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-1225396
|
mp-1225396
|
ErZnCuP2
|
# generated using pymatgen
data_ErZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96547021
_cell_length_b 3.96547021
_cell_length_c 6.49528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000350
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnCuP2
_chemical_formula_sum 'Er1 Zn1 Cu1 P2'
_cell_volume 88.45414957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.98444000 1
Zn Zn1 1 0.33333300 0.66666700 0.37552900 1
Cu Cu2 1 0.66666700 0.33333300 0.63869500 1
P P3 1 0.66666700 0.33333300 0.25269300 1
P P4 1 0.33333300 0.66666700 0.74864200 1
|
# generated using pymatgen
data_ErZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96547021
_cell_length_b 3.96547021
_cell_length_c 6.49528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnCuP2
_chemical_formula_sum 'Er1 Zn1 Cu1 P2'
_cell_volume 88.45415271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.98444000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.37552900 1.0
Cu Cu2 1 0.66666667 0.33333333 0.63869500 1.0
P P3 1 0.66666667 0.33333333 0.25269300 1.0
P P4 1 0.33333333 0.66666667 0.74864200 1.0
|
[
[
0,
0,
0.10106663460000084
],
[
1.982735000108391,
1.1447326667898692,
4.056117119235001
],
[
-2.2076673823171038e-16,
2.289465333579739,
2.3467789469250007
],
[
-2.2076673823171038e-16,
2.289465333579739,
4.853971947495
],
[
1.982735000108391,
1.1447326667898692,
1.6326418470300006
]
] |
[
[
3.965470000216782,
0,
1.123326226684216e-15
],
[
-1.982735000108392,
3.4341980003696078,
2.428150199895341e-16
],
[
0,
0,
6.495285
]
] |
[
68,
30,
29,
15,
15
] |
[
1,
1,
1
] | -0.765232
| 0.1311
| 0
| 156
| 156
|
[
"Cu",
"Er",
"P",
"Zn"
] |
mp-20595
|
mp-20595
|
Eu(AlSi)2
|
# generated using pymatgen
data_Eu(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20100384
_cell_length_b 4.20100384
_cell_length_c 7.05859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(AlSi)2
_chemical_formula_sum 'Eu1 Al2 Si2'
_cell_volume 107.88343259
_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
Al Al1 1 0.66666700 0.33333300 0.36745500 1
Al Al2 1 0.33333300 0.66666700 0.63254500 1
Si Si3 1 0.66666700 0.33333300 0.73345700 1
Si Si4 1 0.33333300 0.66666700 0.26654300 1
|
# generated using pymatgen
data_Eu(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20100384
_cell_length_b 4.20100384
_cell_length_c 7.05859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(AlSi)2
_chemical_formula_sum 'Eu1 Al2 Si2'
_cell_volume 107.88342987
_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 1.0
Al Al1 1 0.66666667 0.33333333 0.36745500 1.0
Al Al2 1 0.33333333 0.66666667 0.63254500 1.0
Si Si3 1 0.66666667 0.33333333 0.73345700 1.0
Si Si4 1 0.33333333 0.66666667 0.26654300 1.0
|
[
[
0,
0,
0
],
[
-1.5617508767940111e-15,
2.425450666973482,
4.464875811550001
],
[
2.10050200032516,
1.2127253334867407,
2.5937141884500012
],
[
-1.5617508767940111e-15,
2.425450666973482,
1.8814177543700004
],
[
2.10050200032516,
1.2127253334867407,
5.1771722456300004
]
] |
[
[
4.20100400065032,
0,
1.1900475787429584e-15
],
[
-2.1005020003251618,
3.6381760004602226,
2.57237295293087e-16
],
[
0,
0,
7.05859
]
] |
[
63,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.319079
| 0
| 0
| 164
| 164
|
[
"Eu",
"Al",
"Si"
] |
mp-1217066
|
mp-1217066
|
Ti2Be3Ga
|
# generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 4.71500047
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40356810
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be3Ga
_chemical_formula_sum 'Ti2 Be3 Ga1'
_cell_volume 72.75604334
_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 0.50046300 0.75023100 0.74930600 1
Ti Ti1 1 0.99953700 0.99976900 0.00069400 1
Be Be2 1 0.25000000 0.37500000 0.37500000 1
Be Be3 1 0.25000000 0.87500000 0.37500000 1
Be Be4 1 0.75000000 0.37500000 0.37500000 1
Ga Ga5 1 0.75000000 0.37500000 0.87500000 1
|
# generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 11.61929484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be3Ga
_chemical_formula_sum 'Ti6 Be9 Ga3'
_cell_volume 218.26812980
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.12476867 1.0
Ti Ti1 1 0.00000000 0.00000000 0.87523133 1.0
Ti Ti2 1 0.66666667 0.33333333 0.45810200 1.0
Ti Ti3 1 0.66666667 0.33333333 0.20856467 1.0
Ti Ti4 1 0.33333333 0.66666667 0.79143533 1.0
Ti Ti5 1 0.33333333 0.66666667 0.54189800 1.0
Be Be6 1 0.50000000 0.50000000 0.00000000 1.0
Be Be7 1 0.50000000 0.00000000 0.00000000 1.0
Be Be8 1 0.00000000 0.50000000 0.00000000 1.0
Be Be9 1 0.16666667 0.83333333 0.33333333 1.0
Be Be10 1 0.16666667 0.33333333 0.33333333 1.0
Be Be11 1 0.66666667 0.83333333 0.33333333 1.0
Be Be12 1 0.83333333 0.16666667 0.66666667 1.0
Be Be13 1 0.83333333 0.66666667 0.66666667 1.0
Be Be14 1 0.33333333 0.16666667 0.66666667 1.0
Ga Ga15 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga16 1 1.00000000 1.00000000 0.50000000 1.0
Ga Ga17 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
1.3540679320619848,
0.9517036827773736,
2.331064184433218
],
[
0.00125368876854588,
0.0008840013708894509,
4.712793258622064
],
[
2.702508602779081,
0.4762938420741315,
4.672035577082923
],
[
1.3634562597125126,
2.3814692103706574,
4.672035577082923
],
[
3.388304052076328,
2.3814692103706574,
5.822142432638206
],
[
3.388304052076328,
2.3814692103706574,
3.464642197638205
]
] |
[
[
4.049695584727631,
0,
2.300213711110564
],
[
1.371590898594494,
3.810350736593052,
2.300213711110564
],
[
0,
0,
4.71500047
]
] |
[
22,
22,
4,
4,
4,
31
] |
[
1,
1,
1
] | -0.262511
| 0
| 0.0368
| 166
| 166
|
[
"Be",
"Ga",
"Ti"
] |
mp-27363
|
mp-27363
|
BaVSe3
|
# generated using pymatgen
data_BaVSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02663216
_cell_length_b 7.02663216
_cell_length_c 6.02202300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000151
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSe3
_chemical_formula_sum 'Ba2 V2 Se6'
_cell_volume 257.49421308
_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 0.66666700 0.33333300 0.25000000 1
Ba Ba1 1 0.33333300 0.66666700 0.75000000 1
V V2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.16656900 0.83343100 0.25000000 1
Se Se5 1 0.83343100 0.66686200 0.75000000 1
Se Se6 1 0.16656900 0.33313800 0.25000000 1
Se Se7 1 0.83343100 0.16656900 0.75000000 1
Se Se8 1 0.33313800 0.16656900 0.75000000 1
Se Se9 1 0.66686200 0.83343100 0.25000000 1
|
# generated using pymatgen
data_BaVSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02663216
_cell_length_b 7.02663216
_cell_length_c 6.02202300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSe3
_chemical_formula_sum 'Ba2 V2 Se6'
_cell_volume 257.49421698
_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 0.66666667 0.33333333 0.25000000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.75000000 1.0
V V2 1 0.00000000 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.16656900 0.83343100 0.25000000 1.0
Se Se5 1 0.83343100 0.66686200 0.75000000 1.0
Se Se6 1 0.16656900 0.33313800 0.25000000 1.0
Se Se7 1 0.83343100 0.16656900 0.75000000 1.0
Se Se8 1 0.33313800 0.16656900 0.75000000 1.0
Se Se9 1 0.66686200 0.83343100 0.25000000 1.0
|
[
[
4.516517250000001,
2.028413953672377,
3.5133161334577796
],
[
1.5055057500000009,
4.056827907344754,
1.0691555785245803e-7
],
[
3.0110115,
0,
1.8437127978354354e-16
],
[
0,
0,
0
],
[
4.5165172500000015,
5.071629209469368,
1.757687575271551
],
[
1.5055057500000004,
1.0136126515477615,
5.271003548324666
],
[
4.5165172500000015,
5.071629209469368,
-1.7576873079513293
],
[
1.5055057499999998,
1.0136126515477615,
1.7556286651017865
],
[
1.5055057500000015,
4.058016557921606,
3.5133161869468843
],
[
4.516517250000001,
2.027225303095525,
5.342645371597556e-8
]
] |
[
[
6.022023,
0,
3.6874255956708707e-16
],
[
2.3297766514490164e-15,
6.08524186101713,
-3.5133159196266632
],
[
0,
0,
7.02663216
]
] |
[
56,
56,
23,
23,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.479539
| 0
| 0.03775
| 194
| 194
|
[
"Ba",
"Se",
"V"
] |
mp-1178547
|
mp-1178547
|
AlRhO3
|
# generated using pymatgen
data_AlRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15143991
_cell_length_b 3.15143991
_cell_length_c 11.88515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRhO3
_chemical_formula_sum 'Al2 Rh2 O6'
_cell_volume 102.22416036
_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 0.33333300 0.66666700 0.25000000 1
Al Al1 1 0.66666700 0.33333300 0.75000000 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.33333300 0.66666700 0.08617200 1
O O5 1 0.00000000 0.00000000 0.25000000 1
O O6 1 0.33333300 0.66666700 0.41382800 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.66666700 0.33333300 0.58617200 1
O O9 1 0.66666700 0.33333300 0.91382800 1
|
# generated using pymatgen
data_AlRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15143991
_cell_length_b 3.15143991
_cell_length_c 11.88515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRhO3
_chemical_formula_sum 'Al2 Rh2 O6'
_cell_volume 102.22415821
_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 0.33333333 0.66666667 0.25000000 1.0
Al Al1 1 0.66666667 0.33333333 0.75000000 1.0
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333333 0.66666667 0.08617200 1.0
O O5 1 0.00000000 0.00000000 0.25000000 1.0
O O6 1 0.33333333 0.66666667 0.41382800 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666667 0.33333333 0.58617200 1.0
O O9 1 0.66666667 0.33333333 0.91382800 1.0
|
[
[
1.5757199976324268,
0.9097423319821003,
8.91386625
],
[
-5.338055924089562e-16,
1.8194846639642004,
2.9712887500000003
],
[
0,
0,
0
],
[
0,
0,
5.9425775
],
[
1.5757199976324268,
0.9097423319821003,
10.86098742334
],
[
0,
0,
8.91386625
],
[
1.5757199976324268,
0.9097423319821003,
6.9667450766600005
],
[
0,
0,
2.97128875
],
[
-5.338055924089562e-16,
1.8194846639642004,
4.918409923340001
],
[
-5.338055924089562e-16,
1.8194846639642004,
1.0241675766600007
]
] |
[
[
3.151439995264855,
0,
8.9273029383883e-16
],
[
-1.5757199976324285,
2.7292269959463007,
1.9297003992433616e-16
],
[
0,
0,
11.885155
]
] |
[
13,
13,
45,
45,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.223009
| 1.8111
| 0.038797
| 194
| 194
|
[
"Al",
"O",
"Rh"
] |
mp-1227294
|
mp-1227294
|
BeCo2Si
|
# generated using pymatgen
data_BeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71487100
_cell_length_b 2.71487100
_cell_length_c 5.24590200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo2Si
_chemical_formula_sum 'Be1 Co2 Si1'
_cell_volume 38.66504946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.24498900 1
Co Co2 1 0.50000000 0.50000000 0.75501100 1
Si Si3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71487100
_cell_length_b 2.71487100
_cell_length_c 5.24590200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo2Si
_chemical_formula_sum 'Be1 Co2 Si1'
_cell_volume 38.66504946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.24498900 1.0
Co Co2 1 0.50000000 0.50000000 0.75501100 1.0
Si Si3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.3574355,
1.3574355,
1.2851882850780003
],
[
1.3574355,
1.3574355,
3.960713714922
],
[
0,
0,
2.622951
]
] |
[
[
2.714871,
0,
1.662379040123987e-16
],
[
-1.662379040123987e-16,
2.714871,
1.662379040123987e-16
],
[
0,
0,
5.245902
]
] |
[
4,
27,
27,
14
] |
[
1,
1,
1
] | -0.500429
| 0
| 0.079306
| 123
| 123
|
[
"Be",
"Co",
"Si"
] |
mp-17193
|
mp-17193
|
Ca3GeO
|
# generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70931099
_cell_length_b 6.70931099
_cell_length_c 6.70931099
_cell_angle_alpha 120.08130561
_cell_angle_beta 119.80216168
_cell_angle_gamma 90.10111965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeO
_chemical_formula_sum 'Ca6 Ge2 O2'
_cell_volume 213.74557655
_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 0.27213800 0.27213800 0.50000000 1
Ca Ca1 1 0.72786200 0.22786200 0.00000000 1
Ca Ca2 1 0.27213800 0.77213800 0.00000000 1
Ca Ca3 1 0.72786200 0.72786200 0.50000000 1
Ca Ca4 1 0.79318800 0.25000000 0.54318800 1
Ca Ca5 1 0.20681200 0.75000000 0.45681200 1
Ge Ge6 1 0.25157900 0.25000000 0.00157900 1
Ge Ge7 1 0.74842100 0.75000000 0.99842100 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70106400
_cell_length_b 6.72936400
_cell_length_c 9.48002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeO
_chemical_formula_sum 'Ca12 Ge4 O4'
_cell_volume 427.49115359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.02213800 1.0
Ca Ca1 1 0.75000000 0.75000000 0.97786200 1.0
Ca Ca2 1 0.25000000 0.25000000 0.02213800 1.0
Ca Ca3 1 0.25000000 0.75000000 0.97786200 1.0
Ca Ca4 1 0.00000000 0.54318800 0.25000000 1.0
Ca Ca5 1 0.00000000 0.45681200 0.75000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.52213800 1.0
Ca Ca7 1 0.25000000 0.25000000 0.47786200 1.0
Ca Ca8 1 0.75000000 0.75000000 0.52213800 1.0
Ca Ca9 1 0.75000000 0.25000000 0.47786200 1.0
Ca Ca10 1 0.50000000 0.04318800 0.75000000 1.0
Ca Ca11 1 0.50000000 0.95681200 0.25000000 1.0
Ge Ge12 1 0.50000000 0.50157900 0.75000000 1.0
Ge Ge13 1 0.50000000 0.49842100 0.25000000 1.0
Ge Ge14 1 0.00000000 0.00157900 0.25000000 1.0
Ge Ge15 1 0.00000000 0.99842100 0.75000000 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
4.926017028211148,
1.2503711949494023,
8.227167963556226
],
[
5.727699056383689,
4.237034317814473,
6.836335904762341
],
[
2.023183285814699,
1.2503711949494023,
6.553961175669388
],
[
2.8248653139872406,
4.237034317814473,
5.163129116875502
],
[
2.0217305248112254,
1.608841447476215,
3.201826064861279
],
[
5.729151817387163,
3.8785640652876605,
10.18847101557045
],
[
2.9133995085121867,
4.124218747877561,
8.364187310385358
],
[
4.837482833686202,
1.3631867648863152,
5.026109770046371
],
[
2.9028337423964476,
3.1877667841945464e-16,
8.382517777581036
],
[
0.9726074287027463,
2.743702756381938,
5.021941752329025
]
] |
[
[
5.805667484792896,
0,
3.346413575773678
],
[
1.9452148574054924,
5.487405512763876,
3.334572514963854
],
[
0,
0,
6.709310989694196
]
] |
[
20,
20,
20,
20,
20,
20,
32,
32,
8,
8
] |
[
1,
1,
1
] | -1.70457
| 0.246
| 0.00008
| 74
| 74
|
[
"Ca",
"Ge",
"O"
] |
mp-1101327
|
mp-1101327
|
SrTaNO2
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750200
_cell_length_b 5.82405200
_cell_length_c 5.82408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr2 Ta2 N2 O4'
_cell_volume 135.93349169
_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 0.76484100 0.51882100 1
Sr Sr1 1 0.50000000 0.23515900 0.01882100 1
Ta Ta2 1 0.00000000 0.73295500 0.01727000 1
Ta Ta3 1 0.00000000 0.26704500 0.51727000 1
N N4 1 0.00000000 0.48839900 0.75865700 1
N N5 1 0.00000000 0.51160100 0.25865700 1
O O6 1 0.50000000 0.76952800 0.98850500 1
O O7 1 0.00000000 0.98274100 0.71678800 1
O O8 1 0.00000000 0.01725900 0.21678800 1
O O9 1 0.50000000 0.23047200 0.48850500 1
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750200
_cell_length_b 5.82405200
_cell_length_c 5.82408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr2 Ta2 N2 O4'
_cell_volume 135.93349169
_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 0.76484100 0.51882100 1.0
Sr Sr1 1 0.50000000 0.23515900 0.01882100 1.0
Ta Ta2 1 0.00000000 0.73295500 0.01727000 1.0
Ta Ta3 1 0.00000000 0.26704500 0.51727000 1.0
N N4 1 0.00000000 0.48839900 0.75865700 1.0
N N5 1 0.00000000 0.51160100 0.25865700 1.0
O O6 1 0.50000000 0.76952800 0.98850500 1.0
O O7 1 0.00000000 0.98274100 0.71678800 1.0
O O8 1 0.00000000 0.01725900 0.21678800 1.0
O O9 1 0.50000000 0.23047200 0.48850500 1.0
|
[
[
2.0037509999999994,
4.454473755732,
3.021656047322
],
[
2.003751,
1.369578244268,
0.10961504732200021
],
[
-2.61386655436213e-16,
4.26876803366,
0.10058189614000027
],
[
-9.523367655717403e-17,
1.5552839663399998,
3.01262289614
],
[
-1.7417301352523825e-16,
2.8444611727480003,
4.418480577874
],
[
-1.8244731846814878e-16,
2.9795908272519998,
1.5064395778740003
],
[
2.0037509999999994,
4.481771087456,
5.75713417741
],
[
-3.5046542168351313e-16,
5.723534686532,
4.174632088616
],
[
-6.1549103098738666e-18,
0.100517313468,
1.2625910886160001
],
[
2.003751,
1.342280912544,
2.8450931774100003
]
] |
[
[
4.007502,
0,
2.453887248438308e-16
],
[
-3.56620331993387e-16,
5.824052,
3.56620331993387e-16
],
[
0,
0,
5.824082
]
] |
[
38,
38,
73,
73,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.750185
| 1.2223
| 0
| 26
| 26
|
[
"N",
"O",
"Sr",
"Ta"
] |
mp-1105923
|
mp-1105923
|
Ho2Si4Mo3
|
# generated using pymatgen
data_Ho2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93224900
_cell_length_b 6.74959200
_cell_length_c 6.87071470
_cell_angle_alpha 71.02795507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si4Mo3
_chemical_formula_sum 'Ho4 Si8 Mo6'
_cell_volume 304.01608333
_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 0.66937100 0.43888500 0.19078300 1
Ho Ho1 1 0.16937100 0.06111500 0.80921700 1
Ho Ho2 1 0.33062900 0.56111500 0.80921700 1
Ho Ho3 1 0.83062900 0.93888500 0.19078300 1
Si Si4 1 0.45603700 0.13197000 0.09026000 1
Si Si5 1 0.95603700 0.36803000 0.90974000 1
Si Si6 1 0.54396300 0.86803000 0.90974000 1
Si Si7 1 0.04396300 0.63197000 0.09026000 1
Si Si8 1 0.86826300 0.12878500 0.50432400 1
Si Si9 1 0.36826300 0.37121500 0.49567600 1
Si Si10 1 0.13173700 0.87121500 0.49567600 1
Si Si11 1 0.63173700 0.62878500 0.50432400 1
Mo Mo12 1 0.50000000 0.00000000 0.50000000 1
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1
Mo Mo14 1 0.16271200 0.25055500 0.24854500 1
Mo Mo15 1 0.66271200 0.24944500 0.75145500 1
Mo Mo16 1 0.83728800 0.74944500 0.75145500 1
Mo Mo17 1 0.33728800 0.75055500 0.24854500 1
|
# generated using pymatgen
data_Ho2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74959200
_cell_length_b 6.93224900
_cell_length_c 6.87071470
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97204493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si4Mo3
_chemical_formula_sum 'Ho4 Si8 Mo6'
_cell_volume 304.01608323
_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 0.56111500 0.66937100 0.19078300 1.0
Ho Ho1 1 0.93888500 0.16937100 0.80921700 1.0
Ho Ho2 1 0.43888500 0.33062900 0.80921700 1.0
Ho Ho3 1 0.06111500 0.83062900 0.19078300 1.0
Si Si4 1 0.86803000 0.45603700 0.09026000 1.0
Si Si5 1 0.63197000 0.95603700 0.90974000 1.0
Si Si6 1 0.13197000 0.54396300 0.90974000 1.0
Si Si7 1 0.36803000 0.04396300 0.09026000 1.0
Si Si8 1 0.87121500 0.86826300 0.50432400 1.0
Si Si9 1 0.62878500 0.36826300 0.49567600 1.0
Si Si10 1 0.12878500 0.13173700 0.49567600 1.0
Si Si11 1 0.37121500 0.63173700 0.50432400 1.0
Mo Mo12 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo13 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.74944500 0.16271200 0.24854500 1.0
Mo Mo15 1 0.75055500 0.66271200 0.75145500 1.0
Mo Mo16 1 0.25055500 0.83728800 0.75145500 1.0
Mo Mo17 1 0.24944500 0.33728800 0.24854500 1.0
|
[
[
3.361142275718222,
1.2396085356302589,
2.2920025546210008
],
[
4.529529725677197,
5.257870462132953,
5.758127054621001
],
[
1.154733725677197,
5.257870462132953,
4.640246445379
],
[
-0.01365372428177755,
1.239608535630259,
1.174121945379001
],
[
5.6572331377259495,
0.5864624543381076,
3.770886962787
],
[
2.233438863669469,
5.911016543425103,
0.3047624627870012
],
[
-1.1413571363305317,
5.911016543425104,
3.161362037213001
],
[
2.28243713772595,
0.5864624543381077,
6.627486537213
],
[
4.753829206999743,
3.276834598067934,
0.9132336865130013
],
[
3.1368427943956756,
3.220644399695278,
4.3793581865130005
],
[
-0.23795320560432381,
3.220644399695278,
6.019015313487
],
[
1.379033206999743,
3.2768345980679348,
2.552890813487001
],
[
-1.11685799930229,
3.2487394988816054,
3.4661245
],
[
2.2579380006977092,
3.2487394988816067,
6.932249
],
[
4.5032690335668235,
1.6149159174990575,
5.804288900712001
],
[
3.387402967828595,
4.882563080264154,
2.3381644007120017
],
[
0.012606967828594723,
4.882563080264154,
1.127960099288001
],
[
1.1284730335668247,
1.6149159174990577,
4.594084599288
]
] |
[
[
6.749592,
0,
4.1329331191752907e-16
],
[
-2.2337159986045805,
6.497478997763212,
4.2070993826048336e-16
],
[
0,
0,
6.932249
]
] |
[
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.649642
| 0
| 0
| 14
| 14
|
[
"Ho",
"Mo",
"Si"
] |
mp-30872
|
mp-30872
|
ThSn2
|
# generated using pymatgen
data_ThSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70727660
_cell_length_b 8.70727660
_cell_length_c 4.46554100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.60238245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn2
_chemical_formula_sum 'Th2 Sn4'
_cell_volume 171.31187786
_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 0.89750200 0.10249800 0.75000000 1
Th Th1 1 0.10249800 0.89750200 0.25000000 1
Sn Sn2 1 0.56137900 0.43862100 0.75000000 1
Sn Sn3 1 0.43862100 0.56137900 0.25000000 1
Sn Sn4 1 0.25107900 0.74892100 0.75000000 1
Sn Sn5 1 0.74892100 0.25107900 0.25000000 1
|
# generated using pymatgen
data_ThSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56555800
_cell_length_b 16.80542601
_cell_length_c 4.46554100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn2
_chemical_formula_sum 'Th4 Sn8'
_cell_volume 342.62375607
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.10249800 0.25000000 1.0
