0.25461200 0.00000000 1
|
# generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29233100
_cell_length_b 7.29233100
_cell_length_c 10.06924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnCl6
_chemical_formula_sum 'K4 Sn2 Cl12'
_cell_volume 535.46323108
_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 0.50000000 0.25000000 1.0
K K1 1 0.00000000 0.50000000 0.75000000 1.0
K K2 1 0.50000000 0.00000000 0.75000000 1.0
K K3 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.25528300 1.0
Cl Cl7 1 0.74538800 0.77684200 0.00000000 1.0
Cl Cl8 1 0.22315800 0.74538800 0.00000000 1.0
Cl Cl9 1 0.00000000 0.00000000 0.75528300 1.0
Cl Cl10 1 0.25461200 0.22315800 0.00000000 1.0
Cl Cl11 1 0.27684200 0.24538800 0.50000000 1.0
Cl Cl12 1 0.72315800 0.75461200 0.50000000 1.0
Cl Cl13 1 0.24538800 0.72315800 0.50000000 1.0
Cl Cl14 1 0.50000000 0.50000000 0.74471700 1.0
Cl Cl15 1 0.75461200 0.27684200 0.50000000 1.0
Cl Cl16 1 0.00000000 0.00000000 0.24471700 1.0
Cl Cl17 1 0.77684200 0.25461200 0.00000000 1.0
|
[
[
-2.2326324543682543e-16,
3.6461655,
2.5173112500000006
],
[
-2.2326324543682543e-16,
3.6461655,
7.551933750000001
],
[
3.6461655,
0,
7.551933750000001
],
[
3.6461655,
0,
2.5173112500000006
],
[
3.6461654999999995,
3.6461655,
5.034622500000001
],
[
0,
0,
0
],
[
3.6461654999999995,
3.6461655,
2.5705070713350002
],
[
5.435616019428,
5.664988998702,
6.797160202025976e-16
],
[
1.6273420012979998,
5.435616019428,
4.3248144662971106e-16
],
[
0,
0,
7.6051295713350004
],
[
1.856714980572,
1.627342001298,
2.1333696154470415e-16
],
[
2.018823498702,
1.789450519428,
5.0346225
],
[
5.273507501298,
5.502880480571999,
5.034622500000001
],
[
1.7894505194279997,
5.273507501298,
5.0346225
],
[
3.6461654999999995,
3.6461655,
7.498737928665
],
[
5.502880480571999,
2.018823498702,
5.034622500000001
],
[
0,
0,
2.464115428665
],
[
5.664988998702,
1.856714980572,
4.605715351175907e-16
]
] |
[
[
7.292331,
0,
4.465264908736509e-16
],
[
-4.465264908736509e-16,
7.292331,
4.465264908736509e-16
],
[
0,
0,
10.069245
]
] |
[
19,
19,
19,
19,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.857857
| 2.4713
| 0.006513
| 128
| 128
|
[
"Cl",
"K",
"Sn"
] |
mp-13336
|
mp-13336
|
RbSc5Te8
|
# generated using pymatgen
data_RbSc5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98042947
_cell_length_b 10.98042947
_cell_length_c 10.35527420
_cell_angle_alpha 75.80728786
_cell_angle_beta 75.80728786
_cell_angle_gamma 21.93493236
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc5Te8
_chemical_formula_sum 'Rb1 Sc5 Te8'
_cell_volume 451.61466602
_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 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.20554900 0.20554900 0.15594200 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.84419600 0.84419600 0.47829900 1
Sc Sc4 1 0.15580400 0.15580400 0.52170100 1
Sc Sc5 1 0.79445100 0.79445100 0.84405800 1
Te Te6 1 0.92493200 0.92493200 0.66535400 1
Te Te7 1 0.07506800 0.07506800 0.33464600 1
Te Te8 1 0.58451600 0.58451600 0.68395600 1
Te Te9 1 0.41548400 0.41548400 0.31604400 1
Te Te10 1 0.66471800 0.66471800 0.00331200 1
Te Te11 1 0.33528200 0.33528200 0.99668800 1
Te Te12 1 0.73822300 0.73822300 0.34167500 1
Te Te13 1 0.26177700 0.26177700 0.65832500 1
|
# generated using pymatgen
data_RbSc5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.55975199
_cell_length_b 4.17808800
_cell_length_c 10.35527420