Th Th1 1 0.50000000 0.39750200 0.75000000 1.0
Th Th2 1 0.50000000 0.60249800 0.25000000 1.0
Th Th3 1 0.00000000 0.89750200 0.75000000 1.0
Sn Sn4 1 0.00000000 0.43862100 0.25000000 1.0
Sn Sn5 1 0.50000000 0.06137900 0.75000000 1.0
Sn Sn6 1 0.50000000 0.24892100 0.25000000 1.0
Sn Sn7 1 0.00000000 0.25107900 0.75000000 1.0
Sn Sn8 1 0.50000000 0.93862100 0.25000000 1.0
Sn Sn9 1 0.00000000 0.56137900 0.75000000 1.0
Sn Sn10 1 0.00000000 0.74892100 0.25000000 1.0
Sn Sn11 1 0.50000000 0.75107900 0.75000000 1.0
|
[
[
1.11638525,
0.4515922139872679,
1.6622720668769786
],
[
3.3491557500000004,
3.954271451521015,
5.848056231530589
],
[
1.1163852500000002,
1.9325043268289088,
7.113382078144426
],
[
3.3491557500000004,
2.4733593386793746,
0.39694622026314186
],
[
1.1163852500000004,
3.2996438222361286,
3.4384282781202935
],
[
3.34915575,
1.1062198432721544,
4.071900020287274
]
] |
[
[
4.465541,
0,
2.7343552460556356e-16
],
[
7.085169151891198e-16,
4.405863665508283,
-1.1969483015924327
],
[
0,
0,
8.7072766
]
] |
[
90,
90,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.537583
| 0
| 0
| 63
| 63
|
[
"Th",
"Sn"
] |
mp-1189894
|
mp-1189894
|
Y2MnCoO6
|
# generated using pymatgen
data_Y2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30081274
_cell_length_b 5.65136601
_cell_length_c 7.57779703
_cell_angle_alpha 89.99468111
_cell_angle_beta 89.72724679
_cell_angle_gamma 90.00187567
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnCoO6
_chemical_formula_sum 'Y4 Mn2 Co2 O12'
_cell_volume 227.00422618
_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 0.97950400 0.07131300 0.24995500 1
Y Y1 1 0.47950600 0.42873400 0.74997100 1
Y Y2 1 0.02049600 0.92868700 0.75004400 1
Y Y3 1 0.52049300 0.57126600 0.25002900 1
Mn Mn4 1 0.00000200 0.49999800 0.50000100 1
Mn Mn5 1 0.50000200 0.00000100 0.00000000 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Co Co7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.10989100 0.46107000 0.25620400 1
O O9 1 0.60990100 0.03893700 0.75619900 1
O O10 1 0.89010800 0.53893000 0.74379700 1
O O11 1 0.39009900 0.96106300 0.24380000 1
O O12 1 0.29743600 0.68665600 0.55331600 1
O O13 1 0.79743000 0.81332300 0.05331900 1
O O14 1 0.70256300 0.31334400 0.44668400 1
O O15 1 0.20257000 0.18667700 0.94668000 1
O O16 1 0.18235700 0.20837100 0.55836200 1
O O17 1 0.68233800 0.29162500 0.05834400 1
O O18 1 0.81764300 0.79162900 0.44163800 1
O O19 1 0.31766200 0.70837600 0.94165500 1
|
# generated using pymatgen
data_Y2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30081274
_cell_length_b 5.65136601
_cell_length_c 9.22708977
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.79027508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnCoO6
_chemical_formula_sum 'Y4 Mn2 Co2 O12'
_cell_volume 227.00422753
_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 0.27054350 0.42868700 0.75004550 1.0
Y Y1 1 0.27054350 0.07131300 0.25004550 1.0
Y Y2 1 0.72945650 0.57131300 0.24995450 1.0
Y Y3 1 0.72945650 0.92868700 0.74995450 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.13390750 0.03893000 0.74379650 1.0
O O9 1 0.13390750 0.46107000 0.24379650 1.0
O O10 1 0.86609250 0.96107000 0.25620350 1.0
O O11 1 0.86609250 0.53893000 0.75620350 1.0
O O12 1 0.64925050 0.81334400 0.44668450 1.0
O O13 1 0.64925050 0.68665600 0.94668450 1.0
O O14 1 0.35074950 0.18665600 0.55331550 1.0
O O15 1 0.35074950 0.31334400 0.05331550 1.0
O O16 1 0.75928350 0.29162900 0.44163850 1.0
O O17 1 0.75928350 0.20837100 0.94163850 1.0
O O18 1 0.24071650 0.70837100 0.55836150 1.0
O O19 1 0.24071650 0.79162900 0.05836150 1.0
|
[
[
0.10865759849881368,
0.40301586231274567,
5.6841685589397635
],
[
2.7590903542032192,
2.4229327431575265,
1.90757829248557
],
[
5.192282584809033,
5.248350120225441,
1.918345534400126
],
[
2.541855129857304,
3.2284332393806596,
5.694928248291403
],
[
5.3008358283356385,
2.825671688537128,
3.8138626875354196
],
[
2.650365737244233,
0.0000056513659825381855,
0.012617005987134455
],
[
2.650376338562081,
0,
3.8015155719799907
],
[
0.00009375309184213354,
2.825682991269093,
-0.0002623142085609529
],
[
4.718334118158422,
2.6056753135688813,
5.658554341244403
],
[
2.0678256195217317,
0.22004723726208936,
1.8572978688760278
],
[
0.5826113659021008,
3.045690668969305,
1.9439446217355405
],
[
3.2331145637861134,
5.431318745276097,
5.745216224463863
],
[
3.7242467560971235,
3.8805443601057408,
3.402249029338313
],
[
1.0739259728968737,
4.596385935015905,
7.178441452264205
],
[
1.5766987279633997,
1.7708216224324456,
4.20025751143866
],
[
4.227014210410972,
1.054980047522281,
0.4240726410756853
],
[
4.334162392032832,
1.1775807811474641,
3.367166304027817
],
[
1.6839023784114324,
1.6480796046576986,
7.1435409644282934
],
[
0.9667777912750146,
4.473785201390722,
4.235340211515043
],
[
3.6170378050839203,
4.00329202924647,
0.45897312838696863
]
] |
[
[
5.300752677124162,
0,
0.025234113959981572
],
[
0.0001875061836842671,
5.651365982538186,
-0.0005246284171219059
],
[
0,
0,
7.57779703
]
] |
[
39,
39,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.845653
| 0
| 0
| 14
| 14
|
[
"Co",
"Mn",
"O",
"Y"
] |
mp-1079037
|
mp-1079037
|
LaSi2Ni
|
# generated using pymatgen
data_LaSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57350995
_cell_length_b 8.57350995
_cell_length_c 4.10152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.37419908
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Ni
_chemical_formula_sum 'La2 Si4 Ni2'
_cell_volume 144.43658776
_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 0.89235100 0.10764900 0.75000000 1
La La1 1 0.10764900 0.89235100 0.25000000 1
Si Si2 1 0.54105600 0.45894400 0.75000000 1
Si Si3 1 0.45894400 0.54105600 0.25000000 1
Si Si4 1 0.24986100 0.75013900 0.75000000 1
Si Si5 1 0.75013900 0.24986100 0.25000000 1
Ni Ni6 1 0.68207700 0.31792300 0.75000000 1
Ni Ni7 1 0.31792300 0.68207700 0.25000000 1
|
# generated using pymatgen
data_LaSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23903800
_cell_length_b 16.61477801
_cell_length_c 4.10152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Ni
_chemical_formula_sum 'La4 Si8 Ni4'
_cell_volume 288.87317584
_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 0.00000000 0.10764900 0.25000000 1.0
La La1 1 0.50000000 0.39235100 0.75000000 1.0
La La2 1 0.50000000 0.60764900 0.25000000 1.0
La La3 1 0.00000000 0.89235100 0.75000000 1.0
Si Si4 1 0.00000000 0.45894400 0.25000000 1.0
Si Si5 1 0.50000000 0.04105600 0.75000000 1.0
Si Si6 1 0.50000000 0.25013900 0.25000000 1.0
Si Si7 1 0.00000000 0.24986100 0.75000000 1.0
Si Si8 1 0.50000000 0.95894400 0.25000000 1.0
Si Si9 1 0.00000000 0.54105600 0.75000000 1.0
Si Si10 1 0.00000000 0.75013900 0.25000000 1.0
Si Si11 1 0.50000000 0.74986100 0.75000000 1.0
Ni Ni12 1 0.00000000 0.31792300 0.25000000 1.0
Ni Ni13 1 0.50000000 0.18207700 0.75000000 1.0
Ni Ni14 1 0.50000000 0.81792300 0.25000000 1.0
Ni Ni15 1 0.00000000 0.68207700 0.75000000 1.0
|
[
[
1.0253812499999995,
0.4421638172861683,
1.7330473713846357
],
[
3.0761437500000004,
3.665294842675075,
5.792499533622229
],
[
1.0253812499999997,
1.8850935072372526,
7.38856554926427
],
[
3.0761437500000004,
2.2223651527239903,
0.13698135574259326
],
[
1.02538125,
3.081164931724667,
3.5030204601579937
],
[
3.07614375,
1.0262937282365763,
4.0225264448488725
],
[
1.0253812499999997,
1.3058555795508586,
5.118260452514348
],
[
3.0761437500000004,
2.8016030804103846,
2.4072864524925164
]
] |
[
[
4.101525,
0,
2.511459731436424e-16
],
[
6.605297303694121e-16,
4.107458659961243,
-1.0479630449931365
],
[
0,
0,
8.57350995
]
] |
[
57,
57,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.817943
| 0
| 0
| 63
| 63
|
[
"La",
"Ni",
"Si"
] |
mp-1222876
|
mp-1222876
|
LaYTi2O6
|
# generated using pymatgen
data_LaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47837700
_cell_length_b 5.71097600
_cell_length_c 7.82325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYTi2O6
_chemical_formula_sum 'La2 Y2 Ti4 O12'
_cell_volume 244.76533086
_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 0.23555900 0.44571300 0.50000000 1
La La1 1 0.76444100 0.94571300 0.50000000 1
Y Y2 1 0.26349000 0.56895200 0.00000000 1
Y Y3 1 0.73651000 0.06895200 0.00000000 1
Ti Ti4 1 0.75058100 0.50187600 0.75560500 1
Ti Ti5 1 0.24941900 0.00187600 0.24439500 1
Ti Ti6 1 0.75058100 0.50187600 0.24439500 1
Ti Ti7 1 0.24941900 0.00187600 0.75560500 1
O O8 1 0.13681700 0.96043600 0.00000000 1
O O9 1 0.86318300 0.46043600 0.00000000 1
O O10 1 0.32897700 0.01689800 0.50000000 1
O O11 1 0.67102300 0.51689800 0.50000000 1
O O12 1 0.55277200 0.80077200 0.80907200 1
O O13 1 0.44722800 0.30077200 0.19092800 1
O O14 1 0.94591400 0.20135200 0.28907100 1
O O15 1 0.05408600 0.70135200 0.71092900 1
O O16 1 0.94591400 0.20135200 0.71092900 1
O O17 1 0.05408600 0.70135200 0.28907100 1
O O18 1 0.55277200 0.80077200 0.19092800 1
O O19 1 0.44722800 0.30077200 0.80907200 1
|
# generated using pymatgen
data_LaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47837700
_cell_length_b 5.71097600
_cell_length_c 7.82325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYTi2O6
_chemical_formula_sum 'La2 Y2 Ti4 O12'
_cell_volume 244.76533086
_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 0.23555900 0.44571300 0.50000000 1.0
La La1 1 0.76444100 0.94571300 0.50000000 1.0
Y Y2 1 0.26349000 0.56895200 0.00000000 1.0
Y Y3 1 0.73651000 0.06895200 0.00000000 1.0
Ti Ti4 1 0.75058100 0.50187600 0.75560500 1.0
Ti Ti5 1 0.24941900 0.00187600 0.24439500 1.0
Ti Ti6 1 0.75058100 0.50187600 0.24439500 1.0
Ti Ti7 1 0.24941900 0.00187600 0.75560500 1.0
O O8 1 0.13681700 0.96043600 0.00000000 1.0
O O9 1 0.86318300 0.46043600 0.00000000 1.0
O O10 1 0.32897700 0.01689800 0.50000000 1.0
O O11 1 0.67102300 0.51689800 0.50000000 1.0
O O12 1 0.55277200 0.80077200 0.80907200 1.0
O O13 1 0.44722800 0.30077200 0.19092800 1.0
O O14 1 0.94591400 0.20135200 0.28907100 1.0
O O15 1 0.05408600 0.70135200 0.71092900 1.0
O O16 1 0.94591400 0.20135200 0.71092900 1.0
O O17 1 0.05408600 0.70135200 0.28907100 1.0
O O18 1 0.55277200 0.80077200 0.19092800 1.0
O O19 1 0.44722800 0.30077200 0.80907200 1.0
|
[
[
1.2904810077429998,
2.545456245888,
3.9116290000000005
],
[
4.187895992257,
5.400944245888,
3.9116290000000005
],
[
1.4434975557299998,
3.2492712171519997,
2.873492128424297e-16
],
[
4.0348794442700004,
0.393783217152,
2.7117737764069253e-16
],
[
4.111965687037,
2.8662017909759996,
5.911292861090001
],
[
1.366411312963,
0.010713790976,
1.91196513891
],
[
4.111965687037,
2.8662017909759996,
1.9119651389100005
],
[
1.366411312963,
0.010713790976,
5.91129286109
],
[
0.7495351060089996,
5.485026945535999,
3.81756823025507e-16
],
[
4.728841893991,
2.629538945536,
4.505708771016977e-16
],
[
1.8022600303290002,
0.096504072448,
3.911629
],
[
3.6761169696710003,
2.9519920724479998,
3.9116290000000005
],
[
3.028293411044,
4.573189673472,
6.329578996576001
],
[
2.450083588956,
1.7177016734719999,
1.4936790034240002
],
[
5.182073501578,
1.1499164395519998,
2.2614770133180007
],
[
0.29630349842199977,
4.005404439552,
5.561780986682001
],
[
5.182073501578,
1.1499164395519998,
5.561780986682001
],
[
0.29630349842199977,
4.005404439552,
2.2614770133180007
],
[
3.028293411044,
4.573189673472,
1.4936790034240004
],
[
2.450083588956,
1.7177016734719999,
6.329578996576
]
] |
[
[
5.478377,
0,
3.3545384287862395e-16
],
[
-3.496964239203677e-16,
5.710976,
3.496964239203677e-16
],
[
0,
0,
7.823258
]
] |
[
57,
57,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.612498
| 0
| 0.054699
| 26
| 26
|
[
"La",
"O",
"Ti",
"Y"
] |
mp-510436
|
mp-510436
|
InPd3
|
# generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08719700
_cell_length_b 4.08719700
_cell_length_c 3.96729700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In1 Pd3'
_cell_volume 66.27440779
_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 0.00000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08719700
_cell_length_b 4.08719700
_cell_length_c 3.96729700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In1 Pd3'
_cell_volume 66.27440779
_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 0.00000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.967297,
2.0435985,
2.0435985
],
[
1.9836484999999997,
2.0435984999999994,
2.46597757396289e-16
],
[
1.9836484999999997,
4.087197,
2.0435985
]
] |
[
[
3.967297,
0,
2.4292687861584484e-16
],
[
-2.5026863617673323e-16,
4.087197,
2.5026863617673323e-16
],
[
0,
0,
4.087197
]
] |
[
49,
46,
46,
46
] |
[
1,
1,
1
] | -0.434252
| 0
| 0.024878
| 123
| 123
|
[
"In",
"Pd"
] |
mp-1185608
|
mp-1185608
|
LaGd3
|
# generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29348575
_cell_length_b 6.29348575
_cell_length_c 6.29348575
_cell_angle_alpha 131.78705300
_cell_angle_beta 131.78705300
_cell_angle_gamma 70.56556216
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd3
_chemical_formula_sum 'La1 Gd3'
_cell_volume 135.77894341
_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
Gd Gd1 1 0.74999900 0.25000000 0.49999900 1
Gd Gd2 1 0.25000000 0.74999900 0.49999900 1
Gd Gd3 1 0.49999900 0.49999900 0.00000000 1
|
# generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14094200
_cell_length_b 5.14094200
_cell_length_c 10.27488600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd3
_chemical_formula_sum 'La2 Gd6'
_cell_volume 271.55788664
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.75000000 1.0
Gd Gd3 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.25000000 1.0
Gd Gd6 1 0.50000000 0.00000000 0.25000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.284552855910962,
1.1493929698770566,
1.047011560822214
],
[
0.4684909988698519,
3.4481835072030496,
1.047007361489039
],
[
1.87652099040653,
2.2987813421822345,
4.193743948650955
]
] |
[
[
4.692590353546614,
0,
-2.099733413978027
],
[
-0.9395408666345801,
4.597571879508227,
-2.099733413710721
],
[
0,
0,
6.29348575
]
] |
[
57,
64,
64,
64
] |
[
1,
1,
1
] | 0.031244
| 0
| 0.031244
| 139
| 139
|
[
"Gd",
"La"
] |
mp-1183885
|
mp-1183885
|
Eu2CdGe
|
# generated using pymatgen
data_Eu2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43694121
_cell_length_b 5.43694121
_cell_length_c 5.43694121
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdGe
_chemical_formula_sum 'Eu2 Cd1 Ge1'
_cell_volume 113.64462858
_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68899600
_cell_length_b 7.68899600
_cell_length_c 7.68899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdGe
_chemical_formula_sum 'Eu8 Cd4 Ge4'
_cell_volume 454.57851379
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.708529206742503,
3.3294329315025397,
8.155411814999997
],
[
1.5695097355808338,
1.1098109771675124,
2.7184706049999985
],
[
3.1390194711616686,
2.219621954335026,
5.436941209999998
],
[
0,
0,
0
]
] |
[
[
4.7085292067425035,
0,
2.718470604999999
],
[
1.5695097355808336,
4.439243908670053,
2.718470604999999
],
[
0,
0,
5.436941209999999
]
] |
[
63,
63,
48,
32
] |
[
1,
1,
1
] | -0.492252
| 0
| 0.026026
| 225
| 225
|
[
"Cd",
"Eu",
"Ge"
] |
mp-989646
|
mp-989646
|
LaWN3
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88798800
_cell_length_b 5.86834800
_cell_length_c 8.03688932
_cell_angle_alpha 70.69538916
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La2 W2 N6'
_cell_volume 173.06009335
_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 0.25000000 0.24365100 0.81403100 1
La La1 1 0.75000000 0.75634900 0.18596900 1
W W2 1 0.25000000 0.14279400 0.33141600 1
W W3 1 0.75000000 0.85720600 0.66858400 1
N N4 1 0.25000000 0.04138600 0.13355600 1
N N5 1 0.75000000 0.95861400 0.86644400 1
N N6 1 0.25000000 0.97497900 0.60938500 1
N N7 1 0.75000000 0.02502100 0.39061500 1
N N8 1 0.25000000 0.46920700 0.26097000 1
N N9 1 0.75000000 0.53079300 0.73903000 1
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86834800
_cell_length_b 3.88798800
_cell_length_c 8.03688932
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.30461084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La2 W2 N6'
_cell_volume 173.06009332
_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 0.24365100 0.25000000 0.18596900 1.0
La La1 1 0.75634900 0.75000000 0.81403100 1.0
W W2 1 0.14279400 0.25000000 0.66858400 1.0
W W3 1 0.85720600 0.75000000 0.33141600 1.0
N N4 1 0.04138600 0.25000000 0.86644400 1.0
N N5 1 0.95861400 0.75000000 0.13355600 1.0
N N6 1 0.97497900 0.25000000 0.39061500 1.0
N N7 1 0.02502100 0.75000000 0.60938500 1.0
N N8 1 0.46920700 0.25000000 0.73903000 1.0
N N9 1 0.53079300 0.75000000 0.26097000 1.0
|
[
[
2.9159909999999996,
4.1889605203486315,
5.074945482884797
],
[
0.9719969999999999,
1.3494358024449886,
1.0219246565991682
],
[
2.9159909999999996,
4.747546558276628,
1.0005576292236917
],
[
0.971997,
0.7908497645169921,
5.096312510260273
],
[
2.9159909999999996,
5.309184252578483,
-0.786354756689278
],
[
0.971997,
0.22921207021513756,
6.883224896173244
],
[
2.915991,
0.13857621439261894,
4.849018578352508
],
[
0.9719969999999997,
5.399820108401001,
1.2478515611314567
],
[
2.915991,
2.9397419993645943,
1.0676384049567522
],
[
0.9719969999999999,
2.598654323429027,
5.029231734527213
]
] |
[
[
3.887988,
0,
2.38070602966166e-16
],
[
-3.391289664559339e-16,
5.53839632279362,
-1.940019180516035
],
[
0,
0,
8.03688932
]
] |
[
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.206289
| 1.7118
| 0.016087
| 11
| 11
|
[
"La",
"N",
"W"
] |
mp-1228798
|
mp-1228798
|
CsTaTe3
|
# generated using pymatgen
data_CsTaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40097900
_cell_length_b 8.31981992
_cell_length_c 8.31981992
_cell_angle_alpha 120.00012659
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaTe3
_chemical_formula_sum 'Cs2 Ta2 Te6'
_cell_volume 383.71107329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.24903300 0.66669200 0.33330800 1
Cs Cs1 1 0.74903300 0.33330800 0.66669200 1
Ta Ta2 1 0.52994000 0.00000200 0.99999800 1
Ta Ta3 1 0.02994000 0.99999800 0.00000200 1
Te Te4 1 0.75721100 0.83928400 0.67858500 1
Te Te5 1 0.75720500 0.83929700 0.16070300 1
Te Te6 1 0.75721100 0.32141500 0.16071600 1
Te Te7 1 0.25721100 0.16071600 0.32141500 1
Te Te8 1 0.25720500 0.16070300 0.83929700 1
Te Te9 1 0.25721100 0.67858500 0.83928400 1
|
# generated using pymatgen
data_CsTaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31981196
_cell_length_b 8.31981196
_cell_length_c 6.40097900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaTe3
_chemical_formula_sum 'Cs2 Ta2 Te6'
_cell_volume 383.71082865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.75096700 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25096700 1.0
Ta Ta2 1 0.00000000 0.00000000 0.47006000 1.0
Ta Ta3 1 0.00000000 0.00000000 0.97006000 1.0
Te Te4 1 0.16070750 0.32141500 0.24278900 1.0
Te Te5 1 0.67858500 0.83929250 0.24278900 1.0
Te Te6 1 0.16070750 0.83929250 0.24278900 1.0
Te Te7 1 0.83929250 0.67858500 0.74278900 1.0
Te Te8 1 0.32141500 0.16070750 0.74278900 1.0
Te Te9 1 0.83929250 0.16070750 0.74278900 1.0
|
[
[
1.594055003307,
2.4017220715526655,
4.159915266397672
],
[
4.794544503306999,
4.803444143105332,
0.000010612795341048793
],
[
3.3921348112599996,
7.2051518043255705,
4.159900919701415
],
[
0.19164531126000003,
0.00001441033242853843,
0.00002495949159795628
],
[
4.846891709569001,
4.8893177157736964,
4.159991480994909
],
[
4.846853303695,
1.1578918261941842,
2.0055325891677156
],
[
4.846891709569,
1.1579854933549747,
6.314271648013585
],
[
1.646402209569,
2.3158484988843004,
-0.0000656018018982786
],
[
1.6463638036949995,
6.047274388463814,
2.1543932900252964
],
[
1.6464022095689999,
6.0471807213030235,
-2.1543457688205723
]
] |
[
[
6.400979,
0,
3.919469221879713e-16
],
[
-4.4118918710527843e-16,
7.205166214657998,
-4.159894040806989
],
[
0,
0,
8.31981992
]
] |
[
55,
55,
73,
73,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.846694
| 0
| 0
| 186
| 186
|
[
"Cs",
"Ta",
"Te"
] |
mp-1223163
|
mp-1223163
|
La4ZnCu(RhO6)2
|
# generated using pymatgen
data_La4ZnCu(RhO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59626900
_cell_length_b 5.68506730
_cell_length_c 7.94369442
_cell_angle_alpha 90.25163288
_cell_angle_beta 90.03850159
_cell_angle_gamma 90.05157064
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4ZnCu(RhO6)2
_chemical_formula_sum 'La4 Zn1 Cu1 Rh2 O12'
_cell_volume 252.72735859
_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 0.00965100 0.44933800 0.24915700 1
La La1 1 0.49098500 0.95005400 0.24828600 1
La La2 1 0.99034900 0.55066200 0.75084300 1
La La3 1 0.50901500 0.04994600 0.75171400 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.91126500 0.02319100 0.24771200 1
O O9 1 0.58887100 0.52331200 0.25113400 1
O O10 1 0.08873500 0.97680900 0.75228800 1
O O11 1 0.41112900 0.47668800 0.74886600 1
O O12 1 0.19909600 0.70681200 0.04673800 1
O O13 1 0.30396100 0.20833600 0.45355300 1
O O14 1 0.79318600 0.30105900 0.54636600 1
O O15 1 0.70402900 0.79874200 0.95331300 1
O O16 1 0.80090400 0.29318800 0.95326200 1
O O17 1 0.69603900 0.79166400 0.54644700 1
O O18 1 0.20681400 0.69894000 0.45363400 1
O O19 1 0.29597100 0.20125800 0.04668700 1
|
# generated using pymatgen
data_La4ZnCu(RhO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59626900
_cell_length_b 5.68506730
_cell_length_c 7.94369442
_cell_angle_alpha 90.25163288
_cell_angle_beta 90.03850159
_cell_angle_gamma 90.05157064
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4ZnCu(RhO6)2
_chemical_formula_sum 'La4 Zn1 Cu1 Rh2 O12'
_cell_volume 252.72735834
_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 0.00965100 0.44933800 0.24915700 1.0
La La1 1 0.49098500 0.95005400 0.24828600 1.0
La La2 1 0.99034900 0.55066200 0.75084300 1.0
La La3 1 0.50901500 0.04994600 0.75171400 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.91126500 0.02319100 0.24771200 1.0
O O9 1 0.58887100 0.52331200 0.25113400 1.0
O O10 1 0.08873500 0.97680900 0.75228800 1.0
O O11 1 0.41112900 0.47668800 0.74886600 1.0
O O12 1 0.19909600 0.70681200 0.04673800 1.0
O O13 1 0.30396100 0.20833600 0.45355300 1.0
O O14 1 0.79318600 0.30105900 0.54636600 1.0
O O15 1 0.70402900 0.79874200 0.95331300 1.0
O O16 1 0.80090400 0.29318800 0.95326200 1.0
O O17 1 0.69603900 0.79166400 0.54644700 1.0
O O18 1 0.20681400 0.69894100 0.45363400 1.0
O O19 1 0.29597100 0.20125800 0.04668700 1.0
|
[
[
5.544564958652194,
2.5544910930314177,
5.971962012456249
],
[
2.8534615893813284,
5.401066637806886,
5.99319280359124
],
[
0.05683655706442593,
3.1305190619775463,
1.9929395545780735
],
[
2.7479399263352913,
0.2839435172020777,
1.9717087634430817
],
[
0,
0,
3.97184721
],
[
2.80070075785831,
2.842505077504482,
0.010603573517160713
],
[
2.80070075785831,
2.842505077504482,
3.9824507835171605
],
[
0,
0,
0
],
[
0.49670387507111263,
0.1318410705048129,
5.976191319466358
],
[
2.303474526510674,
2.975034034238051,
5.960282492959566
],
[
5.104697640645507,
5.553169084504152,
1.988710247567964
],
[
3.2979269892059446,
2.709976120770913,
2.0046190740747565
],
[
4.485701831987979,
4.018233397682196,
7.587057655918216
],
[
3.8962901500649516,
1.1843922756539476,
4.343392151819476
],
[
1.158932086095166,
1.7115234722568438,
3.610268892659141
],
[
1.6604335233265648,
4.54085638123217,
0.3896970099006201
],
[
1.115699683728642,
1.6667767573267682,
0.3778439111161052
],
[
1.7051113656516694,
4.5006178793550164,
3.6215094152148457
],
[
4.442469424487675,
3.9734809977419654,
4.354632649407455
],
[
3.9409679923900547,
1.144153773776794,
7.575204557133701
]
] |
[
[
5.5962677364843225,
0,
-0.0037605778328342237
],
[
0.00513377923229732,
5.685010155008964,
0.02496772486715565
],
[
0,
0,
7.94369442
]
] |
[
57,
57,
57,
57,
30,
29,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.575613
| 0
| 0.007483
| 2
| 2
|
[
"Cu",
"La",
"O",
"Rh",
"Zn"
] |
mp-1207556
|
mp-1207556
|
YbGa2Cu3
|
# generated using pymatgen
data_YbGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23288222
_cell_length_b 5.23288222
_cell_length_c 4.03764100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Cu3
_chemical_formula_sum 'Yb1 Ga2 Cu3'
_cell_volume 95.75032152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.33333300 0.66666700 0.00000000 1
Ga Ga2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23288222
_cell_length_b 5.23288222
_cell_length_c 4.03764100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Cu3
_chemical_formula_sum 'Yb1 Ga2 Cu3'
_cell_volume 95.75032423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.00000000 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 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.037641000000001,
3.021205874025624,
1.4606207404803805e-7
],
[
4.037641000000001,
1.510602937012812,
2.6164411830310366
],
[
2.018820500000001,
2.2659044055192177,
1.3082206645465553
],
[
2.0188205,
1.333072512847117e-17,
2.61644111
],
[
2.018820500000001,
2.2659044055192177,
3.9246617745465553
]
] |
[
[
4.037641,
0,
2.472342063378059e-16
],
[
1.7350341363463108e-15,
4.531808811038435,
-2.616440890906888
],
[
0,
0,
5.23288222
]
] |
[
70,
31,
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.316459
| 0
| 0.006041
| 191
| 191
|
[
"Cu",
"Ga",
"Yb"
] |
mp-18914
|
mp-18914
|
K2MoO4
|
# generated using pymatgen
data_K2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00883594
_cell_length_b 7.00883594
_cell_length_c 7.67005954
_cell_angle_alpha 66.99843134
_cell_angle_beta 66.99843134
_cell_angle_gamma 52.77417278
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MoO4
_chemical_formula_sum 'K4 Mo2 O8'
_cell_volume 269.96851887
_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 0.50960300 0.50960300 0.76519900 1
K K1 1 0.49039700 0.49039700 0.23480100 1
K K2 1 0.15671400 0.15671400 0.25091300 1
K K3 1 0.84328600 0.84328600 0.74908700 1
Mo Mo4 1 0.17614100 0.17614100 0.77238100 1
Mo Mo5 1 0.82385900 0.82385900 0.22761900 1
O O6 1 0.37900000 0.90668600 0.92221100 1
O O7 1 0.09331400 0.62100000 0.07778900 1
O O8 1 0.62100000 0.09331400 0.07778900 1
O O9 1 0.90668600 0.37900000 0.92221100 1
O O10 1 0.91092200 0.91092200 0.36232300 1
O O11 1 0.08907800 0.08907800 0.63767700 1
O O12 1 0.33294700 0.33294700 0.61631300 1
O O13 1 0.66705300 0.66705300 0.38368700 1
|
# generated using pymatgen
data_K2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55719800
_cell_length_b 6.22992000
_cell_length_c 7.67005954
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.86190074
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MoO4
_chemical_formula_sum 'K8 Mo4 O16'
_cell_volume 539.93703833
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.49039700 0.00000000 0.76519900 1.0
K K1 1 0.00960300 0.50000000 0.23480100 1.0
K K2 1 0.34328600 0.50000000 0.25091300 1.0
K K3 1 0.15671400 0.00000000 0.74908700 1.0
K K4 1 0.99039700 0.50000000 0.76519900 1.0
K K5 1 0.50960300 0.00000000 0.23480100 1.0
K K6 1 0.84328600 0.00000000 0.25091300 1.0
K K7 1 0.65671400 0.50000000 0.74908700 1.0
Mo Mo8 1 0.32385900 0.50000000 0.77238100 1.0
Mo Mo9 1 0.17614100 0.00000000 0.22761900 1.0
Mo Mo10 1 0.82385900 0.00000000 0.77238100 1.0
Mo Mo11 1 0.67614100 0.50000000 0.22761900 1.0
O O12 1 0.35715700 0.26384300 0.92221100 1.0
O O13 1 0.14284300 0.76384300 0.07778900 1.0
O O14 1 0.14284300 0.23615700 0.07778900 1.0
O O15 1 0.35715700 0.73615700 0.92221100 1.0
O O16 1 0.08907800 0.00000000 0.36232300 1.0
O O17 1 0.41092200 0.50000000 0.63767700 1.0
O O18 1 0.16705300 0.50000000 0.61631300 1.0
O O19 1 0.33294700 0.00000000 0.38368700 1.0
O O20 1 0.85715700 0.76384300 0.92221100 1.0
O O21 1 0.64284300 0.26384300 0.07778900 1.0
O O22 1 0.64284300 0.73615700 0.07778900 1.0
O O23 1 0.85715700 0.23615700 0.92221100 1.0
O O24 1 0.58907800 0.50000000 0.36232300 1.0
O O25 1 0.91092200 0.00000000 0.63767700 1.0
O O26 1 0.66705300 0.00000000 0.61631300 1.0
O O27 1 0.83294700 0.50000000 0.38368700 1.0
|
[
[
-1.3312551933459237e-15,
5.541275202407187,
3.182975254260287
],
[
3.1149600010726335,
0.10850977018357731,
1.748337274962554
],
[
3.1149600010726326,
3.878984168201587,
0.044170636676725245
],
[
2.8242748300368877e-16,
1.7708008043891799,
4.887141892546117
],
[
3.1149600010726326,
3.6594674228765456,
4.150272521238182
],
[
-4.790740239791852e-16,
1.9903175497142214,
0.7810400079846602
],
[
1.6437207831260123,
4.035720502911201,
5.117087946186666
],
[
4.758680784198647,
1.614064469679566,
-0.18577541696382302
],
[
1.4712392179466196,
1.614064469679566,
-0.18577541696382366
],
[
-1.6437207831260143,
4.035720502911199,
5.117087946186665
],
[
-2.795775108923122e-16,
1.0065430915768792,
2.2911147702594037
],
[
3.114960001072632,
4.643241881013886,
2.6401977589634376
],
[
3.1149600010726317,
1.8876270580524104,
3.8121255964933067
],
[
-1.085871121218489e-15,
3.762157914538355,
1.1191869327295354
]
] |
[
[
6.229920002145267,
0,
3.8147257947856367e-16
],
[
-3.114960001072635,
5.649784972590766,
-2.7387470107771583
],
[
0,
0,
7.67005954
]
] |
[
19,
19,
19,
19,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.210228
| 4.3678
| 0
| 12
| 12
|
[
"K",
"Mo",
"O"
] |
mp-562779
|
mp-562779
|
ErCoO3
|
# generated using pymatgen
data_ErCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12502200
_cell_length_b 5.48015200
_cell_length_c 7.36263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoO3
_chemical_formula_sum 'Er4 Co4 O12'
_cell_volume 206.78628330
_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 0.02179300 0.92374200 0.75000000 1
Er Er1 1 0.47820700 0.42374200 0.75000000 1
Er Er2 1 0.52179300 0.57625800 0.25000000 1
Er Er3 1 0.97820700 0.07625800 0.25000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.89384700 0.53162200 0.75000000 1
O O9 1 0.80999600 0.80307900 0.05247400 1
O O10 1 0.19000400 0.19692100 0.55247400 1
O O11 1 0.10615300 0.46837800 0.25000000 1
O O12 1 0.39384700 0.96837800 0.25000000 1
O O13 1 0.69000400 0.30307900 0.44752600 1
O O14 1 0.30999600 0.69692100 0.94752600 1
O O15 1 0.60615300 0.03162200 0.75000000 1
O O16 1 0.19000400 0.19692100 0.94752600 1
O O17 1 0.80999600 0.80307900 0.44752600 1
O O18 1 0.30999600 0.69692100 0.55247400 1
O O19 1 0.69000400 0.30307900 0.05247400 1
|
# generated using pymatgen
data_ErCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12502200
_cell_length_b 5.48015200
_cell_length_c 7.36263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoO3
_chemical_formula_sum 'Er4 Co4 O12'
_cell_volume 206.78628330
_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 0.02179300 0.92374200 0.75000000 1.0
Er Er1 1 0.47820700 0.42374200 0.75000000 1.0
Er Er2 1 0.52179300 0.57625800 0.25000000 1.0
Er Er3 1 0.97820700 0.07625800 0.25000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.50000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.89384700 0.53162200 0.75000000 1.0
O O9 1 0.80999600 0.80307900 0.05247400 1.0
O O10 1 0.19000400 0.19692100 0.55247400 1.0
O O11 1 0.10615300 0.46837800 0.25000000 1.0
O O12 1 0.39384700 0.96837800 0.25000000 1.0
O O13 1 0.69000400 0.30307900 0.44752600 1.0
O O14 1 0.30999600 0.69692100 0.94752600 1.0
O O15 1 0.60615300 0.03162200 0.75000000 1.0
O O16 1 0.19000400 0.19692100 0.94752600 1.0
O O17 1 0.80999600 0.80307900 0.44752600 1.0
O O18 1 0.30999600 0.69692100 0.55247400 1.0
O O19 1 0.69000400 0.30307900 0.05247400 1.0
|
[
[
0.11168960444599971,
5.062246568784,
5.5219777500000005
],
[
2.450821395554,
2.322170568784,
5.5219777500000005
],
[
2.674200604446,
3.1579814312160006,
1.8406592500000005
],
[
5.013332395554,
0.41790543121600005,
1.8406592500000003
],
[
2.562511,
0,
3.6813185
],
[
2.562511,
0,
1.5690854469649418e-16
],
[
-1.6778126514102415e-16,
2.740076,
3.6813185
],
[
-1.6778126514102415e-16,
2.740076,
1.6778126514102415e-16
],
[
4.580985539634,
2.9133693665440004,
5.5219777500000005
],
[
4.151247319912001,
4.400994988008001,
0.3863470139380005
],
[
0.9737746800879999,
1.0791570119920002,
4.0676655139380005
],
[
0.544036460366,
2.5667826334560004,
1.8406592500000003
],
[
2.0184745396339996,
5.306858633456,
1.8406592500000005
],
[
3.536285680088,
1.660918988008,
3.2949714860620003
],
[
1.588736319912,
3.8192330119920004,
6.9762899860620005
],
[
3.1065474603660004,
0.173293366544,
5.5219777500000005
],
[
0.9737746800879999,
1.0791570119920002,
6.9762899860620005
],
[
4.151247319912001,
4.400994988008001,
3.2949714860620003
],
[
1.588736319912,
3.8192330119920004,
4.0676655139380005
],
[
3.536285680088,
1.660918988008,
0.38634701393800036
]
] |
[
[
5.125022,
0,
3.1381708939298837e-16
],
[
-3.355625302820483e-16,
5.480152,
3.355625302820483e-16
],
[
0,
0,
7.362637
]
] |
[
68,
68,
68,
68,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.658147
| 1.4581
| 0
| 62
| 62
|
[
"Co",
"Er",
"O"
] |
mp-4886
|
mp-4886
|
NdCuO2
|
# generated using pymatgen
data_NdCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12237451
_cell_length_b 6.12237451
_cell_length_c 6.12237405
_cell_angle_alpha 35.74602278
_cell_angle_beta 35.74602278
_cell_angle_gamma 35.74602621
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuO2
_chemical_formula_sum 'Nd1 Cu1 O2'
_cell_volume 70.02049335
_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 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.89394600 0.89394600 0.89394600 1
O O3 1 0.10605400 0.10605400 0.10605400 1
|
# generated using pymatgen
data_NdCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75801576
_cell_length_b 3.75801576
_cell_length_c 17.17507393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuO2
_chemical_formula_sum 'Nd3 Cu3 O6'
_cell_volume 210.06148914
_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
Nd Nd0 1 0.33333333 0.66666667 0.16666667 1.0
Nd Nd1 1 1.00000000 1.00000000 0.50000000 1.0
Nd Nd2 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.66666667 0.33333333 0.22727933 1.0
O O7 1 0.00000000 0.00000000 0.10605400 1.0
O O8 1 0.33333333 0.66666667 0.56061267 1.0
O O9 1 0.66666667 0.33333333 0.43938733 1.0
O O10 1 0.00000000 0.00000000 0.89394600 1.0
O O11 1 0.33333333 0.66666667 0.77272067 1.0
|
[
[
2.5895057442375746,
1.5988172526297935,
4.214552927594213
],
[
0,
0,
0
],
[
4.629756604076406,
2.858512575438787,
4.0100004428170735
],
[
0.5492548843987435,
0.33912192982080025,
4.419105412371354
]
] |
[
[
3.5766503423891827,
0,
1.153365902594215
],
[
1.602361146085967,
3.197634505259587,
1.153365902594215
],
[
0,
0,
6.12237405
]
] |
[
60,
29,
8,
8
] |
[
1,
1,
1
] | -2.610791
| 2.6131
| 0
| 166
| 166
|
[
"Cu",
"Nd",
"O"
] |
mp-1206356
|
mp-1206356
|
Y2GaCo2
|
# generated using pymatgen
data_Y2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05303700
_cell_length_b 5.45152400
_cell_length_c 5.39362584
_cell_angle_alpha 120.35573605
_cell_angle_beta 112.06911712
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GaCo2
_chemical_formula_sum 'Y2 Ga1 Co2'
_cell_volume 92.57516275
_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 0.79341100 0.29341100 0.58682300 1
Y Y1 1 0.20658900 0.70658900 0.41317700 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.28608800 0.00000000 1
Co Co4 1 0.50000000 0.71391200 0.00000000 1
|
# generated using pymatgen
data_Y2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05303700
_cell_length_b 5.45152400
_cell_length_c 8.37965201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GaCo2
_chemical_formula_sum 'Y4 Ga2 Co4'
_cell_volume 185.15032567
_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 0.50000000 0.79341150 1.0
Y Y1 1 0.00000000 0.50000000 0.20658850 1.0
Y Y2 1 0.50000000 0.00000000 0.29341150 1.0
Y Y3 1 0.50000000 0.00000000 0.70658850 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.28608800 0.00000000 1.0
Co Co7 1 0.50000000 0.71391200 0.00000000 1.0
Co Co8 1 0.00000000 0.78608800 0.50000000 1.0
Co Co9 1 0.00000000 0.21391200 0.50000000 1.0
|
[
[
1.1036911472601894,
1.3407742727270446,
2.671347258134907
],
[
3.7693537370901526,
3.2288372030766737,
6.883707513677311
],
[
0,
0,
0
],
[
2.1975894896668313,
1.307311007889734,
5.366859658601657
],
[
2.6754553946835107,
3.262300467913984,
4.18819511321056
]
] |
[
[
3.75607644635556,
0,
1.522825877276187
],
[
1.1169684379947813,
4.569611475803718,
2.638603431767371
],
[
0,
0,
5.393625462768659
]
] |
[
39,
39,
31,
27,
27
] |
[
1,
1,
1
] | -0.401395
| 0
| 0
| 71
| 71
|
[
"Co",
"Ga",
"Y"
] |
mp-419
|
mp-419
|
YbB6
|
# generated using pymatgen
data_YbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12837100
_cell_length_b 4.12837100
_cell_length_c 4.12837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB6
_chemical_formula_sum 'Yb1 B6'
_cell_volume 70.36167280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.79855500 0.50000000 0.50000000 1
B B2 1 0.20144500 0.50000000 0.50000000 1
B B3 1 0.50000000 0.50000000 0.79855500 1
B B4 1 0.50000000 0.50000000 0.20144500 1
B B5 1 0.50000000 0.20144500 0.50000000 1
B B6 1 0.50000000 0.79855500 0.50000000 1
|
# generated using pymatgen
data_YbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12837100
_cell_length_b 4.12837100
_cell_length_c 4.12837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB6
_chemical_formula_sum 'Yb1 B6'
_cell_volume 70.36167280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.79855500 0.50000000 0.50000000 1.0
B B2 1 0.20144500 0.50000000 0.50000000 1.0
B B3 1 0.50000000 0.50000000 0.79855500 1.0
B B4 1 0.50000000 0.50000000 0.20144500 1.0
B B5 1 0.50000000 0.20144500 0.50000000 1.0
B B6 1 0.50000000 0.79855500 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.2967313039049997,
2.0641855,
2.0641855000000002
],
[
0.8316396960949999,
2.0641855,
2.0641855
],
[
2.0641855,
2.0641855,
3.296731303905
],
[
2.0641855,
2.0641855,
0.8316396960950002
],
[
2.0641855,
0.831639696095,
2.0641855
],
[
2.0641855,
3.2967313039049997,
2.0641855000000002
]
] |
[
[
4.128371,
0,
2.5278981654213787e-16
],
[
-2.5278981654213787e-16,
4.128371,
2.5278981654213787e-16
],
[
0,
0,
4.128371
]
] |
[
70,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.460376
| 0.1059
| 0
| 221
| 221
|
[
"Yb",
"B"
] |
mp-1205742
|
mp-1205742
|
Tl3CrF6
|
# generated using pymatgen
data_Tl3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46811079
_cell_length_b 6.46811079
_cell_length_c 6.46811079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3CrF6
_chemical_formula_sum 'Tl3 Cr1 F6'
_cell_volume 191.34510316
_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 0.25000000 0.25000000 0.25000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78615200 0.21384800 0.21384800 1
F F5 1 0.21384800 0.78615200 0.78615200 1
F F6 1 0.21384800 0.78615200 0.21384800 1
F F7 1 0.78615200 0.21384800 0.78615200 1
F F8 1 0.21384800 0.21384800 0.78615200 1
F F9 1 0.78615200 0.78615200 0.21384800 1
|
# generated using pymatgen
data_Tl3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14729000
_cell_length_b 9.14729000
_cell_length_c 9.14729000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3CrF6
_chemical_formula_sum 'Tl12 Cr4 F24'
_cell_volume 765.38041319
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl1 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl4 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl7 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl8 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl9 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21384800 0.00000000 1.0
F F17 1 0.00000000 0.78615200 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.71384800 1.0
F F19 1 0.00000000 0.50000000 0.28615200 1.0
F F20 1 0.71384800 0.50000000 0.00000000 1.0
F F21 1 0.78615200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71384800 0.50000000 1.0
F F23 1 0.00000000 0.28615200 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.21384800 1.0
F F25 1 0.00000000 0.00000000 0.78615200 1.0
F F26 1 0.71384800 0.00000000 0.50000000 1.0
F F27 1 0.78615200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21384800 0.50000000 1.0
F F29 1 0.50000000 0.78615200 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.21384800 1.0
F F31 1 0.50000000 0.50000000 0.78615200 1.0
F F32 1 0.21384800 0.50000000 0.50000000 1.0
F F33 1 0.28615200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71384800 0.00000000 1.0
F F35 1 0.50000000 0.28615200 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.71384800 1.0
F F37 1 0.50000000 0.00000000 0.28615200 1.0
F F38 1 0.21384800 0.00000000 0.00000000 1.0
F F39 1 0.28615200 0.50000000 0.00000000 1.0
|
[
[
5.601548258632234,
3.960892758822549,
9.702166185000001
],
[
1.8671827528774134,
1.3202975862741824,
3.2340553950000017
],
[
3.7343655057548233,
2.6405951725483656,
6.468110790000001
],
[
0,
0,
0
],
[
2.66576934755207,
4.151818352178486,
4.6172479512199205
],
[
4.802961663957578,
1.1293719929182462,
8.31897362878008
],
[
2.66576934755207,
4.151818352178486,
8.31897362878008
],
[
4.802961663957578,
1.1293719929182462,
4.6172479512199205
],
[
1.597173189349316,
1.1293719929182462,
6.468110790000001
],
[
5.871557822160331,
4.151818352178486,
6.468110790000002
]
] |
[
[
5.601548258632233,
0,
3.2340553950000004
],
[
1.8671827528774112,
5.281190345096732,
3.2340553950000004
],
[
0,
0,
6.468110789999999
]
] |
[
81,
81,
81,
24,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.451273
| 3.4202
| 0
| 225
| 225
|
[
"Cr",
"F",
"Tl"
] |
mp-19
|
mp-19
|
Te
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51237442
_cell_length_b 4.51237442
_cell_length_c 5.95989900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000615
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te3
_cell_volume 105.09444521
_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
Te Te0 1 0.26895000 0.00000000 0.33333300 1
Te Te1 1 0.00000000 0.26895000 0.66666700 1
Te Te2 1 0.73105000 0.73105000 0.00000000 1
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51237442
_cell_length_b 4.51237442
_cell_length_c 5.95989900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te3
_cell_volume 105.09445174
_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
Te Te0 1 0.26895000 0.00000000 0.33333333 1.0
Te Te1 1 0.00000000 0.26895000 0.66666667 1.0
Te Te2 1 0.73105000 0.73105000 0.00000000 1.0
|
[
[
1.649385506548195,
2.8568198526918938,
3.9732660000000015
],
[
-0.6068014937229158,
1.0510111475022021,
1.9866330000000003
],
[
1.2136029874458305,
1.2518423180384953e-16,