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.46245766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc5Te8
_chemical_formula_sum 'Rb2 Sc10 Te16'
_cell_volume 903.22933146
_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 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc2 1 0.79445100 0.00000000 0.15594200 1.0
Sc Sc3 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc4 1 0.65580400 0.50000000 0.47829900 1.0
Sc Sc5 1 0.84419600 0.00000000 0.52170100 1.0
Sc Sc6 1 0.70554900 0.50000000 0.84405800 1.0
Sc Sc7 1 0.29445100 0.50000000 0.15594200 1.0
Sc Sc8 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc9 1 0.15580400 0.00000000 0.47829900 1.0
Sc Sc10 1 0.34419600 0.50000000 0.52170100 1.0
Sc Sc11 1 0.20554900 0.00000000 0.84405800 1.0
Te Te12 1 0.57506800 0.50000000 0.66535400 1.0
Te Te13 1 0.92493200 0.00000000 0.33464600 1.0
Te Te14 1 0.91548400 0.50000000 0.68395600 1.0
Te Te15 1 0.58451600 0.00000000 0.31604400 1.0
Te Te16 1 0.83528200 0.50000000 0.00331200 1.0
Te Te17 1 0.66471800 0.00000000 0.99668800 1.0
Te Te18 1 0.76177700 0.50000000 0.34167500 1.0
Te Te19 1 0.73822300 0.00000000 0.65832500 1.0
Te Te20 1 0.07506800 0.00000000 0.66535400 1.0
Te Te21 1 0.42493200 0.50000000 0.33464600 1.0
Te Te22 1 0.41548400 0.00000000 0.68395600 1.0
Te Te23 1 0.08451600 0.50000000 0.31604400 1.0
Te Te24 1 0.33528200 0.00000000 0.00331200 1.0
Te Te25 1 0.16471800 0.50000000 0.99668800 1.0
Te Te26 1 0.26177700 0.00000000 0.34167500 1.0
Te Te27 1 0.23822300 0.50000000 0.65832500 1.0
|
[
[
0,
0,
0
],
[
3.1819332043657416,
1.5636508623053063,
5.438968773958024
],
[
1.804875595912451,
5.013565499689969,
-1.6669180645980242
],
[
0.4037378856684837,
4.795966729872426,
2.0833665275779487
],
[
3.206013306156419,
5.231164269507513,
5.563226813226008
],
[
0.4278179874591603,
8.463480137074631,
2.2076245668459293
],
[
-0.01945900831674168,
6.67159171896144,
-0.10041229229661146
],
[
3.6292102001416433,
3.355539280418499,
7.747005633100564
],
[
1.3676987730029915,
6.858116409811905,
7.057593415505155
],
[
2.24205241882191,
3.1690145895680333,
0.5889999252987989
],
[
1.3736223304788038,
0.03320985786994572,
7.088160131702361
],
[
2.2361288613460983,
9.993921141509992,
0.5584332091015901
],
[
0.9056379780504829,
3.4260199842131405,
4.673269258468878
],
[
2.70411321377442,
6.601111015166799,
2.973324082335077
]
] |
[
[
4.101776770586135,
0,
-0.7948878216670824
],
[
-0.49202557876123354,
10.027130999379938,
-2.538948307528966
],
[
0,
0,
10.98042947
]
] |
[
37,
21,
21,
21,
21,
21,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.477732
| 0.3563
| 0
| 12
| 12
|
[
"Rb",
"Sc",
"Te"
] |
mp-1185248
|
mp-1185248
|
LiYPd2
|
# generated using pymatgen
data_LiYPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71873851
_cell_length_b 4.71873851
_cell_length_c 4.71873851
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYPd2
_chemical_formula_sum 'Li1 Y1 Pd2'
_cell_volume 74.29553886
_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
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiYPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67330400
_cell_length_b 6.67330400
_cell_length_c 6.67330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYPd2
_chemical_formula_sum 'Li4 Y4 Pd8'
_cell_volume 297.18215520
_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
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
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7243649489839536,
1.926416929853496,
4.71873851