3.4378574658380747e-16
]
] |
[
[
4.5123740005422235,
0,
1.2782515210403696e-15
],
[
-2.256187000271113,
3.9078310001940957,
2.763032445003698e-16
],
[
0,
0,
5.959899
]
] |
[
52,
52,
52
] |
[
1,
1,
1
] | 0
| 0.5752
| 0
| 152
| 152
|
[
"Te"
] |
mvc-8385
|
mvc-8385
|
CaCu3(MoO3)4
|
# generated using pymatgen
data_CaCu3(MoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64394174
_cell_length_b 6.64823934
_cell_length_c 6.67614229
_cell_angle_alpha 109.56256668
_cell_angle_beta 109.53785085
_cell_angle_gamma 109.39010147
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu3(MoO3)4
_chemical_formula_sum 'Ca1 Cu3 Mo4 O12'
_cell_volume 226.78935771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000100 1
Cu Cu1 1 0.49999900 0.50000000 0.00000000 1
Cu Cu2 1 0.99999900 0.50000100 0.49999900 1
Cu Cu3 1 0.50000000 0.00000100 0.50000000 1
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1
Mo Mo5 1 0.00000000 0.50000000 0.00000000 1
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.82401300 0.29958500 0.13372800 1
O O9 1 0.17598800 0.70041500 0.86627200 1
O O10 1 0.82957100 0.69610200 0.52512200 1
O O11 1 0.29935600 0.47508100 0.16591100 1
O O12 1 0.47700000 0.17675700 0.31046200 1
O O13 1 0.13359000 0.82961000 0.30377500 1
O O14 1 0.69545200 0.86617700 0.17072200 1
O O15 1 0.52300000 0.82324300 0.68953800 1
O O16 1 0.17042900 0.30389700 0.47487800 1
O O17 1 0.70064400 0.52491800 0.83408900 1
O O18 1 0.86640900 0.17039000 0.69622500 1
O O19 1 0.30454800 0.13382300 0.82927800 1
|
# generated using pymatgen
data_CaCu3(MoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68339811
_cell_length_b 7.68339811
_cell_length_c 7.68339811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu3(MoO3)4
_chemical_formula_sum 'Ca2 Cu6 Mo8 O24'
_cell_volume 453.58638422
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo8 1 0.75000000 0.25000000 0.75000000 1.0
Mo Mo9 1 0.75000000 0.25000000 0.25000000 1.0
Mo Mo10 1 0.75000000 0.75000000 0.75000000 1.0
Mo Mo11 1 0.25000000 0.25000000 0.75000000 1.0
Mo Mo12 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo13 1 0.25000000 0.75000000 0.75000000 1.0
Mo Mo14 1 0.25000000 0.25000000 0.25000000 1.0
Mo Mo15 1 0.75000000 0.75000000 0.25000000 1.0
O O16 1 0.82907750 0.00000000 0.30464950 1.0
O O17 1 0.67092250 0.50000000 0.19535050 1.0
O O18 1 0.82907750 0.00000000 0.69535050 1.0
O O19 1 0.50000000 0.80464950 0.67092250 1.0
O O20 1 0.30464950 0.17092250 0.00000000 1.0
O O21 1 0.80464950 0.32907750 0.50000000 1.0
O O22 1 0.50000000 0.19535050 0.67092250 1.0
O O23 1 0.19535050 0.32907750 0.50000000 1.0
O O24 1 0.67092250 0.50000000 0.80464950 1.0
O O25 1 0.00000000 0.69535050 0.82907750 1.0
O O26 1 0.69535050 0.17092250 0.00000000 1.0
O O27 1 0.00000000 0.30464950 0.82907750 1.0
O O28 1 0.32907750 0.50000000 0.80464950 1.0
O O29 1 0.17092250 0.00000000 0.69535050 1.0
O O30 1 0.32907750 0.50000000 0.19535050 1.0
O O31 1 0.00000000 0.30464950 0.17092250 1.0
O O32 1 0.80464950 0.67092250 0.50000000 1.0
O O33 1 0.30464950 0.82907750 0.00000000 1.0
O O34 1 0.00000000 0.69535050 0.17092250 1.0
O O35 1 0.69535050 0.82907750 0.00000000 1.0
O O36 1 0.17092250 0.00000000 0.30464950 1.0
O O37 1 0.50000000 0.19535050 0.32907750 1.0
O O38 1 0.19535050 0.67092250 0.50000000 1.0
O O39 1 0.50000000 0.80464950 0.32907750 1.0
|
[
[
3.153728451280887,
5.443135374887125,
2.235410673870259
],
[
0.020176560411511515,
5.443140818027942,
0.014183707820402942
],
[
1.5768626891402961,
2.721575852154789,
-2.206402125929641
],
[
4.710414580009672,
2.7215704090139714,
0.014824840120215378
],
[
1.5768658025062463,
2.7215704090139714,
1.1177064546415845
],
[
3.153731605012493,
5.443140818027942,
-1.088706760716832
],
[
4.710414580009672,
2.7215704090139714,
3.3389378618808756
],
[
0.02018282750906586,
5.443140818027943,
3.338301172043878
],
[
1.6290616875243902,
4.715240482714702,
-2.3318629521786134
],
[
1.5246761845856571,
0.7279003353132399,
4.5672736556852565
],
[
0.4295425879228586,
2.5848278253834733,
-0.582909939944658
],
[
-1.7605114586369568,
4.540063881768108,
-0.07978974007494292
],
[
-1.1030742378114804,
3.7532524333813515,
3.8701461105093795
],
[
3.0329283490731873,
3.789650716031504,
0.1288871655786665
],
[
0.7066882117593224,
4.513876931292576,
1.6358562426822036
],
[
4.256805842823972,
1.6898883846465913,
-1.6347332012262112
],
[
2.7241890170896332,
2.8583129926444686,
2.818316200988487
],
[
4.914243063649449,
0.9030769362598342,
2.315196001118771
],
[
0.1207969888417485,
1.6534901019964383,
2.1065279494810274
],
[
2.4470433932531694,
0.9292638867353666,
0.5995566666009647
]
] |
[
[
6.267097555006853,
0,
-2.2057765255214186
],
[
-3.11336594999436,
5.443140818027943,
-2.2070499051954133
],
[
0,
0,
6.648239340000001
]
] |
[
20,
29,
29,
29,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.833024
| 0.1606
| 0.059493
| 204
| 204
|
[
"Ca",
"Cu",
"Mo",
"O"
] |
mp-1183618
|
mp-1183618
|
CaGdCd2
|
# generated using pymatgen
data_CaGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38717362
_cell_length_b 5.38717362
_cell_length_c 5.38717362
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGdCd2
_chemical_formula_sum 'Ca1 Gd1 Cd2'
_cell_volume 110.55233503
_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
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61861400
_cell_length_b 7.61861400
_cell_length_c 7.61861400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGdCd2
_chemical_formula_sum 'Ca4 Gd4 Cd8'
_cell_volume 442.20933949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.1102861396782506,
2.19930442079702,
5.38717362
],
[
0,
0,
0
],
[
1.555143069839125,
1.0996522103985094,
2.69358681
],
[
4.665429209517376,
3.298956631195531,
8.08076043
]
] |
[
[
4.665429209517376,
0,
2.6935868100000007
],
[
1.5551430698391255,
4.398608841594041,
2.6935868100000007
],
[
0,
0,
5.3871736199999996
]
] |
[
20,
64,
48,
48
] |
[
1,
1,
1
] | -0.34596
| 0
| 0.003637
| 225
| 225
|
[
"Ca",
"Cd",
"Gd"
] |
mp-1219964
|
mp-1219964
|
Pr2MgNi9
|
# generated using pymatgen
data_Pr2MgNi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99245984
_cell_length_b 4.99245900
_cell_length_c 8.55407897
_cell_angle_alpha 90.00000000
_cell_angle_beta 73.03320206
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgNi9
_chemical_formula_sum 'Pr2 Mg1 Ni9'
_cell_volume 173.84481440
_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 0.99103200 0.99551600 0.01345200 1
Pr Pr1 1 0.28622100 0.14311100 0.57066800 1
Mg Mg2 1 0.72227800 0.86113900 0.41658300 1
Ni Ni3 1 0.66411100 0.58291000 0.75297900 1
Ni Ni4 1 0.16581900 0.58291000 0.75297900 1
Ni Ni5 1 0.66411100 0.08120100 0.75297900 1
Ni Ni6 1 0.33373300 0.41762000 0.24864600 1
Ni Ni7 1 0.83524100 0.41762000 0.24864600 1
Ni Ni8 1 0.33373300 0.91611300 0.24864600 1
Ni Ni9 1 0.00200100 0.50100100 0.49699800 1
Ni Ni10 1 0.66668600 0.33334300 0.99997100 1
Ni Ni11 1 0.33503300 0.66751600 0.99745100 1
|
# generated using pymatgen
data_Pr2MgNi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99245942
_cell_length_b 4.99245942
_cell_length_c 24.16146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgNi9
_chemical_formula_sum 'Pr6 Mg3 Ni27'
_cell_volume 521.53444906
_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
Pr Pr0 1 0.00000000 0.00000000 0.00448400 1.0
Pr Pr1 1 0.66666667 0.33333333 0.19022267 1.0
Pr Pr2 1 0.66666667 0.33333333 0.33781733 1.0
Pr Pr3 1 0.33333333 0.66666667 0.52355600 1.0
Pr Pr4 1 0.33333333 0.66666667 0.67115067 1.0
Pr Pr5 1 0.00000000 0.00000000 0.85688933 1.0
Mg Mg6 1 0.00000000 0.00000000 0.13886100 1.0
Mg Mg7 1 0.66666667 0.33333333 0.47219433 1.0
Mg Mg8 1 0.33333333 0.66666667 0.80552767 1.0
Ni Ni9 1 0.16609700 0.83390300 0.25099300 1.0
Ni Ni10 1 0.66780600 0.83390300 0.25099300 1.0
Ni Ni11 1 0.16609700 0.33219400 0.25099300 1.0
Ni Ni12 1 0.49949750 0.50050250 0.08288200 1.0
Ni Ni13 1 0.00100500 0.50050250 0.08288200 1.0
Ni Ni14 1 0.49949750 0.99899500 0.08288200 1.0
Ni Ni15 1 0.33333333 0.66666667 0.16566600 1.0
Ni Ni16 1 0.33333333 0.66666667 0.33332367 1.0
Ni Ni17 1 0.00000000 0.00000000 0.33248367 1.0
Ni Ni18 1 0.83276367 0.16723633 0.58432633 1.0
Ni Ni19 1 0.33447267 0.16723633 0.58432633 1.0
Ni Ni20 1 0.83276367 0.66552733 0.58432633 1.0
Ni Ni21 1 0.16616417 0.83383583 0.41621533 1.0
Ni Ni22 1 0.66767167 0.83383583 0.41621533 1.0
Ni Ni23 1 0.16616417 0.33232833 0.41621533 1.0
Ni Ni24 1 0.00000000 0.00000000 0.49899933 1.0
Ni Ni25 1 0.00000000 0.00000000 0.66665700 1.0
Ni Ni26 1 0.66666667 0.33333333 0.66581700 1.0
Ni Ni27 1 0.49943033 0.50056967 0.91765967 1.0
Ni Ni28 1 0.00113933 0.50056967 0.91765967 1.0
Ni Ni29 1 0.49943033 0.99886067 0.91765967 1.0
Ni Ni30 1 0.83283083 0.16716917 0.74954867 1.0
Ni Ni31 1 0.33433833 0.16716917 0.74954867 1.0
Ni Ni32 1 0.83283083 0.66566167 0.74954867 1.0
Ni Ni33 1 0.66666667 0.33333333 0.83233267 1.0
Ni Ni34 1 0.66666667 0.33333333 0.99999033 1.0
Ni Ni35 1 0.33333333 0.66666667 0.99915033 1.0
|
[
[
0.03112116264573642,
0.019083866895061564,
8.45207486325472
],
[
5.947232749263753,
3.646916749266141,
6.169322358558432
],
[
0.9637635517728934,
0.5909912669302311,
5.395204691062392
],
[
3.9811768457402144,
3.9104009409713982,
4.0592765992862345
],
[
2.894811649702559,
1.7751358445870116,
3.328344683525823
],
[
5.290549034199722,
1.775131588595286,
4.059276599286235
],
[
2.962599630211533,
0.3570223778380992,
7.397817251325391
],
[
4.042001113351533,
2.47860020483477,
8.124063818155577
],
[
1.6616206357311771,
2.4786044608264945,
7.397817251325391
],
[
3.463300345320234,
2.1237398707929893,
5.756690704140061
],
[
4.626994148934997,
2.8373278166907,
1.9427642085162158
],
[
2.307600118588142,
1.4150448967151612,
0.9905861949578199
]
] |
[
[
4.775157610947331,
0,
1.4568871051695647
],
[
2.165333612455164,
4.255991725036051,
1.4568871051695647
],
[
0,
0,
8.55407897
]
] |
[
59,
59,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.280409
| 0
| 0.005747
| 160
| 160
|
[
"Mg",
"Ni",
"Pr"
] |
mp-997003
|
mp-997003
|
LaAuO2
|
# generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90178035
_cell_length_b 3.90178035
_cell_length_c 12.05248300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000587
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAuO2
_chemical_formula_sum 'La2 Au2 O4'
_cell_volume 158.90324540
_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 0.00000000 0.00000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
Au Au2 1 0.66666700 0.33333300 0.75000000 1
Au Au3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.66666700 0.33333300 0.58123500 1
O O5 1 0.33333300 0.66666700 0.08123500 1
O O6 1 0.33333300 0.66666700 0.41876500 1
O O7 1 0.66666700 0.33333300 0.91876500 1
|
# generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90178035
_cell_length_b 3.90178035
_cell_length_c 12.05248300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAuO2
_chemical_formula_sum 'La2 Au2 O4'
_cell_volume 158.90325510
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666667 0.33333333 0.75000000 1.0
Au Au3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.66666667 0.33333333 0.58123500 1.0
O O5 1 0.33333333 0.66666667 0.08123500 1.0
O O6 1 0.33333333 0.66666667 0.41876500 1.0
O O7 1 0.66666667 0.33333333 0.91876500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
6.0262415
],
[
-1.8174350207297276e-18,
2.252694002014727,
3.0131207500000006
],
[
1.9508900019072302,
1.1263470010073635,
9.039362250000002
],
[
-1.8174350207297276e-18,
2.252694002014727,
5.047158043495001
],
[
1.9508900019072302,
1.1263470010073635,
11.073399543495002
],
[
1.9508900019072302,
1.1263470010073635,
7.005324956505
],
[
-1.8174350207297276e-18,
2.252694002014727,
0.9790834565049986
]
] |
[
[
3.90178000381446,
0,
1.1052843190837951e-15
],
[
-1.950890001907229,
3.3790410030220905,
2.38915140830177e-16
],
[
0,
0,
12.052483
]
] |
[
57,
57,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.563249
| 2.8968
| 0.019583
| 194
| 194
|
[
"Au",
"La",
"O"
] |
mp-1211662
|
mp-1211662
|
K3TbF6
|
# generated using pymatgen
data_K3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64779100
_cell_length_b 6.43453400
_cell_length_c 11.15111530
_cell_angle_alpha 55.19331574
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TbF6
_chemical_formula_sum 'K6 Tb2 F12'
_cell_volume 391.65134705
_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 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
K K2 1 0.04882300 0.73329200 0.75386800 1
K K3 1 0.95117700 0.26670800 0.24613200 1
K K4 1 0.54882300 0.26670800 0.74613200 1
K K5 1 0.45117700 0.73329200 0.25386800 1
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.77465300 0.76504900 0.56759500 1
F F9 1 0.22534700 0.23495100 0.43240500 1
F F10 1 0.27465300 0.23495100 0.93240500 1
F F11 1 0.72534700 0.76504900 0.06759500 1
F F12 1 0.44469700 0.88555200 0.72537200 1
F F13 1 0.55530300 0.11444800 0.27462800 1
F F14 1 0.94469700 0.11444800 0.77462800 1
F F15 1 0.05530300 0.88555200 0.22537200 1
F F16 1 0.32597800 0.66781200 0.55067600 1
F F17 1 0.67402200 0.33218800 0.44932400 1
F F18 1 0.82597800 0.33218800 0.94932400 1
F F19 1 0.17402200 0.66781200 0.05067600 1
|
# generated using pymatgen
data_K3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43453400
_cell_length_b 6.64779100
_cell_length_c 11.15111530
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80668426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TbF6
_chemical_formula_sum 'K6 Tb2 F12'
_cell_volume 391.65134694
_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 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
K K2 1 0.26670800 0.95117700 0.75386800 1.0
K K3 1 0.73329200 0.04882300 0.24613200 1.0
K K4 1 0.73329200 0.45117700 0.74613200 1.0
K K5 1 0.26670800 0.54882300 0.25386800 1.0
Tb Tb6 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.23495100 0.22534700 0.56759500 1.0
F F9 1 0.76504900 0.77465300 0.43240500 1.0
F F10 1 0.76504900 0.72534700 0.93240500 1.0
F F11 1 0.23495100 0.27465300 0.06759500 1.0
F F12 1 0.11444800 0.55530300 0.72537200 1.0
F F13 1 0.88555200 0.44469700 0.27462800 1.0
F F14 1 0.88555200 0.05530300 0.77462800 1.0
F F15 1 0.11444800 0.94469700 0.22537200 1.0
F F16 1 0.33218800 0.67402200 0.55067600 1.0
F F17 1 0.66781200 0.32597800 0.44932400 1.0
F F18 1 0.66781200 0.17402200 0.94932400 1.0
F F19 1 0.33218800 0.82597800 0.05067600 1.0
|
[
[
3.2171746559233934,
3.3238955,
0.02437586046064736
],
[
-1.0129642996437615e-48,
1.6542962433724186e-32,
4.578124902926397
],
[
3.134557610759281,
0.324565099993,
2.2773959655781764
],
[
3.2997917010875053,
6.323225900007,
6.92760556119591
],
[
0.08261704516411228,
3.6484605999929998,
2.3251047978088666
],
[
6.351732266682674,
2.999330400007,
6.879896728965221
],
[
3.2171746559233934,
3.3238955,
4.602500763387044
],
[
0,
0,
0
],
[
2.1403476924899616,
5.149731241523,
3.9754251647539207
],
[
4.294001619356824,
1.498059758477,
5.229576362020168
],
[
1.076826963433431,
1.8258357415229998,
0.6270755986331235
],
[
5.357522348413355,
4.821955258477,
8.577925928140964
],
[
3.930898418990688,
2.956252714327,
2.5443461680338615
],
[
2.5034508928560997,
3.691538285673,
6.660655358740226
],
[
5.720625548779494,
6.280148214327,
2.1069063162744768
],
[
0.7137237630672931,
0.36764278567299996,
7.098095210499611
],
[
1.4058281124467806,
2.1670336145980005,
4.124774453765652
],
[
5.028521199400006,
4.480757385402,
5.080227073008435
],
[
1.811346543476612,
5.490929114598,
0.4777263096213934
],
[
4.623002768370174,
1.156861885402,
8.727275217152696
]
] |
[
[
6.434349311846787,
0,
0.048751720921294185
],
[
-4.070597984775291e-16,
6.647791,
4.070597984775291e-16
],
[
0,
0,
9.156249805852793
]
] |
[
19,
19,
19,
19,
19,
19,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.599355
| 6.6915
| 0.002643
| 14
| 14
|
[
"F",
"K",
"Tb"
] |
mp-607111
|
mp-607111
|
AlPt3
|
# generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51826400
_cell_length_b 5.51826400
_cell_length_c 7.94835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al4 Pt12'
_cell_volume 242.03721597
_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
Al Al0 1 0.50000000 0.00000000 0.24206600 1
Al Al1 1 0.00000000 0.50000000 0.24206600 1
Al Al2 1 0.50000000 0.00000000 0.75793400 1
Al Al3 1 0.00000000 0.50000000 0.75793400 1
Pt Pt4 1 0.27816200 0.22183800 0.00000000 1
Pt Pt5 1 0.77816200 0.27816200 0.00000000 1
Pt Pt6 1 0.22183800 0.72183800 0.00000000 1
Pt Pt7 1 0.72183800 0.77816200 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.25215800 1
Pt Pt9 1 0.50000000 0.50000000 0.25215800 1
Pt Pt10 1 0.69628700 0.19628700 0.50000000 1
Pt Pt11 1 0.19628700 0.30371300 0.50000000 1
Pt Pt12 1 0.80371300 0.69628700 0.50000000 1
Pt Pt13 1 0.30371300 0.80371300 0.50000000 1
Pt Pt14 1 0.00000000 0.00000000 0.74784200 1
Pt Pt15 1 0.50000000 0.50000000 0.74784200 1
|
# generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51826400
_cell_length_b 5.51826400
_cell_length_c 7.94835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al4 Pt12'
_cell_volume 242.03721597
_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
Al Al0 1 0.50000000 0.00000000 0.24206600 1.0
Al Al1 1 0.00000000 0.50000000 0.24206600 1.0
Al Al2 1 0.50000000 0.00000000 0.75793400 1.0
Al Al3 1 0.00000000 0.50000000 0.75793400 1.0
Pt Pt4 1 0.27816200 0.22183800 0.00000000 1.0
Pt Pt5 1 0.77816200 0.27816200 0.00000000 1.0
Pt Pt6 1 0.22183800 0.72183800 0.00000000 1.0
Pt Pt7 1 0.72183800 0.77816200 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.25215800 1.0
Pt Pt9 1 0.50000000 0.50000000 0.25215800 1.0
Pt Pt10 1 0.69628700 0.19628700 0.50000000 1.0
Pt Pt11 1 0.19628700 0.30371300 0.50000000 1.0
Pt Pt12 1 0.80371300 0.69628700 0.50000000 1.0
Pt Pt13 1 0.30371300 0.80371300 0.50000000 1.0
Pt Pt14 1 0.00000000 0.00000000 0.74784200 1.0
Pt Pt15 1 0.50000000 0.50000000 0.74784200 1.0
|
[
[
2.759132,
0,
1.9240262593640003
],
[
-1.6894810861125175e-16,
2.759132,
1.9240262593640003
],
[
2.759132,
0,
6.024327740636
],
[
-1.6894810861125175e-16,
2.759132,
6.024327740636
],
[
1.5349713507680003,
1.224160649232,
1.6894810861125175e-16
],
[
4.294103350768,
1.5349713507680003,
3.5692788376134377e-16
],
[
1.2241606492319999,
3.983292649232,
3.188645506836632e-16
],
[
3.9832926492319998,
4.294103350768,
5.068443258337553e-16
],
[
0,
0,
2.004241047932
],
[
2.759132,
2.759132,
2.0042410479320005
],
[
3.842295485768,
1.083163485768,
3.9741770000000005
],
[
1.083163485768,
1.6759685142320002,
3.974177
],
[
4.435100514232,
3.842295485768,
3.9741770000000005
],
[
1.675968514232,
4.435100514232,
3.9741770000000005
],
[
0,
0,
5.944112952068
],
[
2.759132,
2.759132,
5.944112952068
]
] |
[
[
5.518264,
0,
3.378962172225035e-16
],
[
-3.378962172225035e-16,
5.518264,
3.378962172225035e-16
],
[
0,
0,
7.948354
]
] |
[
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.692685
| 0
| 0
| 127
| 127
|
[
"Al",
"Pt"
] |
mp-1104614
|
mp-1104614
|
CaFeSeO
|
# generated using pymatgen
data_CaFeSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93730300
_cell_length_b 6.03420100
_cell_length_c 13.49444400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeSeO
_chemical_formula_sum 'Ca4 Fe4 Se4 O4'
_cell_volume 320.60744685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25111400 0.08157600 1
Ca Ca1 1 0.75000000 0.75111400 0.41842400 1
Ca Ca2 1 0.25000000 0.74888600 0.91842400 1
Ca Ca3 1 0.25000000 0.24888600 0.58157600 1
Fe Fe4 1 0.75000000 0.38764500 0.79441900 1
Fe Fe5 1 0.75000000 0.88764500 0.70558100 1
Fe Fe6 1 0.25000000 0.61235500 0.20558100 1
Fe Fe7 1 0.25000000 0.11235500 0.29441900 1
Se Se8 1 0.75000000 0.25770800 0.40558500 1
Se Se9 1 0.75000000 0.75770800 0.09441500 1
Se Se10 1 0.25000000 0.74229200 0.59441500 1
Se Se11 1 0.25000000 0.24229200 0.90558500 1
O O12 1 0.75000000 0.20726600 0.67258400 1
O O13 1 0.75000000 0.70726600 0.82741600 1
O O14 1 0.25000000 0.79273400 0.32741600 1
O O15 1 0.25000000 0.29273400 0.17258400 1
|
# generated using pymatgen
data_CaFeSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93730300
_cell_length_b 6.03420100
_cell_length_c 13.49444400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeSeO
_chemical_formula_sum 'Ca4 Fe4 Se4 O4'
_cell_volume 320.60744685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75111400 0.58157600 1.0
Ca Ca1 1 0.75000000 0.25111400 0.91842400 1.0
Ca Ca2 1 0.25000000 0.24888600 0.41842400 1.0
Ca Ca3 1 0.25000000 0.74888600 0.08157600 1.0
Fe Fe4 1 0.75000000 0.88764500 0.29441900 1.0
Fe Fe5 1 0.75000000 0.38764500 0.20558100 1.0
Fe Fe6 1 0.25000000 0.11235500 0.70558100 1.0
Fe Fe7 1 0.25000000 0.61235500 0.79441900 1.0
Se Se8 1 0.75000000 0.75770800 0.90558500 1.0
Se Se9 1 0.75000000 0.25770800 0.59441500 1.0
Se Se10 1 0.25000000 0.24229200 0.09441500 1.0
Se Se11 1 0.25000000 0.74229200 0.40558500 1.0
O O12 1 0.75000000 0.70726600 0.17258400 1.0
O O13 1 0.75000000 0.20726600 0.32741600 1.0
O O14 1 0.25000000 0.29273400 0.82741600 1.0
O O15 1 0.25000000 0.79273400 0.67258400 1.0
|
[
[
2.95297725,
1.5152723499140002,
1.1008227637440002
],
[
2.9529772499999996,
4.532372849914,
5.646399236256
],
[
0.9843257499999998,
4.518928650086001,
12.393621236256001
],
[
0.9843257499999999,
1.501828150086,
7.848044763743999
],
[
2.95297725,
2.3391278466450003,
10.720242708036
],
[
2.9529772499999996,
5.3562283466450005,
9.521423291964
],
[
0.9843257499999998,
3.695073153355,
2.7742012919640002
],
[
0.98432575,
0.677972653355,
3.9730207080359996
],
[
2.95297725,
1.555061871308,
5.47314406974
],
[
2.9529772499999996,
4.572162371308001,
1.2740779302600005
],
[
0.9843257499999998,
4.479139128692,
8.02129993026
],
[
0.9843257499999999,
1.4620386286920002,
12.220366069739999
],
[
2.95297725,
1.250684704466,
9.076147123296
],
[
2.9529772499999996,
4.267785204466,
11.165518876704
],
[
0.9843257499999997,
4.7835162955340005,
4.418296876704
],
[
0.9843257499999999,
1.766415795534,
2.328925123296
]
] |
[
[
3.937303,
0,
2.4109027581116357e-16
],
[
-3.694882470030879e-16,
6.034201,
3.694882470030879e-16
],
[
0,
0,
13.494444
]
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.8812
| 1.9166
| 0.025764
| 62
| 62
|
[
"Ca",
"Fe",
"O",
"Se"
] |
mp-1102787
|
mp-1102787
|
LuCoSi
|
# generated using pymatgen
data_LuCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10328100
_cell_length_b 6.69650300
_cell_length_c 6.95861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoSi
_chemical_formula_sum 'Lu4 Co4 Si4'
_cell_volume 191.20638273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.51356800 0.80734200 1
Lu Lu1 1 0.75000000 0.01356800 0.69265800 1
Lu Lu2 1 0.25000000 0.48643200 0.19265800 1
Lu Lu3 1 0.25000000 0.98643200 0.30734200 1
Co Co4 1 0.75000000 0.35236100 0.44045800 1
Co Co5 1 0.75000000 0.85236100 0.05954200 1
Co Co6 1 0.25000000 0.64763900 0.55954300 1
Co Co7 1 0.25000000 0.14763900 0.94045700 1
Si Si8 1 0.75000000 0.19939400 0.10792000 1
Si Si9 1 0.75000000 0.69939400 0.39208000 1
Si Si10 1 0.25000000 0.80060600 0.89208000 1
Si Si11 1 0.25000000 0.30060600 0.60792000 1
|
# generated using pymatgen
data_LuCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10328100
_cell_length_b 6.69650300
_cell_length_c 6.95861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoSi
_chemical_formula_sum 'Lu4 Co4 Si4'
_cell_volume 191.20638273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.51356800 0.19265800 1.0
Lu Lu1 1 0.75000000 0.01356800 0.30734200 1.0
Lu Lu2 1 0.25000000 0.48643200 0.80734200 1.0
Lu Lu3 1 0.25000000 0.98643200 0.69265800 1.0
Co Co4 1 0.75000000 0.35236100 0.55954200 1.0
Co Co5 1 0.75000000 0.85236100 0.94045800 1.0
Co Co6 1 0.25000000 0.64763900 0.44045800 1.0
Co Co7 1 0.25000000 0.14763900 0.05954200 1.0
Si Si8 1 0.75000000 0.19939400 0.89208000 1.0
Si Si9 1 0.75000000 0.69939400 0.60792000 1.0
Si Si10 1 0.25000000 0.80060600 0.10792000 1.0
Si Si11 1 0.25000000 0.30060600 0.39208000 1.0
|
[
[
3.07746075,
3.439109652704,
5.617985380698
],
[
3.07746075,
0.090858152704,
4.819943119302
],
[
1.0258202499999998,
3.257393347296,
1.340633619302
],
[
1.0258202499999995,
6.605644847295999,
2.1386758806980004
],
[
3.07746075,
2.359586493583,
3.0649794075020003
],
[
3.0774607499999997,
5.707837993583,
0.4143300924980005
],
[
1.0258202499999998,
4.336916506416999,
3.8936465511170004
],
[
1.02582025,
0.988665006417,
6.5442819488829995
],
[
3.07746075,
1.3352425191819999,
0.7509741624800003
],
[
3.0774607499999997,
4.683494019182,
2.7283353375200003
],
[
1.0258202499999998,
5.361260480818,
6.20764483752
],
[
1.0258202499999998,
2.013008980818,
4.23028366248
]
] |
[
[
4.103281,
0,
2.512534971326075e-16
],
[
-4.100425482215324e-16,
6.696503,
4.100425482215324e-16
],
[
0,
0,
6.958619
]
] |
[
71,
71,
71,
71,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.753381
| 0
| 0
| 62
| 62
|
[
"Co",
"Lu",
"Si"
] |
mp-1223135
|
mp-1223135
|
La3NdCr4O12
|
# generated using pymatgen
data_La3NdCr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87286100
_cell_length_b 5.57383800
_cell_length_c 5.57505341
_cell_angle_alpha 89.93658984
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NdCr4O12
_chemical_formula_sum 'La3 Nd1 Cr4 O12'
_cell_volume 244.64463295
_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 0.00737100 0.97061200 1
La La1 1 0.50000000 0.50703700 0.52818800 1
La La2 1 0.50000000 0.99180600 0.02948800 1
Nd Nd3 1 0.00000000 0.48938600 0.46332000 1
Cr Cr4 1 0.24899500 0.99977400 0.50030700 1
Cr Cr5 1 0.75064700 0.50015100 0.99917500 1
Cr Cr6 1 0.75100500 0.99977400 0.50030700 1
Cr Cr7 1 0.24935300 0.50015100 0.99917500 1
O O8 1 0.29308500 0.78353600 0.78362700 1
O O9 1 0.70798300 0.71754400 0.28285600 1
O O10 1 0.79597200 0.22058800 0.22012300 1
O O11 1 0.20365000 0.28473400 0.71517400 1
O O12 1 0.20402800 0.22058800 0.22012300 1
O O13 1 0.79635000 0.28473400 0.71517400 1
O O14 1 0.70691500 0.78353600 0.78362700 1
O O15 1 0.29201700 0.71754400 0.28285600 1
O O16 1 0.00000000 0.58031200 0.01986400 1
O O17 1 0.00000000 0.91227700 0.51443200 1
O O18 1 0.50000000 0.41942000 0.98565500 1
O O19 1 0.50000000 0.07973800 0.48591700 1
|
# generated using pymatgen
data_La3NdCr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57383800
_cell_length_b 7.87286100
_cell_length_c 5.57505341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06341016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NdCr4O12
_chemical_formula_sum 'La3 Nd1 Cr4 O12'
_cell_volume 244.64463276
_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 0.99262900 0.00000000 0.97061200 1.0
La La1 1 0.49296300 0.50000000 0.52818800 1.0
La La2 1 0.00819400 0.50000000 0.02948800 1.0
Nd Nd3 1 0.51061400 0.00000000 0.46332000 1.0
Cr Cr4 1 0.00022600 0.75100500 0.50030700 1.0
Cr Cr5 1 0.49984900 0.24935300 0.99917500 1.0
Cr Cr6 1 0.00022600 0.24899500 0.50030700 1.0
Cr Cr7 1 0.49984900 0.75064700 0.99917500 1.0
O O8 1 0.21646400 0.70691500 0.78362700 1.0
O O9 1 0.28245600 0.29201700 0.28285600 1.0
O O10 1 0.77941200 0.20402800 0.22012300 1.0
O O11 1 0.71526600 0.79635000 0.71517400 1.0
O O12 1 0.77941200 0.79597200 0.22012300 1.0
O O13 1 0.71526600 0.20365000 0.71517400 1.0
O O14 1 0.21646400 0.29308500 0.78362700 1.0
O O15 1 0.28245600 0.70798300 0.28285600 1.0
O O16 1 0.41968800 0.00000000 0.01986400 1.0
O O17 1 0.08772300 0.00000000 0.51443200 1.0
O O18 1 0.58058000 0.50000000 0.98565500 1.0
O O19 1 0.92026200 0.50000000 0.48591700 1.0
|
[
[
0.047073435886762556,
5.411210426504599,
7.872861
],
[
2.829401017938118,
2.9446745071713636,
3.9364305000000006
],
[
5.528347912386443,
0.16439707427557831,
3.9364305000000006
],
[
2.7306169678435417,
2.5830321640450675,
7.872861
],
[
5.575665206775589,
2.789236538239004,
1.9603030246950008
],
[
2.793925559235255,
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5.9097394910670005
],
[
5.575665206775589,
2.7892365382390043,
5.912557975305002
],
[
2.793925559235255,
5.57045057953408,
1.9631215089330007
],
[
4.372137709716633,
4.3687597030435645,
2.307417466185001
],
[
4.001219235377069,
1.5769363416065174,
5.573851749363001
],
[
1.23087993564238,
1.227196730221213,
6.266576915892001
],
[
1.591473812634247,
3.9871308056823946,
1.6033081426500007
],
[
1.23087993564238,
1.227196730221213,
1.6062840841080004
],
[
1.591473812634247,
3.9871308056823946,
6.269552857350001
],
[
4.372137709716633,
4.368759703043564,
5.565443533815001
],
[
4.001219235377069,
1.5769363416065174,
2.2990092506370012
],
[
3.234687638334952,
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7.872861
],
[
5.088058254538844,
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7.872861000000001
],
[
2.343860625257969,
5.495075903591126,
3.9364305000000006
],
[
0.44744480230834904,
2.709011568799722,
3.9364305
]
] |
[
[
5.573838,
0,
3.4129914328329426e-16
],
[
0.00616999994721119,
5.5750499957806,
3.413735656816018e-16
],
[
0,
0,
7.872861
]
] |
[
57,
57,
57,
60,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.174904
| 2.4105
| 0.008024
| 6
| 6
|
[
"Cr",
"La",
"Nd",
"O"
] |
mp-1757
|
mp-1757
|
DyFe2
|
# generated using pymatgen
data_DyFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13673479
_cell_length_b 5.13673479
_cell_length_c 5.13673479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe2
_chemical_formula_sum 'Dy2 Fe4'
_cell_volume 95.83991767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.62500000 0.62500000 0.62500000 1
Fe Fe3 1 0.12500000 0.62500000 0.62500000 1
Fe Fe4 1 0.62500000 0.12500000 0.62500000 1
Fe Fe5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_DyFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26444001
_cell_length_b 7.26444001
_cell_length_c 7.26444001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe2
_chemical_formula_sum 'Dy8 Fe16'
_cell_volume 383.35967168
_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
Dy Dy0 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy5 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe9 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe11 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe12 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe13 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe15 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe16 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe17 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe19 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe20 1 0.62500000 0.62500000 0.12500000 1.0
Fe Fe21 1 0.87500000 0.12500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.448542820643324,
3.145594794875626,
7.705102185000001
],
[
4.448542820643324,
1.5727973974378138,
5.136734790000001
],
[
2.224271410321662,
1.5727973974378138,
6.420918487500002
],
[
2.224271410321662,
1.5727973974378138,
3.8525510925000006
],
[
2.9656952137622157,
3.6698605940215643,
5.136734790000001
]
] |
[
[
4.448542820643324,
0,
2.5683673950000006
],
[
1.4828476068811072,
4.194126393167501,
2.5683673950000006
],
[
0,
0,
5.13673479
]
] |
[
66,
66,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.078812
| 0
| 0
| 227
| 227
|
[
"Dy",
"Fe"
] |
mp-1223340
|
mp-1223340
|
La2CuTe4
|
# generated using pymatgen
data_La2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55255900
_cell_length_b 6.53895500
_cell_length_c 7.74718312
_cell_angle_alpha 89.77240438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuTe4
_chemical_formula_sum 'La4 Cu2 Te8'
_cell_volume 433.25623631
_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 0.05631800 0.49921500 0.22758900 1
La La1 1 0.94096600 0.00472000 0.76298500 1
La La2 1 0.44096600 0.99528000 0.23701500 1
La La3 1 0.55631800 0.50078500 0.77241100 1
Cu Cu4 1 0.20314900 0.68295800 0.58640900 1
Cu Cu5 1 0.70314900 0.31704200 0.41359100 1
Te Te6 1 0.41052300 0.50982300 0.38389000 1
Te Te7 1 0.59355400 0.01957100 0.61585100 1
Te Te8 1 0.09355400 0.98042900 0.38414900 1
Te Te9 1 0.91052300 0.49017700 0.61611000 1
Te Te10 1 0.24856600 0.74866400 0.91378100 1
Te Te11 1 0.74856600 0.25133600 0.08621900 1
Te Te12 1 0.74892400 0.75284500 0.07624600 1
Te Te13 1 0.24892400 0.24715500 0.92375400 1
|
# generated using pymatgen
data_La2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53895500
_cell_length_b 8.55255900
_cell_length_c 7.74718312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22759562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuTe4
_chemical_formula_sum 'La4 Cu2 Te8'
_cell_volume 433.25623621
_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 0.50078500 0.94368200 0.22758900 1.0
La La1 1 0.99528000 0.05903400 0.76298500 1.0
La La2 1 0.00472000 0.55903400 0.23701500 1.0
La La3 1 0.49921500 0.44368200 0.77241100 1.0
Cu Cu4 1 0.31704200 0.79685100 0.58640900 1.0
Cu Cu5 1 0.68295800 0.29685100 0.41359100 1.0
Te Te6 1 0.49017700 0.58947700 0.38389000 1.0
Te Te7 1 0.98042900 0.40644600 0.61585100 1.0
Te Te8 1 0.01957100 0.90644600 0.38414900 1.0
Te Te9 1 0.50982300 0.08947700 0.61611000 1.0
Te Te10 1 0.25133600 0.75143400 0.91378100 1.0
Te Te11 1 0.74866400 0.25143400 0.08621900 1.0
Te Te12 1 0.24715500 0.25107600 0.07624600 1.0
Te Te13 1 0.75284500 0.75107600 0.92375400 1.0
|
[
[
3.2713482441700763,
1.76315974845941,
0.4816630177620003
],
[
0.054343967852804834,
5.910937877833738,
8.047667231994
],
[
6.515385031967381,
1.8361841204149014,
3.771387731994001
],
[
3.29838075565011,
5.983962249789229,
4.757942517762
],
[
4.483877779350555,
4.542982063870986,
1.7374438082910006
],
[
2.0858512204696305,
3.204139934377653,
6.013723308291
],
[
3.345523485755971,
2.9740426639076705,
3.511022178357001
],
[
0.14692608686826156,
4.7710728297434235,
5.076405604686001
],
[
6.4228029129519255,
2.976049168505217,
0.8001261046860005
],
[
3.2242055140642147,
4.77307933434097,
7.787301678357001
],
[
4.92360090244969,
7.07917288668164,
2.1258753803940005
],
[
1.6461280973704966,
0.6679491115669995,
6.402154880394
],
[
4.925165971365289,
0.5906870638784658,
6.405216696516001
],
[
1.6445630284548967,
7.156434934370174,
2.1289371965160004
]
] |
[
[
6.538955,
0,
4.00395515525929e-16
],
[
0.03077399982018628,
7.747121998248639,
4.743781505158202e-16
],
[
0,
0,
8.552559
]
] |
[
57,
57,
57,
57,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.403489
| 0
| 0.038803
| 4
| 4
|
[
"Cu",
"La",
"Te"
] |
mp-1078733
|
mp-1078733
|
YbAlNi
|
# generated using pymatgen
data_YbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74286355
_cell_length_b 6.74286355
_cell_length_c 4.12098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999560
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlNi
_chemical_formula_sum 'Yb3 Al3 Ni3'
_cell_volume 162.26338545
_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
Yb Yb0 1 0.41814400 0.41814400 0.50000000 1
Yb Yb1 1 0.58185600 0.00000000 0.50000000 1
Yb Yb2 1 0.00000000 0.58185600 0.50000000 1
Al Al3 1 0.76495400 0.76495400 0.00000000 1
Al Al4 1 0.23504600 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23504600 0.00000000 1
Ni Ni6 1 0.66666700 0.33333300 0.00000000 1
Ni Ni7 1 0.33333300 0.66666700 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74286355
_cell_length_b 6.74286355
_cell_length_c 4.12098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlNi
_chemical_formula_sum 'Yb3 Al3 Ni3'
_cell_volume 162.26337819
_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
Yb Yb0 1 0.41814400 0.41814400 0.50000000 1.0
Yb Yb1 1 0.58185600 0.00000000 0.50000000 1.0
Yb Yb2 1 0.00000000 0.58185600 0.50000000 1.0
Al Al3 1 0.76495400 0.76495400 0.00000000 1.0
Al Al4 1 0.23504600 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.23504600 0.00000000 1.0
Ni Ni6 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni7 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0604930000000015,
3.3977431007416237,
-1.96168806780233
],
[
2.060493000000001,
2.441748286717857,
1.4097437806127993
],
[
2.060493,
1.8340208410165095e-16,
3.9233756137488003
],
[
4.120986000000001,
1.3725490926568011,
-0.7924416583908498
],
[
4.120986000000002,
4.4669422948026805,
2.5789898789768184
],
[
2.2356893943680873e-15,
5.839491387459481,
-1.7865491174674322
],
[
4.120986000000001,
1.9464971291531612,
3.371431625519757
],
[
4.120986000000002,
3.892994258306321,
-2.9896048819390495e-7
],
[
2.060493,
0,
1.2616880785577637e-16
]
] |
[
[
4.120986,
0,
2.5233761571155274e-16
],
[
2.2356893943680873e-15,
5.839491387459481,
-3.371432223440732
],
[
0,
0,
6.74286355
]
] |
[
70,
70,
70,
13,
13,
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.437409
| 0
| 0.048544
| 189
| 189
|
[
"Al",
"Ni",
"Yb"
] |
mp-1187200
|
mp-1187200
|
Ta2TcRu
|
# generated using pymatgen
data_Ta2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50267779
_cell_length_b 4.50267779
_cell_length_c 4.50267779
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TcRu
_chemical_formula_sum 'Ta2 Tc1 Ru1'
_cell_volume 64.55020309
_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 0.25000000 0.25000000 0.25000000 1
Ta Ta1 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_Ta2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36774800
_cell_length_b 6.36774800
_cell_length_c 6.36774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TcRu
_chemical_formula_sum 'Ta8 Tc4 Ru4'
_cell_volume 258.20081208
_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 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 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
|
[
[
3.899433351195973,
2.7573157654156573,
6.754016684999999
],
[
1.2998111170653244,
0.9191052551385522,
2.2513388950000004
],
[
0,
0,
0
],
[
2.5996222341306483,
1.8382105102771054,
4.50267779
]
] |
[
[
3.8994333511959742,
0,
2.2513388949999995
],
[
1.2998111170653235,
3.676421020554209,
2.251338895
],
[
0,
0,
4.502677789999999
]
] |
[
73,
73,
43,
44
] |
[
1,
1,
1
] | -0.412744
| 0
| 0
| 225
| 225
|
[
"Ru",
"Ta",
"Tc"
] |
mp-1003322
|
mp-1003322
|
CaMnO2
|
# generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73752724
_cell_length_b 6.55209351
_cell_length_c 5.75725286
_cell_angle_alpha 90.00578952
_cell_angle_beta 69.53540403
_cell_angle_gamma 89.99417719
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO2
_chemical_formula_sum 'Ca4 Mn4 O8'
_cell_volume 202.77201232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.96932300 0.88447800 0.53172000 1
Ca Ca1 1 0.46932300 0.88447300 0.03171900 1
Ca Ca2 1 0.96930200 0.61552900 0.03174200 1
Ca Ca3 1 0.46930100 0.61553300 0.53174200 1
Mn Mn4 1 0.47072300 0.37110500 0.03354000 1
Mn Mn5 1 0.47079100 0.12888300 0.53346100 1
Mn Mn6 1 0.97071700 0.37120700 0.53352600 1
Mn Mn7 1 0.97079300 0.12879900 0.03345600 1
O O8 1 0.21618300 0.14033400 0.27846800 1
O O9 1 0.71617400 0.14033400 0.77846900 1
O O10 1 0.21627800 0.35967300 0.77837600 1
O O11 1 0.71626900 0.35967200 0.27837700 1
O O12 1 0.21877400 0.88380200 0.78128600 1
O O13 1 0.71876900 0.88380200 0.28129000 1
O O14 1 0.21891900 0.61620400 0.28114200 1
O O15 1 0.71891400 0.61620400 0.78114500 1
|
# generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27746258
_cell_length_b 4.72131641
_cell_length_c 6.55209351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO2
_chemical_formula_sum 'Ca2 Mn2 O4'
_cell_volume 101.38668800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.86552775 1.0
Ca Ca1 1 0.50000000 0.00000000 0.13447225 1.0
Mn Mn2 1 0.00000000 0.50000000 0.37884725 1.0
Mn Mn3 1 0.50000000 0.00000000 0.62115275 1.0
O O4 1 0.50000000 0.50000000 0.60966925 1.0
O O5 1 0.00000000 0.00000000 0.39033075 1.0
O O6 1 0.00000000 0.00000000 0.86620125 1.0
O O7 1 0.50000000 0.50000000 0.13379875 1.0
|
[
[
4.61891631486975,
2.525857092398999,
5.796020186144609
],
[
0.7437007381389514,
5.222814195108045,
5.7959867560488005
],
[
3.612390151951209,
5.222690135329439,
4.034132037901779
],
[
1.7500707678837264,
2.5257384265238105,
4.033575827039739
],
[
0.7553987669828579,
5.212991896984574,
2.4323513719676146
],
[
1.762079858385002,
2.516466306548937,
0.8449993891750714
],
[
4.630549725051635,
2.5161157028267933,
2.433020360361586
],
[
3.624394915480108,
5.2134449848716535,
0.8450314360481426
],
[
-0.2120158582028613,
3.8918739207158843,
0.9200272946495733
],
[
3.663148080783044,
1.1949168180068392,
0.9200279590300312
],
[
0.794793978735038,
1.1954184510246773,
2.3568661677322695
],
[
2.6570580004303337,
3.8923647659268874,
2.357442028462203
],
[
0.8149723854114401,
1.179722192079428,
5.791008149536893
],
[
2.6772653959153296,
3.8766523252713854,
5.791590562947446
],
[
-0.19093548937645077,
3.877450622977192,
4.037972072989065
],
[
3.684255425518131,
1.1804827324613114,
4.037972738538382
]
] |
[
[
5.737527210371153,
0,
0.0005830888629974109
],
[
-2.0128999172906097,
5.393903417611256,
0.0005817484429852835
],
[
0,
0,
6.55209351
]
] |
[
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.62543
| 2.1349
| 0.017179
| 59
| 59
|
[
"Ca",
"Mn",
"O"
] |
mp-1103826
|
mp-1103826
|
Ta7Fe6
|
# generated using pymatgen
data_Ta7Fe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93865912
_cell_length_b 4.93865900
_cell_length_c 9.45788625
_cell_angle_alpha 74.86543655
_cell_angle_beta 74.86543747
_cell_angle_gamma 59.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta7Fe6
_chemical_formula_sum 'Ta7 Fe6'
_cell_volume 190.48087038
_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 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.83312600 0.83312600 0.50062100 1
Ta Ta2 1 0.16687400 0.16687400 0.49937900 1
Ta Ta3 1 0.65241400 0.65241400 0.04275900 1
Ta Ta4 1 0.34758600 0.34758600 0.95724100 1
Ta Ta5 1 0.54909300 0.54909300 0.35272100 1
Ta Ta6 1 0.45090700 0.45090700 0.64727900 1
Fe Fe7 1 0.90812800 0.90812800 0.76577700 1
Fe Fe8 1 0.41796600 0.90812800 0.76577700 1
Fe Fe9 1 0.90812800 0.41796600 0.76577700 1
Fe Fe10 1 0.09187200 0.09187200 0.23422300 1
Fe Fe11 1 0.58203400 0.09187200 0.23422300 1
Fe Fe12 1 0.09187200 0.58203400 0.23422300 1
|
# generated using pymatgen
data_Ta7Fe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93865887
_cell_length_b 4.93865887
_cell_length_c 27.05352901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta7Fe6
_chemical_formula_sum 'Ta21 Fe18'
_cell_volume 571.44260165
_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 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.16687300 1.0
Ta Ta2 1 0.66666667 0.33333333 0.16646033 1.0
Ta Ta3 1 0.33333333 0.66666667 0.01425233 1.0