],
[
0,
0,
0
],
[
4.08654742347593,
2.889625394780244,
7.078107765
],
[
1.3621824744919764,
0.9632084649267472,
2.359369255
]
] |
[
[
4.08654742347593,
0,
2.3593692550000003
],
[
1.3621824744919768,
3.852833859706992,
2.3593692550000003
],
[
0,
0,
4.71873851
]
] |
[
3,
39,
46,
46
] |
[
1,
1,
1
] | -0.680017
| 0
| 0.035733
| 225
| 225
|
[
"Li",
"Pd",
"Y"
] |
mp-1227577
|
mp-1227577
|
Ce4Ni4Bi3Sb5
|
# generated using pymatgen
data_Ce4Ni4Bi3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49298600
_cell_length_b 4.49298600
_cell_length_c 19.21027300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ni4Bi3Sb5
_chemical_formula_sum 'Ce4 Ni4 Bi3 Sb5'
_cell_volume 387.79630563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.36165000 1
Ce Ce1 1 0.50000000 0.00000000 0.86455600 1
Ce Ce2 1 0.00000000 0.50000000 0.13544400 1
Ce Ce3 1 0.00000000 0.50000000 0.63835000 1
Ni Ni4 1 0.50000000 0.50000000 0.24996200 1
Ni Ni5 1 0.50000000 0.50000000 0.75003800 1
Ni Ni6 1 0.00000000 0.00000000 0.24983100 1
Ni Ni7 1 0.00000000 0.00000000 0.75016900 1
Bi Bi8 1 0.50000000 0.50000000 0.50000000 1
Bi Bi9 1 0.00000000 0.00000000 0.00000000 1
Bi Bi10 1 0.00000000 0.00000000 0.50000000 1
Sb Sb11 1 0.50000000 0.00000000 0.18006100 1
Sb Sb12 1 0.50000000 0.00000000 0.68019500 1
Sb Sb13 1 0.00000000 0.50000000 0.31980500 1
Sb Sb14 1 0.00000000 0.50000000 0.81993900 1
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ce4Ni4Bi3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49298600
_cell_length_b 4.49298600
_cell_length_c 19.21027300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ni4Bi3Sb5
_chemical_formula_sum 'Ce4 Ni4 Bi3 Sb5'
_cell_volume 387.79630563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.36165000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.86455600 1.0
Ce Ce2 1 0.00000000 0.50000000 0.13544400 1.0
Ce Ce3 1 0.00000000 0.50000000 0.63835000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.24996200 1.0
Ni Ni5 1 0.50000000 0.50000000 0.75003800 1.0
Ni Ni6 1 0.00000000 0.00000000 0.24983100 1.0
Ni Ni7 1 0.00000000 0.00000000 0.75016900 1.0
Bi Bi8 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi9 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi10 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.00000000 0.18006100 1.0
Sb Sb12 1 0.50000000 0.00000000 0.68019500 1.0
Sb Sb13 1 0.00000000 0.50000000 0.31980500 1.0
Sb Sb14 1 0.00000000 0.50000000 0.81993900 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.246493,
0,
6.947395230450001
],
[
2.246493,
0,
16.608356783788
],
[
-1.3755802308784674e-16,
2.246493,
2.6019162162120004
],
[
-1.3755802308784674e-16,
2.246493,
12.26287776955
],
[
2.246493,
2.246493,
4.801838259626
],
[
2.246493,
2.246493,
14.408434740374
],
[
0,
0,
4.799321713863
],
[
0,
0,
14.410951286137
],
[
2.246493,
2.246493,
9.6051365
],
[
0,
0,
0
],
[
0,
0,
9.6051365
],
[
2.246493,
0,
3.459020966653
],
[
2.246493,
0,
13.066731643235
],
[
-1.3755802308784674e-16,
2.246493,
6.143541356765001
],
[
-1.3755802308784674e-16,
2.246493,
15.751252033347
],
[
2.246493,
2.246493,
2.751160461756935e-16
]
] |
[
[
4.492986,
0,
2.751160461756935e-16
],
[
-2.751160461756935e-16,
4.492986,
2.751160461756935e-16
],
[
0,
0,
19.210273
]
] |
[
58,
58,
58,
58,
28,
28,
28,
28,
83,
83,
83,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.725059
| 0
| 0
| 115
| 115
|
[
"Bi",
"Ce",
"Ni",
"Sb"
] |
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