Ta Ta4 1 0.33333333 0.66666667 0.31908100 1.0
Ta Ta5 1 0.33333333 0.66666667 0.11757300 1.0
Ta Ta6 1 0.33333333 0.66666667 0.21576033 1.0
Ta Ta7 1 0.66666667 0.33333333 0.33333333 1.0
Ta Ta8 1 0.66666667 0.33333333 0.50020633 1.0
Ta Ta9 1 0.33333333 0.66666667 0.49979367 1.0
Ta Ta10 1 0.00000000 0.00000000 0.34758567 1.0
Ta Ta11 1 0.00000000 0.00000000 0.65241433 1.0
Ta Ta12 1 0.00000000 0.00000000 0.45090633 1.0
Ta Ta13 1 0.00000000 0.00000000 0.54909367 1.0
Ta Ta14 1 0.33333333 0.66666667 0.66666667 1.0
Ta Ta15 1 0.33333333 0.66666667 0.83353967 1.0
Ta Ta16 1 0.00000000 0.00000000 0.83312700 1.0
Ta Ta17 1 0.66666667 0.33333333 0.68091900 1.0
Ta Ta18 1 0.66666667 0.33333333 0.98574767 1.0
Ta Ta19 1 0.66666667 0.33333333 0.78423967 1.0
Ta Ta20 1 0.66666667 0.33333333 0.88242700 1.0
Fe Fe21 1 0.32677467 0.16338733 0.25525833 1.0
Fe Fe22 1 0.83661267 0.16338733 0.25525833 1.0
Fe Fe23 1 0.83661267 0.67322533 0.25525833 1.0
Fe Fe24 1 0.33989200 0.16994600 0.07807500 1.0
Fe Fe25 1 0.83005400 0.16994600 0.07807500 1.0
Fe Fe26 1 0.83005400 0.66010800 0.07807500 1.0
Fe Fe27 1 0.99344133 0.49672067 0.58859167 1.0
Fe Fe28 1 0.50327933 0.49672067 0.58859167 1.0
Fe Fe29 1 0.50327933 0.00655867 0.58859167 1.0
Fe Fe30 1 0.00655867 0.50327933 0.41140833 1.0
Fe Fe31 1 0.49672067 0.50327933 0.41140833 1.0
Fe Fe32 1 0.49672067 0.99344133 0.41140833 1.0
Fe Fe33 1 0.66010800 0.83005400 0.92192500 1.0
Fe Fe34 1 0.16994600 0.83005400 0.92192500 1.0
Fe Fe35 1 0.16994600 0.33989200 0.92192500 1.0
Fe Fe36 1 0.67322533 0.83661267 0.74474167 1.0
Fe Fe37 1 0.16338733 0.83661267 0.74474167 1.0
Fe Fe38 1 0.16338733 0.32677467 0.74474167 1.0
|
[
[
0,
0,
0
],
[
1.1642251535773604,
0.7049652728369671,
5.153410803644874
],
[
5.812446787991496,
3.5195710410104124,
6.883313527818533
],
[
2.4249934934821518,
1.4683896791849547,
9.94984450521979
],
[
4.551678448086704,
2.756146634662424,
2.0868798262436177
],
[
3.145830215156988,
1.9048729956679802,
7.28470729681217
],
[
3.8308417264118684,
2.3196633181793995,
4.752017034651237
],
[
0.6409608046158132,
0.38811660022578626,
2.4521775033539557
],
[
1.7238800311299525,
2.4588237688938457,
3.084201708114707
],
[
2.9777410503249477,
0.3881166002257858,
3.084201730279473
],
[
6.3357111369530426,
3.8364197136215936,
9.584546828109453
],
[
5.252791910438903,
1.7657125449535336,
8.9525226233487
],
[
3.9989308912439077,
3.8364197136215936,
8.952522601183935
]
] |
[
[
4.767363128331316,
0,
1.2894190633413374
],
[
2.2093088132375405,
4.22453631384738,
1.289419018122071
],
[
0,
0,
9.45788625
]
] |
[
73,
73,
73,
73,
73,
73,
73,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.182676
| 0
| 0
| 166
| 166
|
[
"Fe",
"Ta"
] |
mp-1189283
|
mp-1189283
|
Rb2Zn3S4
|
# generated using pymatgen
data_Rb2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83121700
_cell_length_b 9.32553208
_cell_length_c 9.32553208
_cell_angle_alpha 73.84685698
_cell_angle_beta 71.78111575
_cell_angle_gamma 71.78111575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Zn3S4
_chemical_formula_sum 'Rb4 Zn6 S8'
_cell_volume 448.30013860
_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 0.73505300 0.37856400 0.62143600 1
Rb Rb1 1 0.26494700 0.62143600 0.37856400 1
Rb Rb2 1 0.76494700 0.87856400 0.12143600 1
Rb Rb3 1 0.23505300 0.12143600 0.87856400 1
Zn Zn4 1 0.75000000 0.75000000 0.75000000 1
Zn Zn5 1 0.25000000 0.25000000 0.25000000 1
Zn Zn6 1 0.25000000 0.52675000 0.97325000 1
Zn Zn7 1 0.25000000 0.97325000 0.52675000 1
Zn Zn8 1 0.75000000 0.47325000 0.02675000 1
Zn Zn9 1 0.75000000 0.02675000 0.47325000 1
S S10 1 0.56831400 0.28524500 0.01941300 1
S S11 1 0.12702800 0.01941300 0.28524500 1
S S12 1 0.93168600 0.48058700 0.21475500 1
S S13 1 0.37297200 0.21475500 0.48058700 1
S S14 1 0.43168600 0.71475500 0.98058700 1
S S15 1 0.87297200 0.98058700 0.71475500 1
S S16 1 0.06831400 0.51941300 0.78524500 1
S S17 1 0.62702800 0.78524500 0.51941300 1
|
# generated using pymatgen
data_Rb2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83121700
_cell_length_b 11.20457400
_cell_length_c 13.72285001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Zn3S4
_chemical_formula_sum 'Rb8 Zn12 S16'
_cell_volume 896.60027797
_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 0.73505300 0.37856400 0.00000000 1.0
Rb Rb1 1 0.26494700 0.62143600 0.00000000 1.0
Rb Rb2 1 0.76494700 0.87856400 0.00000000 1.0
Rb Rb3 1 0.23505300 0.12143600 0.00000000 1.0
Rb Rb4 1 0.23505300 0.87856400 0.50000000 1.0
Rb Rb5 1 0.76494700 0.12143600 0.50000000 1.0
Rb Rb6 1 0.26494700 0.37856400 0.50000000 1.0
Rb Rb7 1 0.73505300 0.62143600 0.50000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn10 1 0.50000000 0.27675000 0.25000000 1.0
Zn Zn11 1 0.50000000 0.72325000 0.25000000 1.0
Zn Zn12 1 0.50000000 0.72325000 0.75000000 1.0
Zn Zn13 1 0.50000000 0.27675000 0.75000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn15 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn16 1 0.00000000 0.77675000 0.75000000 1.0
Zn Zn17 1 0.00000000 0.22325000 0.75000000 1.0
Zn Zn18 1 0.00000000 0.22325000 0.25000000 1.0
Zn Zn19 1 0.00000000 0.77675000 0.25000000 1.0
S S20 1 0.22064300 0.63291600 0.65232900 1.0
S S21 1 0.77935700 0.36708400 0.65232900 1.0
S S22 1 0.77935700 0.63291600 0.84767100 1.0
S S23 1 0.22064300 0.36708400 0.84767100 1.0
S S24 1 0.77935700 0.36708400 0.34767100 1.0
S S25 1 0.22064300 0.63291600 0.34767100 1.0
S S26 1 0.22064300 0.36708400 0.15232900 1.0
S S27 1 0.77935700 0.63291600 0.15232900 1.0
S S28 1 0.72064300 0.13291600 0.15232900 1.0
S S29 1 0.27935700 0.86708400 0.15232900 1.0
S S30 1 0.27935700 0.13291600 0.34767100 1.0
S S31 1 0.72064300 0.86708400 0.34767100 1.0
S S32 1 0.27935700 0.86708400 0.84767100 1.0
S S33 1 0.72064300 0.13291600 0.84767100 1.0
S S34 1 0.72064300 0.86708400 0.65232900 1.0
S S35 1 0.27935700 0.13291600 0.65232900 1.0
|
[
[
4.910102159373787,
3.285576786297901,
8.117462458648255
],
[
2.844327417559713,
5.393475596648974,
5.625603943691476
],
[
6.183450307273205,
7.625102977771338,
4.806404699094641
],
[
1.5709792696602962,
1.0539494051755367,
8.93666170324509
],
[
5.815822182700125,
6.509289287210156,
10.307299801754798
],
[
1.938607394233375,
2.1697630957367187,
3.435766600584933
],
[
2.551757254982924,
4.571690842717267,
10.898462294447109
],
[
3.5409945190287173,
8.446887731703045,
7.893018946983554
],
[
5.202672321950576,
4.107361540229609,
2.8446041078926236
],
[
4.213435057904782,
0.2321646512438289,
5.8500474553561785
],
[
3.7798010516241787,
2.4756562969736815,
1.957184423680159
],
[
0.7466046675992952,
0.16848644391014767,
2.942013874494306
],
[
6.2252669561725495,
4.17103974756329,
4.948121079226131
],
[
2.5416494929260853,
1.863869894499756,
5.718865387018072
],
[
3.974628525309322,
6.203396085973194,
11.785881978659573
],
[
7.007824909334205,
8.510565939036727,
10.801052527845426
],
[
1.52916262076095,
4.508012635383585,
8.794945323113602
],
[
5.212780084007415,
6.815182488447118,
8.02420101532166
]
] |
[
[
5.538892591388609,
0,
1.8231183620789357
],
[
2.215536985544891,
8.679052382946875,
2.594415960260796
],
[
0,
0,
9.32553208
]
] |
[
37,
37,
37,
37,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.182091
| 2.5902
| 0
| 72
| 72
|
[
"Rb",
"S",
"Zn"
] |
mp-1279364
|
mp-1279364
|
MgFeO3
|
# generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99287417
_cell_length_b 5.40624239
_cell_length_c 7.77101314
_cell_angle_alpha 84.32479157
_cell_angle_beta 93.06461285
_cell_angle_gamma 90.65209114
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeO3
_chemical_formula_sum 'Mg4 Fe4 O12'
_cell_volume 208.42994947
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99834900 0.28393500 0.14142100 1
Mg Mg1 1 0.49835400 0.78353100 0.64132200 1
Mg Mg2 1 0.00153200 0.71645400 0.85847500 1
Mg Mg3 1 0.50165800 0.21607000 0.35852400 1
Fe Fe4 1 0.50251900 0.18959400 0.84968300 1
Fe Fe5 1 0.49721900 0.80996800 0.15034500 1
Fe Fe6 1 0.00265900 0.69004100 0.34977600 1
Fe Fe7 1 0.99748300 0.31041600 0.65033900 1
O O8 1 0.86099200 0.63977200 0.59526200 1
O O9 1 0.36051100 0.13915100 0.09510100 1
O O10 1 0.67607600 0.15219400 0.60101700 1
O O11 1 0.17542200 0.65208800 0.10112100 1
O O12 1 0.19937300 0.02195400 0.74107600 1
O O13 1 0.69920100 0.52184700 0.24137800 1
O O14 1 0.80082900 0.97821500 0.25877900 1
O O15 1 0.30066700 0.47801900 0.75893000 1
O O16 1 0.32456000 0.84789200 0.39874700 1
O O17 1 0.82405800 0.34758800 0.89890500 1
O O18 1 0.13955100 0.36102100 0.40496600 1
O O19 1 0.63898700 0.86025300 0.90483400 1
|
# generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99287417
_cell_length_b 5.06709015
_cell_length_c 5.43348252
_cell_angle_alpha 61.85878845
_cell_angle_beta 65.44532134
_cell_angle_gamma 62.75781774
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeO3
_chemical_formula_sum 'Mg2 Fe2 O6'
_cell_volume 104.21497476
_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 0.14302000 0.14236150 0.57489550 1.0
Mg Mg1 1 0.85698000 0.85763850 0.42510450 1.0
Fe Fe2 1 0.34714050 0.34008800 0.96045300 1.0
Fe Fe3 1 0.65285950 0.65991200 0.03954700 1.0
O O4 1 0.73443000 0.04428000 0.76535700 1.0
O O5 1 0.92532000 0.55107200 0.24679000 1.0
O O6 1 0.54194000 0.28067350 0.23687250 1.0
O O7 1 0.45806000 0.71932650 0.76312750 1.0
O O8 1 0.07468000 0.44892800 0.75321000 1.0
O O9 1 0.26557000 0.95572000 0.23464300 1.0
|
[
[
5.0011275926748135,
3.8521735354376476,
7.321339336339864
],
[
2.4918023685630772,
1.164525780540387,
3.036045234738262
],
[
0.01699323472049888,
1.5253760444641242,
1.2517906228420956
],
[
2.526997588598575,
4.217262957462849,
5.537929522557665
],
[
2.532163833396831,
4.359694365958234,
1.7355108761436038
],
[
2.4852713194490503,
1.0223041780931712,
6.83699726822631
],
[
0.023483606127572696,
1.6674685354970817,
5.219318954807273
],
[
4.995936254241737,
3.70971522873096,
3.3521424670003204
],
[
4.304561958187702,
1.9378977723022812,
3.567633144528446
],
[
1.8258140294988556,
4.631059660516802,
7.588439176154734
],
[
3.398706773626086,
4.560892986509954,
3.734219852868787
],
[
0.886086118991133,
1.871642098218992,
7.218026152652117
],
[
1.0262895669822771,
5.261537594548888,
2.588202215729203
],
[
3.5018058305762474,
2.572292085900187,
6.3375285088766615
],
[
3.9934389394550482,
0.11719550665024735,
5.98544965550723
],
[
1.516267437725075,
2.8080710469039527,
2.2326759284963953
],
[
1.6231882796995656,
0.8182866249968227,
4.840299401317926
],
[
4.130058953319179,
3.509743166614688,
1.3543677193882995
],
[
0.7168460957039524,
3.4374784321261513,
5.002877559555168
],
[
3.1904297601702467,
0.7517888670118004,
0.984812079154076
]
] |
[
[
4.985733761562647,
0,
0.2669294593475378
],
[
0.03299320250606568,
5.379642260741201,
0.5346189058278905
],
[
0,
0,
7.77101314
]
] |
[
12,
12,
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.015817
| 0.6024
| 0.070341
| 2
| 2
|
[
"Fe",
"Mg",
"O"
] |
mp-1025932
|
mp-1025932
|
Te2Mo2WS4
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29870670
_cell_length_b 3.29870670
_cell_length_c 30.52455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 287.65194580
_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
Te Te0 1 0.00000000 0.00000000 0.40980100 1
Te Te1 1 0.00000000 0.00000000 0.28413200 1
Mo Mo2 1 0.00000000 0.00000000 0.11560200 1
Mo Mo3 1 0.33333300 0.66666700 0.34697500 1
W W4 1 0.00000000 0.00000000 0.57836900 1
S S5 1 0.33333300 0.66666700 0.06549700 1
S S6 1 0.33333300 0.66666700 0.52797100 1
S S7 1 0.33333300 0.66666700 0.16574900 1
S S8 1 0.33333300 0.66666700 0.62874400 1
|
# generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29870670
_cell_length_b 3.29870670
_cell_length_c 30.52455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2WS4
_chemical_formula_sum 'Te2 Mo2 W1 S4'
_cell_volume 287.65198688
_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
Te Te0 1 0.00000000 0.00000000 0.40980100 1.0
Te Te1 1 0.00000000 0.00000000 0.28413200 1.0
Mo Mo2 1 0.00000000 0.00000000 0.11560200 1.0
Mo Mo3 1 0.33333333 0.66666667 0.34697500 1.0
W W4 1 0.00000000 0.00000000 0.57836900 1.0
S S5 1 0.33333333 0.66666667 0.06549700 1.0
S S6 1 0.33333333 0.66666667 0.52797100 1.0
S S7 1 0.33333333 0.66666667 0.16574900 1.0
S S8 1 0.33333333 0.66666667 0.62874400 1.0
|
[
[
0,
0,
18.015561836445
],
[
0,
0,
21.851552138739997
],
[
0,
0,
26.99585539289
],
[
1.6493530017283464,
0.9522546676362125,
19.933297528875
],
[
0,
0,
12.870098649204996
],
[
1.6493530017283464,
0.9522546676362125,
28.525288221165
],
[
1.6493530017283464,
0.9522546676362125,
14.408475172094999
],
[
1.6493530017283464,
0.9522546676362125,
25.465140533305
],
[
1.6493530017283464,
0.9522546676362125,
11.332424191080001
]
] |
[
[
3.2987060034566924,
0,
9.3444735872444e-16
],
[
-1.6493530017283464,
2.8567640029086374,
2.019875300740464e-16
],
[
0,
0,
30.524555
]
] |
[
52,
52,
42,
42,
74,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.899806
| 0
| 0.070941
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-1223137
|
mp-1223137
|
La3Sm(FeO3)4
|
# generated using pymatgen
data_La3Sm(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91368500
_cell_length_b 5.55545300
_cell_length_c 5.66910472
_cell_angle_alpha 89.85675799
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sm(FeO3)4
_chemical_formula_sum 'La3 Sm1 Fe4 O12'
_cell_volume 249.23633654
_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 0.00812300 0.95557100 1
La La1 1 0.50000000 0.50817800 0.54180000 1
La La2 1 0.50000000 0.99079500 0.04364000 1
Sm Sm3 1 0.00000000 0.49041100 0.44641200 1
Fe Fe4 1 0.24845100 0.50046000 0.99860600 1
Fe Fe5 1 0.75236500 0.99971000 0.50070700 1
Fe Fe6 1 0.75154900 0.50046000 0.99860600 1
Fe Fe7 1 0.24763500 0.99971000 0.50070700 1
O O8 1 0.20427300 0.20736900 0.20702900 1
O O9 1 0.79931200 0.30014800 0.69933800 1
O O10 1 0.70712900 0.79802900 0.79828700 1
O O11 1 0.29111500 0.70371600 0.29692300 1
O O12 1 0.29287100 0.79802900 0.79828700 1
O O13 1 0.70888500 0.70371600 0.29692300 1
O O14 1 0.79572700 0.20736900 0.20702900 1
O O15 1 0.20068800 0.30014800 0.69933800 1
O O16 1 0.00000000 0.58154500 0.03138400 1
O O17 1 0.00000000 0.90378300 0.52213000 1
O O18 1 0.50000000 0.41793300 0.97771500 1
O O19 1 0.50000000 0.08037000 0.47956600 1
|
# generated using pymatgen
data_La3Sm(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55545300
_cell_length_b 7.91368500
_cell_length_c 5.66910472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14324201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sm(FeO3)4
_chemical_formula_sum 'La3 Sm1 Fe4 O12'
_cell_volume 249.23633669
_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 0.99187700 0.00000000 0.95557100 1.0
La La1 1 0.49182200 0.50000000 0.54180000 1.0
La La2 1 0.00920500 0.50000000 0.04364000 1.0
Sm Sm3 1 0.50958900 0.00000000 0.44641200 1.0
Fe Fe4 1 0.49954000 0.75154900 0.99860600 1.0
Fe Fe5 1 0.00029000 0.24763500 0.50070700 1.0
Fe Fe6 1 0.49954000 0.24845100 0.99860600 1.0
Fe Fe7 1 0.00029000 0.75236500 0.50070700 1.0
O O8 1 0.79263100 0.79572700 0.20702900 1.0
O O9 1 0.69985200 0.20068800 0.69933800 1.0
O O10 1 0.20197100 0.29287100 0.79828700 1.0
O O11 1 0.29628400 0.70888500 0.29692300 1.0
O O12 1 0.20197100 0.70712900 0.79828700 1.0
O O13 1 0.29628400 0.29111500 0.29692300 1.0
O O14 1 0.79263100 0.20427300 0.20702900 1.0
O O15 1 0.69985200 0.79931200 0.69933800 1.0
O O16 1 0.41845500 0.00000000 0.03138400 1.0
O O17 1 0.09621700 0.00000000 0.52213000 1.0
O O18 1 0.58206700 0.50000000 0.97771500 1.0
O O19 1 0.91963000 0.50000000 0.47956600 1.0
|
[
[
0.058670252936204634,
5.417215136948327,
3.3447302393773044e-16
],
[
2.83083792628019,
3.071511338454812,
3.9568425
],
[
5.50493356487483,
0.24739895682939836,
3.9568425
],
[
2.730782258661846,
2.5307484673722582,
3.2178890553210867e-16
],
[
2.7944352516717594,
5.661184296140654,
1.9661629519350006
],
[
5.560938439168518,
2.8385515462231337,
5.953979615024999
],
[
2.7944352516717594,
5.661184296140654,
5.947522048065001
],
[
5.560938439168518,
2.8385515462231337,
1.9597053849750004
],
[
1.1549629552680725,
1.1736654132317486,
1.6165521760050003
],
[
1.6773698248357745,
3.964607966800133,
6.325503384719999
],
[
4.444726724150735,
4.525558456701877,
5.595996160365
],
[
3.9136694531619196,
1.683282320317494,
2.3037924087750006
],
[
4.444726724150735,
4.525558456701877,
2.3176888396350006
],
[
3.9136694531619196,
1.683282320317494,
5.609892591225
],
[
1.1549629552680725,
1.1736654132317486,
6.297132823995
],
[
1.6773698248357745,
3.964607966800132,
1.5881816152800003
],
[
3.2311907203312606,
0.17791862651544083,
7.913685
],
[
5.028324127426253,
2.9600003970974735,
4.886912409737631e-16
],
[
2.335664293788267,
5.542751399552135,
3.9568425
],
[
0.45328864674591135,
2.718701377883759,
3.9568424999999996
]
] |
[
[
5.555453,
0,
3.4017338671317805e-16
],
[
0.014173000454392853,
5.669087003423426,
3.471325474689576e-16
],
[
0,
0,
7.913685
]
] |
[
57,
57,
57,
62,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.816458
| 1.4348
| 0.024189
| 6
| 6
|
[
"Fe",
"La",
"O",
"Sm"
] |
mp-1113438
|
mp-1113438
|
Rb2InAgBr6
|
# generated using pymatgen
data_Rb2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87521369
_cell_length_b 7.87521369
_cell_length_c 7.87521369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InAgBr6
_chemical_formula_sum 'Rb2 In1 Ag1 Br6'
_cell_volume 345.36000530
_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
In In2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.75529800 0.24470200 0.24470200 1
Br Br5 1 0.24470200 0.24470200 0.75529800 1
Br Br6 1 0.24470200 0.75529800 0.75529800 1
Br Br7 1 0.24470200 0.75529800 0.24470200 1
Br Br8 1 0.75529800 0.24470200 0.75529800 1
Br Br9 1 0.75529800 0.75529800 0.24470200 1
|
# generated using pymatgen
data_Rb2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13723401
_cell_length_b 11.13723401
_cell_length_c 11.13723401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InAgBr6
_chemical_formula_sum 'Rb8 In4 Ag4 Br24'
_cell_volume 1381.44002379
_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
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 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
Br Br16 1 0.00000000 0.24470200 0.00000000 1.0
Br Br17 1 0.74470200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75529800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74470200 1.0
Br Br20 1 0.00000000 0.50000000 0.25529800 1.0
Br Br21 1 0.75529800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74470200 0.50000000 1.0
Br Br23 1 0.74470200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25529800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24470200 1.0
Br Br26 1 0.00000000 0.00000000 0.75529800 1.0
Br Br27 1 0.75529800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24470200 0.50000000 1.0
Br Br29 1 0.24470200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75529800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24470200 1.0
Br Br32 1 0.50000000 0.50000000 0.75529800 1.0
Br Br33 1 0.25529800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74470200 0.00000000 1.0
Br Br35 1 0.24470200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25529800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74470200 1.0
Br Br38 1 0.50000000 0.00000000 0.25529800 1.0
Br Br39 1 0.25529800 0.50000000 0.00000000 1.0
|
[
[
2.273378371923662,
1.607521262990053,
3.9376068449999977
],
[
6.82013511577099,
4.822563788970165,
11.812820535000002
],
[
0,
0,
0
],
[
4.546756743847327,
3.215042525980109,
7.875213690000001
],
[
3.3859788406565925,
4.85663037957545,
5.864687385370381
],
[
2.2252009374658575,
1.5734546723847684,
7.875213690000001
],
[
5.70753464703806,
1.573454672384769,
9.88573999462962
],
[
3.3859788406565925,
4.85663037957545,
9.88573999462962
],
[
5.7075346470380595,
1.5734546723847684,
5.86468738537038
],
[
6.8683125502287945,
4.856630379575449,
7.875213689999999
]
] |
[
[
6.820135115770989,
0,
3.9376068450000012
],
[
2.273378371923663,
6.430085051960221,
3.937606845000001
],
[
0,
0,
7.87521369
]
] |
[
37,
37,
49,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.438802
| 0.2283
| 0.030518
| 225
| 225
|
[
"Ag",
"Br",
"In",
"Rb"
] |
mp-1183727
|
mp-1183727
|
CeMgCd2
|
# generated using pymatgen
data_CeMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17898866
_cell_length_b 5.17898866
_cell_length_c 5.17898866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgCd2
_chemical_formula_sum 'Ce1 Mg1 Cd2'
_cell_volume 98.22451249
_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 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32419600
_cell_length_b 7.32419600
_cell_length_c 7.32419600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgCd2
_chemical_formula_sum 'Ce4 Mg4 Cd8'
_cell_volume 392.89805034
_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
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9900904969810194,
2.114313266776733,
5.178988659999998
],
[
0,
0,
0
],
[
1.4950452484905095,
1.057156633388366,
2.5894943299999995
],
[
4.485135745471529,
3.171469900165099,
7.768482989999998
]
] |
[
[
4.4851357454715295,
0,
2.5894943299999995
],
[
1.4950452484905088,
4.228626533553466,
2.589494329999999
],
[
0,
0,
5.178988659999999
]
] |
[
58,
12,
48,
48
] |
[
1,
1,
1
] | -0.229672
| 0
| 0
| 225
| 225
|
[
"Cd",
"Ce",
"Mg"
] |
mp-676200
|
mp-676200
|
Eu(ErS2)2
|
# generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27790159
_cell_length_b 7.27790159
_cell_length_c 7.27790159
_cell_angle_alpha 109.30173250
_cell_angle_beta 109.30173250
_cell_angle_gamma 109.81073129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ErS2)2
_chemical_formula_sum 'Eu2 Er4 S8'
_cell_volume 296.74622372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.50000000 1
Eu Eu1 1 0.50000000 0.50000000 0.00000000 1
Er Er2 1 0.00203600 0.37500000 0.12703600 1
Er Er3 1 0.24796400 0.87500000 0.87296400 1
Er Er4 1 0.62500000 0.75203600 0.62703600 1
Er Er5 1 0.12500000 0.99796400 0.37296400 1
S S6 1 0.88907600 0.63666000 0.40248900 1
S S7 1 0.36092400 0.26341300 0.24758500 1
S S8 1 0.23417200 0.48658700 0.59751100 1
S S9 1 0.88666000 0.63907600 0.90248900 1
S S10 1 0.36334000 0.76582800 0.25241500 1
S S11 1 0.51341300 0.11092400 0.74758500 1
S S12 1 0.73658700 0.98417200 0.09751100 1
S S13 1 0.01582800 0.11334000 0.75241500 1
|
# generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42136600
_cell_length_b 8.42136600
_cell_length_c 8.36854800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ErS2)2
_chemical_formula_sum 'Eu4 Er8 S16'
_cell_volume 593.49244736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu1 1 0.50000000 0.00000000 0.75000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.25000000 1.0
Er Er4 1 0.37703600 0.25000000 0.37500000 1.0
Er Er5 1 0.62296400 0.75000000 0.37500000 1.0
Er Er6 1 0.75000000 0.37703600 0.62500000 1.0
Er Er7 1 0.25000000 0.62296400 0.62500000 1.0
Er Er8 1 0.87703600 0.75000000 0.87500000 1.0
Er Er9 1 0.12296400 0.25000000 0.87500000 1.0
Er Er10 1 0.25000000 0.87703600 0.12500000 1.0
Er Er11 1 0.75000000 0.12296400 0.12500000 1.0
S S12 1 0.82745250 0.07503650 0.81162350 1.0
S S13 1 0.67254750 0.07503650 0.43837650 1.0
S S14 1 0.67254750 0.42496350 0.31162350 1.0
S S15 1 0.07503650 0.32745250 0.56162350 1.0
S S16 1 0.42496350 0.32745250 0.68837650 1.0
S S17 1 0.07503650 0.17254750 0.18837650 1.0
S S18 1 0.42496350 0.17254750 0.06162350 1.0
S S19 1 0.82745250 0.42496350 0.93837650 1.0
S S20 1 0.32745250 0.57503650 0.31162350 1.0
S S21 1 0.17254750 0.57503650 0.93837650 1.0
S S22 1 0.17254750 0.92496350 0.81162350 1.0
S S23 1 0.57503650 0.82745250 0.06162350 1.0
S S24 1 0.92496350 0.82745250 0.18837650 1.0
S S25 1 0.57503650 0.67254750 0.68837650 1.0
S S26 1 0.92496350 0.67254750 0.56162350 1.0
S S27 1 0.32745250 0.92496350 0.43837650 1.0
|
[
[
0.8748080866434351,
4.452032178889903,
-1.2332918714062733
],
[
5.162417196244361,
2.9680214525932693,
-2.2252333309324968e-10
],
[
5.149978788548163,
1.4719249429416748,
3.656486283234952
],
[
0.8656386634355703,
0.012085783354960416,
2.4185858446900315
],
[
2.135221599673553,
0.7420053631483173,
6.057536639635306
],
[
2.173995340831434,
3.7100268157415863,
2.4231944119946642
],
[
3.305015109012362,
1.390049103150437,
1.5263222500924298
],
[
5.11418366096511,
0.09395568710329255,
-1.024224858415623
],
[
-0.2696159119231897,
5.277593281971626,
1.472324442031362
],
[
-1.8440395835994017,
4.372412035402637,
5.111267959197637
],
[
3.382848674428504,
3.047641596080536,
-2.2575094518079704
],
[
0.4937889108145758,
2.1567958931275713,
4.070190351134441
],
[
3.173034856408806,
5.263257738355602,
0.29302791214581214
],
[
0.4688510229556923,
2.1424662855544514,
0.43123708955177303
]
] |
[
[
6.868817707723107,
0,
-2.4056589239275112
],
[
-3.412801022957491,
5.936042905186538,
-2.466583742590024
],
[
0,
0,
7.277901590000001
]
] |
[
63,
63,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.338505
| 0.466
| 0.065669
| 122
| 122
|
[
"Er",
"Eu",
"S"
] |
mp-581716
|
mp-581716
|
Sr(InAu)3
|
# generated using pymatgen
data_Sr(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64173500
_cell_length_b 7.94886300
_cell_length_c 9.25507400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(InAu)3
_chemical_formula_sum 'Sr2 In6 Au6'
_cell_volume 341.47998220
_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 0.00000000 0.72861100 1
Sr Sr1 1 0.00000000 0.50000000 0.27138900 1
In In2 1 0.00000000 0.30392700 0.88502400 1
In In3 1 0.50000000 0.19607300 0.11497600 1
In In4 1 0.00000000 0.69607300 0.88502400 1
In In5 1 0.00000000 0.00000000 0.36625200 1
In In6 1 0.50000000 0.80392700 0.11497600 1
In In7 1 0.50000000 0.50000000 0.63374800 1
Au Au8 1 0.00000000 0.72664100 0.58839400 1
Au Au9 1 0.50000000 0.77335900 0.41160600 1
Au Au10 1 0.50000000 0.50000000 0.95581300 1
Au Au11 1 0.00000000 0.00000000 0.04418700 1
Au Au12 1 0.50000000 0.22664100 0.41160600 1
Au Au13 1 0.00000000 0.27335900 0.58839400 1
|
# generated using pymatgen
data_Sr(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64173500
_cell_length_b 7.94886300
_cell_length_c 9.25507400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(InAu)3
_chemical_formula_sum 'Sr2 In6 Au6'
_cell_volume 341.47998220
_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 0.00000000 0.72861100 1.0
Sr Sr1 1 0.00000000 0.50000000 0.27138900 1.0
In In2 1 0.00000000 0.30392700 0.88502400 1.0
In In3 1 0.50000000 0.19607300 0.11497600 1.0
In In4 1 0.00000000 0.69607300 0.88502400 1.0
In In5 1 0.00000000 0.00000000 0.36625200 1.0
In In6 1 0.50000000 0.80392700 0.11497600 1.0
In In7 1 0.50000000 0.50000000 0.63374800 1.0
Au Au8 1 0.00000000 0.72664100 0.58839400 1.0
Au Au9 1 0.50000000 0.77335900 0.41160600 1.0
Au Au10 1 0.50000000 0.50000000 0.95581300 1.0
Au Au11 1 0.00000000 0.00000000 0.04418700 1.0
Au Au12 1 0.50000000 0.22664100 0.41160600 1.0
Au Au13 1 0.00000000 0.27335900 0.58839400 1.0
|
[
[
2.3208675,
0,
6.743348722214001
],
[
-2.433637407452707e-16,
3.9744315,
2.511725277786
],
[
-1.4792962326697577e-16,
2.415874085001,
8.190962611776001
],
[
2.3208675,
1.558557414999,
1.0641113882240003
],
[
-3.3879785822356565e-16,
5.532988914999001,
8.190962611776001
],
[
0,
0,
3.3896893626480002
],
[
2.3208674999999994,
6.390305585001,
1.0641113882240005
],
[
2.3208674999999994,
3.9744315,
5.865384637352
],
[
-3.536761438777685e-16,
5.775969759183,
5.445630011156
],
[
2.3208674999999994,
6.147324740817,
3.809443988844001
],
[
2.3208674999999994,
3.9744315,
8.846120045162001
],
[
0,
0,
0.408953954838
],
[
2.3208675,
1.801538259183,
3.809443988844001
],
[
-1.330513376127729e-16,
2.1728932408170003,
5.445630011156
]
] |
[
[
4.641735,
0,
2.8422429551201197e-16
],
[
-4.867274814905414e-16,
7.948863,
4.867274814905414e-16
],
[
0,
0,
9.255074
]
] |
[
38,
38,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.471226
| 0
| 0
| 59
| 59
|
[
"Au",
"In",
"Sr"
] |
mp-752592
|
mp-752592
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56448200
_cell_length_b 5.46589674
_cell_length_c 7.52851136
_cell_angle_alpha 86.05482157
_cell_angle_beta 88.73389693
_cell_angle_gamma 88.04432555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.23776082
_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 0.49483000 0.49598500 0.99821900 1
Mn Mn1 1 0.51431300 0.84290000 0.67103800 1
Mn Mn2 1 0.51563600 0.17646300 0.33972500 1
Mn Mn3 1 0.99681600 0.32635900 0.67153200 1
Mn Mn4 1 0.97762600 0.65356000 0.32338100 1
Mn Mn5 1 0.99535300 0.00021100 0.99446700 1
O O6 1 0.80422800 0.36627800 0.43882000 1
O O7 1 0.80835600 0.03877700 0.76936800 1
O O8 1 0.80257200 0.70485000 0.09800400 1
O O9 1 0.69448700 0.20371400 0.10363500 1
O O10 1 0.69405100 0.53645900 0.76802600 1
O O11 1 0.69818100 0.87172200 0.43474100 1
O O12 1 0.30489600 0.12892000 0.56446200 1
O O13 1 0.30679700 0.46576100 0.23307300 1
O O14 1 0.30577900 0.79636900 0.89760800 1
O O15 1 0.19279100 0.29358700 0.89813200 1
F F16 1 0.19285000 0.63091800 0.56185100 1
F F17 1 0.20043900 0.96716600 0.23392100 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56448200
_cell_length_b 5.46589674
_cell_length_c 7.52851136
_cell_angle_alpha 86.05482157
_cell_angle_beta 88.73389693
_cell_angle_gamma 88.04432555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 187.23776093
_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 0.49483000 0.49598500 0.99821900 1.0
Mn Mn1 1 0.51431300 0.84290000 0.67103800 1.0
Mn Mn2 1 0.51563600 0.17646300 0.33972500 1.0
Mn Mn3 1 0.99681600 0.32635900 0.67153200 1.0
Mn Mn4 1 0.97762600 0.65356000 0.32338100 1.0
Mn Mn5 1 0.99535300 0.00021100 0.99446700 1.0
O O6 1 0.80422800 0.36627800 0.43882000 1.0
O O7 1 0.80835600 0.03877700 0.76936800 1.0
O O8 1 0.80257200 0.70485000 0.09800400 1.0
O O9 1 0.69448700 0.20371400 0.10363500 1.0
O O10 1 0.69405100 0.53645900 0.76802600 1.0
O O11 1 0.69818100 0.87172200 0.43474100 1.0
O O12 1 0.30489600 0.12892000 0.56446200 1.0
O O13 1 0.30679700 0.46576100 0.23307300 1.0
O O14 1 0.30577900 0.79636900 0.89760800 1.0
O O15 1 0.19279100 0.29358700 0.89813200 1.0
F F16 1 0.19285000 0.63091800 0.56185100 1.0
F F17 1 0.20043900 0.96716600 0.23392100 1.0
|
[
[
2.3465079875541734,
2.703133007592877,
7.7515320471178795
],
[
2.49725889967772,
4.593830079740386,
5.420773529578928
],
[
2.3844938077273237,
0.9617286004997365,
2.6759900568862536
],
[
4.607016253368809,
1.778666260521999,
5.278903357199365
],
[
4.577773732599555,
3.5619214460969597,
2.778957811476374
],
[
4.542199255962432,
0.0011499562781174773,
7.587322973255893
],
[
3.735282574499884,
1.9962259982763664,
3.5225168427860707
],
[
3.6957381727913674,
0.21133580377517258,
5.888306087702532
],
[
3.7880811933482508,
3.841453472185326,
1.0838375685586592
],
[
3.205514569347013,
1.1102473613290227,
0.926870171956335
],
[
3.262841746215846,
2.923717511860776,
6.053834933761959
],
[
3.3414541310021058,
4.7509108373133815,
3.6711920354820857
],
[
1.4143344618892832,
0.7026178359000245,
4.32879145059822
],
[
1.483056402523943,
2.5384113083046174,
1.9607912309976765
],
[
1.537346747024165,
4.340234745251835,
7.0879777505402854
],
[
0.932112507346928,
1.6000578854202643,
6.891448746515212
],
[
0.9925160747176229,
3.438521872404372,
4.4866175437780935
],
[
1.087088739148921,
5.271083477164777,
2.1450091088324053
]
] |
[
[
4.563367611326026,
0,
0.10085619576705267
],
[
0.17826505326111933,
5.4500297541112666,
0.3760643860169743
],
[
0,
0,
7.52851136
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.941902
| 0
| 0.057677
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1102438
|
mp-1102438
|
SmRu2
|
# generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30625197
_cell_length_b 5.30625197
_cell_length_c 9.12070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999967
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmRu2
_chemical_formula_sum 'Sm4 Ru8'
_cell_volume 222.40002314
_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 0.33333300 0.66666700 0.43232100 1
Sm Sm1 1 0.66666700 0.33333300 0.56767900 1
Sm Sm2 1 0.66666700 0.33333300 0.93232100 1
Sm Sm3 1 0.33333300 0.66666700 0.06767900 1
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
Ru Ru6 1 0.82896400 0.17103600 0.25000000 1
Ru Ru7 1 0.82896400 0.65792800 0.25000000 1
Ru Ru8 1 0.34207200 0.17103600 0.25000000 1
Ru Ru9 1 0.17103600 0.82896400 0.75000000 1
Ru Ru10 1 0.17103600 0.34207200 0.75000000 1
Ru Ru11 1 0.65792800 0.82896400 0.75000000 1
|
# generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30625197
_cell_length_b 5.30625197
_cell_length_c 9.12070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmRu2
_chemical_formula_sum 'Sm4 Ru8'
_cell_volume 222.40002212
_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 0.33333333 0.66666667 0.43232100 1.0
Sm Sm1 1 0.66666667 0.33333333 0.56767900 1.0
Sm Sm2 1 0.66666667 0.33333333 0.93232100 1.0
Sm Sm3 1 0.33333333 0.66666667 0.06767900 1.0
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.82896400 0.17103600 0.25000000 1.0
Ru Ru7 1 0.82896400 0.65792800 0.25000000 1.0
Ru Ru8 1 0.34207200 0.17103600 0.25000000 1.0
Ru Ru9 1 0.17103600 0.82896400 0.75000000 1.0
Ru Ru10 1 0.17103600 0.34207200 0.75000000 1.0
Ru Ru11 1 0.65792800 0.82896400 0.75000000 1.0
|
[
[
2.6531259982336555,
1.5317829990869223,
5.177633261374002
],
[
-1.2340822438678342e-15,
3.063565998173845,
3.9430727386260003
],
[
-1.2340822438678342e-15,
3.063565998173845,
0.6172802613740022
],
[
2.6531259982336555,
1.5317829990869223,
8.503425738626001
],
[
0,
0,
4.560353
],
[
0,
0,
0
],
[
-1.8881226120256117e-15,
1.5719402221909855,
6.840529500000001
],
[
-1.2917858235319821,
3.8093788861652746,
6.840529500000001
],
[
1.29178582353198,
3.809378886165275,
6.8405295000000015
],
[
2.6531259982336555,
3.023408775069782,
2.2801765000000014
],
[
3.9449118217656363,
0.7859701110954926,
2.2801765000000014
],
[
1.3613401747016742,
0.785970111095493,
2.2801765000000005
]
] |
[
[
5.306251996467311,
0,
1.50313885433539e-15
],
[
-2.653125998233657,
4.595348997260768,
3.249142245264919e-16
],
[
0,
0,
9.120706
]
] |
[
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.220214
| 0
| 0
| 194
| 194
|
[
"Ru",
"Sm"
] |
mp-1206020
|
mp-1206020
|
K2Ce(CuS2)2
|
# generated using pymatgen
data_K2Ce(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50343587
_cell_length_b 7.50343587
_cell_length_c 7.55380484
_cell_angle_alpha 70.80744022
_cell_angle_beta 70.80744022
_cell_angle_gamma 30.88058439
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ce(CuS2)2
_chemical_formula_sum 'K2 Ce1 Cu2 S4'
_cell_volume 205.19351856
_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 0.86325500 0.86325500 0.56264400 1
K K1 1 0.13674500 0.13674500 0.43735600 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.67928800 0.67928800 0.01417800 1
Cu Cu4 1 0.32071200 0.32071200 0.98582200 1
S S5 1 0.79915900 0.79915900 0.17214700 1
S S6 1 0.20084100 0.20084100 0.82785300 1
S S7 1 0.52128100 0.52128100 0.23534700 1
S S8 1 0.47871900 0.47871900 0.76465300 1
|
# generated using pymatgen
data_K2Ce(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.46525000
_cell_length_b 3.99534000
_cell_length_c 7.55380484
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94105117
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ce(CuS2)2
_chemical_formula_sum 'K4 Ce2 Cu4 S8'
_cell_volume 410.38703744
_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 0.13674500 0.00000000 0.56264400 1.0
K K1 1 0.36325500 0.50000000 0.43735600 1.0
K K2 1 0.63674500 0.50000000 0.56264400 1.0
K K3 1 0.86325500 0.00000000 0.43735600 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.32071200 0.00000000 0.01417800 1.0
Cu Cu7 1 0.17928800 0.50000000 0.98582200 1.0
Cu Cu8 1 0.82071200 0.50000000 0.01417800 1.0
Cu Cu9 1 0.67928800 0.00000000 0.98582200 1.0
S S10 1 0.20084100 0.00000000 0.17214700 1.0
S S11 1 0.29915900 0.50000000 0.82785300 1.0
S S12 1 0.47871900 0.00000000 0.23534700 1.0
S S13 1 0.02128100 0.50000000 0.76465300 1.0
S S14 1 0.70084100 0.50000000 0.17214700 1.0
S S15 1 0.79915900 0.00000000 0.82785300 1.0
S S16 1 0.97871900 0.50000000 0.23534700 1.0
S S17 1 0.52128100 0.00000000 0.76465300 1.0
|
[
[
-1.736263560204681e-15,
1.8594546315738396,
3.5754825613417913
],
[
1.9976700004681476,
4.939531187190432,
1.5116126766428961
],
[
0,
0,
0
],
[
-7.925800655427335e-16,
4.361032679815054,
-1.4751088947415494
],
[
1.9976700004681478,
2.437953138949218,
6.5622041327262375
],
[
-4.0039173176060843e-16,
2.7310302216528717,
0.3095319954347653
],
[
1.9976700004681478,
4.0679555971114025,
4.777563242549921
],
[
-8.630975374099313e-16,
6.509607384346029,
-0.5839562002548562
],
[
1.9976700004681471,
0.2893784344182442,
5.671051438239544
]
] |
[
[
3.995340000936296,
0,
2.446440171826009e-16
],
[
-1.997670000468148,
6.798985818764273,
-2.4667096020153116
],
[
0,
0,
7.55380484
]
] |
[
19,
19,
58,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.41253
| 0.5706
| 0
| 12
| 12
|
[
"Ce",
"Cu",
"K",
"S"
] |
mp-588
|
mp-588
|
GaF3
|
# generated using pymatgen
data_GaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30939000
_cell_length_b 5.30939000
_cell_length_c 5.30938929
_cell_angle_alpha 57.28069735
_cell_angle_beta 57.28069735
_cell_angle_gamma 57.28070027
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaF3
_chemical_formula_sum 'Ga2 F6'
_cell_volume 99.20598428
_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
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.64102300 0.25000000 0.85897700 1
F F3 1 0.85897700 0.64102300 0.25000000 1
F F4 1 0.75000000 0.14102300 0.35897700 1
F F5 1 0.14102300 0.35897700 0.75000000 1
F F6 1 0.35897700 0.75000000 0.14102300 1
F F7 1 0.25000000 0.85897700 0.64102300 1
|
# generated using pymatgen
data_GaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08968771
_cell_length_b 5.08968771
_cell_length_c 13.26619075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaF3
_chemical_formula_sum 'Ga6 F18'
_cell_volume 297.61796366
_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
Ga Ga0 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga2 1 1.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga4 1 0.66666667 0.33333333 0.83333333 1.0
Ga Ga5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.39102300 0.39102300 0.25000000 1.0
F F7 1 0.60897700 0.00000000 0.25000000 1.0
F F8 1 0.66666667 0.72435633 0.08333333 1.0
F F9 1 0.05768967 0.33333333 0.08333333 1.0
F F10 1 0.27564367 0.94231033 0.08333333 1.0
F F11 1 0.00000000 0.60897700 0.25000000 1.0
F F12 1 0.05768967 0.72435633 0.58333333 1.0
F F13 1 0.27564367 0.33333333 0.58333333 1.0
F F14 1 0.33333333 0.05768967 0.41666667 1.0
F F15 1 0.72435633 0.66666667 0.41666667 1.0
F F16 1 0.94231033 0.27564367 0.41666667 1.0
F F17 1 0.66666667 0.94231033 0.58333333 1.0
F F18 1 0.72435633 0.05768967 0.91666667 1.0
F F19 1 0.94231033 0.66666667 0.91666667 1.0
F F20 1 0.00000000 0.39102300 0.75000000 1.0
F F21 1 0.39102300 0.00000000 0.75000000 1.0
F F22 1 0.60897700 0.60897700 0.75000000 1.0
F F23 1 0.33333333 0.27564367 0.91666667 1.0
|
[
[
3.0171293698402586,
2.091476347253463,
5.094232327392015
],
[
0,
0,
0
],
[
2.1214214431296856,
2.6813688850909125,
3.50103150687798
],
[
4.209701517356374,
3.5930601566694755,
4.986653846088023
],
[
1.8054289057256714,
3.137214520880194,
6.155726151877982
],
[
1.8245572223241435,
0.5898925378374501,
5.201810808696008
],
[
3.912837296550831,
1.5015838094160123,
6.68743314790605
],
[
4.228829833954847,
1.0457381736267315,
4.032738502906049
]
] |
[
[
4.466942345991255,
0,
2.4395376823920154
],
[
1.5673163936892622,
4.182952694506925,
2.439537682392016
],
[
0,
0,
5.30938929
]
] |
[
31,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.929444
| 4.8361
| 0
| 167
| 167
|
[
"F",
"Ga"
] |
mp-754103
|
mp-754103
|
CaNiO3
|
# generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19501615
_cell_length_b 5.19501615
_cell_length_c 4.78897200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000189
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNiO3
_chemical_formula_sum 'Ca2 Ni2 O6'
_cell_volume 111.93005701
_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 0.33333300 0.66666700 0.26552500 1
Ca Ca1 1 0.66666700 0.33333300 0.76552500 1
Ni Ni2 1 0.00000000 0.00000000 0.98547700 1
Ni Ni3 1 0.00000000 0.00000000 0.48547700 1
O O4 1 0.15921700 0.84078300 0.73384400 1
O O5 1 0.15921700 0.31843500 0.73384400 1
O O6 1 0.31843500 0.15921700 0.23384400 1
O O7 1 0.68156500 0.84078300 0.73384400 1
O O8 1 0.84078300 0.68156500 0.23384400 1
O O9 1 0.84078300 0.15921700 0.23384400 1
|
# generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19501615
_cell_length_b 5.19501615
_cell_length_c 4.78897200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNiO3
_chemical_formula_sum 'Ca2 Ni2 O6'
_cell_volume 111.93005922
_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 0.33333333 0.66666667 0.26552500 1.0
Ca Ca1 1 0.66666667 0.33333333 0.76552500 1.0
Ni Ni2 1 0.00000000 0.00000000 0.98547700 1.0
Ni Ni3 1 0.00000000 0.00000000 0.48547700 1.0
O O4 1 0.15921700 0.84078300 0.73384400 1.0
O O5 1 0.15921700 0.31843400 0.73384400 1.0
O O6 1 0.31843400 0.15921700 0.23384400 1.0
O O7 1 0.68156600 0.84078300 0.73384400 1.0
O O8 1 0.84078300 0.68156600 0.23384400 1.0
O O9 1 0.84078300 0.15921700 0.23384400 1.0
|
[
[
3.5173802097000015,
2.999343915524766,
9.893852815523523e-8
],
[
1.1228942097000008,
1.499671957762383,
2.597508124469264
],
[
0.06955024035599977,
0,
4.25872396159521e-18
],
[
2.4640362403560006,
0,
1.5087870473675271e-16
],
[
1.2746136316320014,
3.7826960629899884,
1.3568058702469235
],
[
1.2746136316320014,
3.782696062989989,
-1.3568004256732762
],
[
3.669099631632002,
3.0663717536769552,
2.5975055786414813
],
[
1.2746136316320003,
1.4326441196101931,
0.000002644766310489392
],
[
3.669099631632001,
0.7163198102971606,
3.9543086490810686
],
[
3.669099631632001,
0.7163198102971606,
1.2407023531608692
]
] |
[
[
4.788972,
0,
2.932399615503149e-16
],
[
1.7224791348442671e-15,
4.499015873287148,
-2.597507926592208
],
[
0,
0,
5.19501615
]
] |
[
20,
20,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.752744
| 1.3106
| 0.07266
| 186
| 186
|
[
"Ca",
"Ni",
"O"
] |
mp-510065
|
mp-510065
|
CsNdHgSe3
|
# generated using pymatgen
data_CsNdHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47573609
_cell_length_b 8.47573609
_cell_length_c 11.41265500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.84600538
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdHgSe3
_chemical_formula_sum 'Cs2 Nd2 Hg2 Se6'
_cell_volume 411.83859261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.74364300 0.25635700 0.25000000 1
Cs Cs1 1 0.25635700 0.74364300 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1
Hg Hg4 1 0.54393100 0.45606900 0.75000000 1
Hg Hg5 1 0.45606900 0.54393100 0.25000000 1
Se Se6 1 0.37864500 0.62135500 0.45292100 1
Se Se7 1 0.06126500 0.93873500 0.25000000 1
Se Se8 1 0.93873500 0.06126500 0.75000000 1
Se Se9 1 0.62135500 0.37864500 0.54707900 1
Se Se10 1 0.37864500 0.62135500 0.04707900 1
Se Se11 1 0.62135500 0.37864500 0.95292100 1
|
# generated using pymatgen
data_CsNdHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40936400
_cell_length_b 16.36795400
_cell_length_c 11.41265500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdHgSe3
_chemical_formula_sum 'Cs4 Nd4 Hg4 Se12'
_cell_volume 823.67718532
_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 0.00000000 0.25635700 0.75000000 1.0
Cs Cs1 1 0.50000000 0.24364300 0.25000000 1.0
Cs Cs2 1 0.50000000 0.75635700 0.75000000 1.0
Cs Cs3 1 0.00000000 0.74364300 0.25000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg8 1 0.00000000 0.45606900 0.25000000 1.0
Hg Hg9 1 0.50000000 0.04393100 0.75000000 1.0
Hg Hg10 1 0.50000000 0.95606900 0.25000000 1.0
Hg Hg11 1 0.00000000 0.54393100 0.75000000 1.0
Se Se12 1 0.50000000 0.12135500 0.54707900 1.0
Se Se13 1 0.50000000 0.43873500 0.75000000 1.0
Se Se14 1 0.00000000 0.06126500 0.25000000 1.0
Se Se15 1 0.00000000 0.37864500 0.45292100 1.0
Se Se16 1 0.50000000 0.12135500 0.95292100 1.0
Se Se17 1 0.00000000 0.37864500 0.04707900 1.0
Se Se18 1 0.00000000 0.62135500 0.54707900 1.0
Se Se19 1 0.00000000 0.93873500 0.75000000 1.0
Se Se20 1 0.50000000 0.56126500 0.25000000 1.0
Se Se21 1 0.50000000 0.87864500 0.45292100 1.0
Se Se22 1 0.00000000 0.62135500 0.95292100 1.0
Se Se23 1 0.50000000 0.87864500 0.04707900 1.0
|
[
[
-9.631662298249073e-16,
4.196039583864966,
8.55949125
],
[
2.204682000116633,
3.9879374166947357,
2.8531637500000016
],
[
0,
0,
0
],
[
0,
0,
5.7063275
],
[
-1.6690519949383377e-15,
7.464916413336526,
2.853163750000001
],
[
2.204682000116634,
0.7190605872231769,
8.55949125
],
[
2.2046820001166334,
1.9863330578058456,
6.243623884745
],
[
2.2046820001166325,
7.181194298681123,
8.559491250000002
],
[
-4.4190624754942298e-16,
1.0027827018785795,
2.85316375
],
[
-1.887140674201552e-15,
6.1976439427538565,
5.169031115255001
],
[
2.2046820001166334,
1.9863330578058456,
10.875358615255003
],
[
-1.887140674201552e-15,
6.1976439427538565,
0.5372963847450007
]
] |
[
[
4.409364000233269,
0,
1.249071162860514e-15
],
[
-2.204682000116636,
8.183977000559702,
5.189891536518101e-16
],
[
0,
0,
11.412655
]
] |
[
55,
55,
60,
60,
80,
80,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.467347
| 1.3539
| 0
| 63
| 63
|
[
"Cs",
"Hg",
"Nd",
"Se"
] |
mp-1189692
|
mp-1189692
|
Cr5Si3B
|
# generated using pymatgen
data_Cr5Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02039500
_cell_length_b 7.02039489
_cell_length_c 4.70745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5Si3B
_chemical_formula_sum 'Cr10 Si6 B2'
_cell_volume 200.92785709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666700 0.33333300 0.50000000 1
Cr Cr1 1 0.33333300 0.66666700 0.50000000 1
Cr Cr2 1 0.33333300 0.66666700 0.00000000 1
Cr Cr3 1 0.66666700 0.33333300 0.00000000 1
Cr Cr4 1 0.75423800 0.75423800 0.25000000 1
Cr Cr5 1 0.24576200 0.00000000 0.25000000 1
Cr Cr6 1 0.00000000 0.24576200 0.25000000 1
Cr Cr7 1 0.24576200 0.24576200 0.75000000 1
Cr Cr8 1 0.75423800 0.00000000 0.75000000 1
Cr Cr9 1 0.00000000 0.75423800 0.75000000 1
Si Si10 1 0.40071900 0.40071900 0.25000000 1
Si Si11 1 0.59928100 0.00000000 0.25000000 1
Si Si12 1 0.00000000 0.59928100 0.25000000 1
Si Si13 1 0.59928100 0.59928100 0.75000000 1
Si Si14 1 0.40071900 0.00000000 0.75000000 1
Si Si15 1 0.00000000 0.40071900 0.75000000 1
B B16 1 0.00000000 0.00000000 0.50000000 1
B B17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cr5Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02039494
_cell_length_b 7.02039494
_cell_length_c 4.70745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5Si3B
_chemical_formula_sum 'Cr10 Si6 B2'
_cell_volume 200.92786764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666667 0.33333333 0.50000000 1.0
Cr Cr1 1 0.33333333 0.66666667 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.00000000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.00000000 1.0
Cr Cr4 1 0.75423800 0.75423800 0.25000000 1.0
Cr Cr5 1 0.24576200 0.00000000 0.25000000 1.0
Cr Cr6 1 0.00000000 0.24576200 0.25000000 1.0
Cr Cr7 1 0.24576200 0.24576200 0.75000000 1.0
Cr Cr8 1 0.75423800 0.00000000 0.75000000 1.0
Cr Cr9 1 0.00000000 0.75423800 0.75000000 1.0
Si Si10 1 0.40071900 0.40071900 0.25000000 1.0
Si Si11 1 0.59928100 0.00000000 0.25000000 1.0
Si Si12 1 0.00000000 0.59928100 0.25000000 1.0
Si Si13 1 0.59928100 0.59928100 0.75000000 1.0
Si Si14 1 0.40071900 0.00000000 0.75000000 1.0
Si Si15 1 0.00000000 0.40071900 0.75000000 1.0
B B16 1 0.00000000 0.00000000 0.50000000 1.0
B B17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.353729000000001,
2.0266133647292928,
3.5101976483240636
],
[
2.3537290000000013,
4.053226729458584,
4.0664812813207773e-7
],
[
4.707458000000002,
4.053226729458584,
4.0664812813207773e-7
],
[
4.707458000000001,
2.0266133647292928,
3.5101976483240636
],
[
3.5305935000000006,
1.4941936612278015,
6.157721895429894
],
[
3.530593500000002,
4.5856464329600755,
2.647524760586117
],
[
3.5305935000000024,
6.079840094187875,
-1.7848505460716264
],
[
1.1768645000000018,
4.585646432960075,
4.372871049542297
],
[
1.1768645000000006,
1.4941936612278022,
0.8626732943860748
],
[
1.1768645000000022,
6.079840094187874,
1.7848517660160133
],
[
3.5305935000000015,
3.6435326514850046,
4.9168006205077
],
[
3.530593500000001,
2.436307442702872,
1.4066030543904016
],
[
3.5305935000000024,
6.079840094187875,
0.6969924350462828
],
[
1.1768645000000004,
2.436307442702872,
5.613792324464491
],
[
1.1768645000000013,
3.6435326514850046,
2.1035950005817905
],
[
1.1768645000000022,
6.079840094187875,
-0.6969912151018968
],
[
2.353729,
0,
1.4412433429551501e-16
],
[
0,
0,
0
]
] |
[
[
4.707458,
0,
2.8824866859103003e-16
],
[
2.3277085479088776e-15,
6.079840094187875,
-3.5101968350278066
],
[
0,
0,
7.0203948899999995
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
5,
5
] |
[
1,
1,
1
] | -0.310608
| 0
| 0.058724
| 193
| 193
|
[
"B",
"Cr",
"Si"
] |
mp-1188281
|
mp-1188281
|
Cs5Te3
|
# generated using pymatgen
data_Cs5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27240061
_cell_length_b 11.27240061
_cell_length_c 11.27240061
_cell_angle_alpha 95.79686837
_cell_angle_beta 95.79686837
_cell_angle_gamma 142.93917362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Te3
_chemical_formula_sum 'Cs10 Te6'
_cell_volume 818.47009999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.27571100 0.59044800 0.86615900 1
Cs Cs1 1 0.72428900 0.40955200 0.13384100 1
Cs Cs2 1 0.40955200 0.27571100 0.68526300 1
Cs Cs3 1 0.59044800 0.72428900 0.31473700 1
Cs Cs4 1 0.08771700 0.78122200 0.86893900 1
Cs Cs5 1 0.91228300 0.21877800 0.13106100 1
Cs Cs6 1 0.21877800 0.08771700 0.30649500 1
Cs Cs7 1 0.78122200 0.91228300 0.69350500 1
Cs Cs8 1 0.25000000 0.75000000 0.50000000 1
Cs Cs9 1 0.75000000 0.25000000 0.50000000 1
Te Te10 1 0.69757100 0.69757100 0.00000000 1
Te Te11 1 0.30242900 0.30242900 0.00000000 1
Te Te12 1 0.34298800 0.84538500 0.18837300 1
Te Te13 1 0.65701200 0.15461500 0.81162700 1
Te Te14 1 0.15461500 0.34298800 0.49760400 1
Te Te15 1 0.84538500 0.65701200 0.50239600 1
|
# generated using pymatgen
data_Cs5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.11509200
_cell_length_b 15.11509200
_cell_length_c 7.16491800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Te3
_chemical_formula_sum 'Cs20 Te12'
_cell_volume 1636.94019869
_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 0.59044800 0.27571100 0.00000000 1.0
Cs Cs1 1 0.40955200 0.72428900 0.00000000 1.0
Cs Cs2 1 0.77571100 0.90955200 0.50000000 1.0
Cs Cs3 1 0.22428900 0.09044800 0.50000000 1.0
Cs Cs4 1 0.78122200 0.08771700 0.00000000 1.0
Cs Cs5 1 0.21877800 0.91228300 0.00000000 1.0
Cs Cs6 1 0.58771700 0.71877800 0.50000000 1.0
Cs Cs7 1 0.41228300 0.28122200 0.50000000 1.0
Cs Cs8 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs9 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs10 1 0.09044800 0.77571100 0.50000000 1.0
Cs Cs11 1 0.90955200 0.22428900 0.50000000 1.0
Cs Cs12 1 0.27571100 0.40955200 0.00000000 1.0
Cs Cs13 1 0.72428900 0.59044800 0.00000000 1.0
Cs Cs14 1 0.28122200 0.58771700 0.50000000 1.0
Cs Cs15 1 0.71877800 0.41228300 0.50000000 1.0
Cs Cs16 1 0.08771700 0.21877800 0.00000000 1.0
Cs Cs17 1 0.91228300 0.78122200 0.00000000 1.0
Cs Cs18 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs19 1 0.00000000 0.50000000 0.75000000 1.0
Te Te20 1 0.00000000 0.00000000 0.30242900 1.0
Te Te21 1 0.00000000 0.00000000 0.69757100 1.0
Te Te22 1 0.34538500 0.84298800 0.50000000 1.0
Te Te23 1 0.65461500 0.15701200 0.50000000 1.0
Te Te24 1 0.34298800 0.15461500 0.00000000 1.0
Te Te25 1 0.65701200 0.84538500 0.00000000 1.0
Te Te26 1 0.50000000 0.50000000 0.80242900 1.0
Te Te27 1 0.50000000 0.50000000 0.19757100 1.0
Te Te28 1 0.84538500 0.34298800 0.00000000 1.0
Te Te29 1 0.15461500 0.65701200 0.00000000 1.0
Te Te30 1 0.84298800 0.65461500 0.50000000 1.0
Te Te31 1 0.15701200 0.34538500 0.50000000 1.0
|
[
[
7.862529075522109,
9.257493575663535,
10.359966064984178
],
[
2.327651159579194,
1.430490473066011,
4.328036843427651
],
[
6.338832185720564,
7.324080013184555,
3.63339502655523
],
[
3.851348049380739,
3.363904035544991,
11.054607881856603
],
[
9.14910047141185,
9.287206171319005,
6.521581714566483
],
[
1.0410797636894529,
1.4007778774105433,
8.166421193845348
],
[
6.348275086461647,
3.2758136710153627,
3.605222877786642
],
[
3.841905148639657,
7.412170377714185,
11.082780030625191
],
[
3.396726744862627,
5.343992024364773,
6.7747344044132465
],
[
6.793453490238677,
5.343992024364773,
7.9132685039985855
],
[
4.738916144997435,
3.0703830851960974e-16,
1.588416740763688
],
[
5.451264090103869,
10.687984048729547,
13.099586167648145
],
[
5.1032320718793125,
2.0133276192113314,
7.319710576287707
],
[
5.086948163221991,
8.674656429518215,
7.368292332124124
],
[
7.433301700721115,
5.318383614584017,
11.640520834298968
],
[
2.7568785343801894,
5.369600434145529,
3.0474820741128643
]
] |
[
[
6.793453490752101,
0,
2.2770681991706754
],
[
3.3967267443492024,
10.687984048729547,
1.138534099241156
],
[
0,
0,
11.27240061
]
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.113399
| 0.9409
| 0.00043
| 87
| 87
|
[
"Cs",
"Te"
] |
mp-865001
|
mp-865001
|
HfScOs2
|
# generated using pymatgen
data_HfScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57700179
_cell_length_b 4.57700179
_cell_length_c 4.57700179
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScOs2
_chemical_formula_sum 'Hf1 Sc1 Os2'
_cell_volume 67.79977423
_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.25000000 0.25000000 0.25000000 1
Os Os3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285801
_cell_length_b 6.47285801
_cell_length_c 6.47285801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScOs2
_chemical_formula_sum 'Hf4 Sc4 Os8'
_cell_volume 271.19909773
_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
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.75000000 1.0
Os Os9 1 0.75000000 0.25000000 0.25000000 1.0
Os Os10 1 0.75000000 0.75000000 0.25000000 1.0
Os Os11 1 0.75000000 0.75000000 0.75000000 1.0
Os Os12 1 0.25000000 0.25000000 0.25000000 1.0
Os Os13 1 0.25000000 0.25000000 0.75000000 1.0
Os Os14 1 0.25000000 0.75000000 0.75000000 1.0
Os Os15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6425332155378993,
1.8685531562175406,
4.57700179
],
[
0,
0,
0
],
[
3.963799823306848,
2.802829734326311,
6.865502684999999
],
[
1.3212666077689492,
0.9342765781087707,
2.2885008950000003
]
] |
[
[
3.9637998233068483,
0,
2.2885008949999994
],
[
1.3212666077689483,
3.737106312435081,
2.288500895
],
[
0,
0,
4.577001789999999
]
] |
[
72,
21,
76,
76
] |
[
1,
1,
1
] | -0.564751
| 0
| 0
| 225
| 225
|
[
"Hf",
"Sc",
"Os"
] |
mp-1105692
|
mp-1105692
|
Tl2Hg3Se4
|
# generated using pymatgen
data_Tl2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20076817
_cell_length_b 7.20076817
_cell_length_c 13.86994266
_cell_angle_alpha 67.01419697
_cell_angle_beta 67.01419697
_cell_angle_gamma 58.56046733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3Se4
_chemical_formula_sum 'Tl4 Hg6 Se8'
_cell_volume 548.66199933
_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
Tl Tl0 1 0.08828400 0.25387800 0.94818700 1
Tl Tl1 1 0.74612200 0.91171600 0.55181300 1
Tl Tl2 1 0.91171600 0.74612200 0.05181300 1
Tl Tl3 1 0.25387800 0.08828400 0.44818700 1
Hg Hg4 1 0.13298900 0.86701100 0.25000000 1
Hg Hg5 1 0.86701100 0.13298900 0.75000000 1
Hg Hg6 1 0.55683600 0.32210900 0.15254600 1
Hg Hg7 1 0.67789100 0.44316400 0.34745400 1
Hg Hg8 1 0.44316400 0.67789100 0.84745400 1
Hg Hg9 1 0.32210900 0.55683600 0.65254600 1
Se Se10 1 0.71748400 0.92150300 0.25990900 1
Se Se11 1 0.07849700 0.28251600 0.24009100 1
Se Se12 1 0.28251600 0.07849700 0.74009100 1
Se Se13 1 0.92150300 0.71748400 0.75990900 1
Se Se14 1 0.26391900 0.54706400 0.43004200 1
Se Se15 1 0.45293600 0.73608100 0.06995800 1
Se Se16 1 0.73608100 0.45293600 0.56995800 1
Se Se17 1 0.54706400 0.26391900 0.93004200 1
|
# generated using pymatgen
data_Tl2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.56156799
_cell_length_b 7.04352600
_cell_length_c 13.86994266
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.59636476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3Se4
_chemical_formula_sum 'Tl8 Hg12 Se16'
_cell_volume 1097.32399766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.82891900 0.08279700 0.94818700 1.0
Tl Tl1 1 0.67108100 0.58279700 0.55181300 1.0
Tl Tl2 1 0.17108100 0.91720300 0.05181300 1.0
Tl Tl3 1 0.32891900 0.41720300 0.44818700 1.0
Tl Tl4 1 0.32891900 0.58279700 0.94818700 1.0
Tl Tl5 1 0.17108100 0.08279700 0.55181300 1.0
Tl Tl6 1 0.67108100 0.41720300 0.05181300 1.0
Tl Tl7 1 0.82891900 0.91720300 0.44818700 1.0
Hg Hg8 1 0.50000000 0.36701100 0.25000000 1.0
Hg Hg9 1 0.50000000 0.63298900 0.75000000 1.0
Hg Hg10 1 0.56052750 0.88263650 0.15254600 1.0
Hg Hg11 1 0.43947250 0.88263650 0.34745400 1.0
Hg Hg12 1 0.43947250 0.11736350 0.84745400 1.0
Hg Hg13 1 0.56052750 0.11736350 0.65254600 1.0
Hg Hg14 1 0.00000000 0.86701100 0.25000000 1.0
Hg Hg15 1 0.00000000 0.13298900 0.75000000 1.0
Hg Hg16 1 0.06052750 0.38263650 0.15254600 1.0
Hg Hg17 1 0.93947250 0.38263650 0.34745400 1.0
Hg Hg18 1 0.93947250 0.61736350 0.84745400 1.0
Hg Hg19 1 0.06052750 0.61736350 0.65254600 1.0
Se Se20 1 0.18050650 0.10200950 0.25990900 1.0
Se Se21 1 0.31949350 0.60200950 0.24009100 1.0
Se Se22 1 0.81949350 0.89799050 0.74009100 1.0
Se Se23 1 0.68050650 0.39799050 0.75990900 1.0
Se Se24 1 0.59450850 0.14157250 0.43004200 1.0
Se Se25 1 0.40549150 0.14157250 0.06995800 1.0
Se Se26 1 0.40549150 0.85842750 0.56995800 1.0
Se Se27 1 0.59450850 0.85842750 0.93004200 1.0
Se Se28 1 0.68050650 0.60200950 0.25990900 1.0
Se Se29 1 0.81949350 0.10200950 0.24009100 1.0
Se Se30 1 0.31949350 0.39799050 0.74009100 1.0
Se Se31 1 0.18050650 0.89799050 0.75990900 1.0
Se Se32 1 0.09450850 0.64157250 0.43004200 1.0
Se Se33 1 0.90549150 0.64157250 0.06995800 1.0
Se Se34 1 0.90549150 0.35842750 0.56995800 1.0
Se Se35 1 0.09450850 0.35842750 0.93004200 1.0
|
[
[
4.1173780639509525,
4.457091242546039,
13.420522009616658
],
[
8.847258261779993,
4.963929602656826,
9.65626086455904
],
[
6.036259443845546,
1.8235893209225391,
2.3929296936502076
],
[
1.3063792460165056,
1.316750960811751,
6.157190838707825
],
[
8.408054385540952,
4.710510422601432,
5.638823055859076
],
[
1.7455831222555473,
1.5701701408671442,
10.174628647407788
],
[
5.454105433728222,
6.082895651844388,
3.551763443662727
],
[
4.798093607429584,
3.338125193358477,
5.86201672797877
],
[
4.699532074068276,
0.19778491162418854,
12.261688259604139
],
[
5.355543900366914,
2.9425553701101,
9.951434975288095
],
[
6.585314566341752,
0.6350019276889275,
5.224684059706976
],
[
3.2616945713932104,
2.5053383540453615,
4.036569162036595
],
[
3.568322941454747,
5.6456786357796505,
10.588767643559889
],
[
6.8919429364032885,
3.775342209423217,
11.77688254123027
],
[
6.270521042329984,
4.766879530658563,
7.353435852671085
],
[
7.490600392198295,
4.654141314544303,
3.0567262322620667
],
[
3.883116465466515,
1.513801032810014,
8.460015850595779
],
[
2.663037115598204,
1.6265392489242745,
12.756725471004799
]
] |
[
[
6.775655747695323,
0,
1.9239926338779765
],
[
3.377981760101176,
6.280680563468577,
0.9966710220413523
],
[
0,
0,
12.892788047347537
]
] |
[
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.468747
| 1.3491
| 0
| 15
| 15
|
[
"Hg",
"Se",
"Tl"
] |
mp-10659
|
mp-10659
|
Ho
|
# generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79805432
_cell_length_b 8.79805432
_cell_length_c 8.79805372
_cell_angle_alpha 23.24551338
_cell_angle_beta 23.24551338
_cell_angle_gamma 23.24550854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_chemical_formula_sum Ho3
_cell_volume 93.12719381
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.77794100 0.77794100 0.77794100 1
Ho Ho2 1 0.22205900 0.22205900 0.22205900 1
|
# generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54503431
_cell_length_b 3.54503431
_cell_length_c 25.67002142
_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 Ho9
_cell_volume 279.38156588
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.77794100 1.0
Ho Ho2 1 0.33333333 0.66666667 0.88872567 1.0
Ho Ho3 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho4 1 0.66666667 0.33333333 0.11127433 1.0
Ho Ho5 1 0.00000000 0.00000000 0.22205900 1.0
Ho Ho6 1 0.33333333 0.66666667 0.66666667 1.0
Ho Ho7 1 0.33333333 0.66666667 0.44460767 1.0
Ho Ho8 1 0.66666667 0.33333333 0.55539233 1.0
|
[
[
0,
0,
0
],
[
3.9947794568067643,
2.3714485910758687,
6.972282557865841
],
[
1.1402879285177838,
0.6769170190100746,
3.2541847884083888
]
] |
[
[
3.472344885531103,
0,
0.7142068131371141
],
[
1.6627224997934453,
3.0483656100859435,
0.7142068131371141
],
[
0,
0,
8.79805372
]
] |
[
67,
67,
67
] |
[
1,
1,
1
] | 0
| 0
| 0
| 166
| 166
|
[
"Ho"
] |
mp-1038887
|
mp-1038887
|
CeMg
|
# generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19606075
_cell_length_b 6.19606075
_cell_length_c 6.19606060
_cell_angle_alpha 29.02248653
_cell_angle_beta 29.02248653
_cell_angle_gamma 29.02248993
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce1 Mg1'
_cell_volume 49.52349753
_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10509381
_cell_length_b 3.10509381
_cell_length_c 17.79313610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce3 Mg3'
_cell_volume 148.57049901
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg3 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg4 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg5 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0,
0,
0
],
[
2.2041825257453396,
1.329448173660431,
3.8760734051772805
]
] |
[
[
3.0060364674244213,
0,
0.7780431051772809
],
[
1.4023285840662578,
2.658896347320862,
0.7780431051772803
],
[
0,
0,
6.1960606
]
] |
[
58,
12
] |
[
1,
1,
1
] | 0.011694
| 0
| 0.030499
| 166
| 166
|
[
"Ce",
"Mg"
] |
mp-1212898
|
mp-1212898
|
DySiNi
|
# generated using pymatgen
data_DySiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18156700
_cell_length_b 6.87593100
_cell_length_c 7.08134900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiNi
_chemical_formula_sum 'Dy4 Si4 Ni4'
_cell_volume 203.60412311
_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 0.75000000 0.01451200 0.29995400 1
Dy Dy1 1 0.25000000 0.98548800 0.70004600 1
Dy Dy2 1 0.25000000 0.48548800 0.79995400 1
Dy Dy3 1 0.75000000 0.51451200 0.20004600 1
Si Si4 1 0.75000000 0.69064200 0.59246700 1
Si Si5 1 0.25000000 0.30935800 0.40753300 1
Si Si6 1 0.25000000 0.80935800 0.09246700 1
Si Si7 1 0.75000000 0.19064200 0.90753300 1
Ni Ni8 1 0.75000000 0.81961800 0.92131200 1
Ni Ni9 1 0.25000000 0.18038200 0.07868800 1
Ni Ni10 1 0.25000000 0.68038200 0.42131200 1
Ni Ni11 1 0.75000000 0.31961800 0.57868800 1
|
# generated using pymatgen
data_DySiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18156700
_cell_length_b 6.87593100
_cell_length_c 7.08134900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiNi
_chemical_formula_sum 'Dy4 Si4 Ni4'
_cell_volume 203.60412311
_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 0.75000000 0.01451200 0.70004600 1.0
Dy Dy1 1 0.25000000 0.98548800 0.29995400 1.0
Dy Dy2 1 0.25000000 0.48548800 0.20004600 1.0
Dy Dy3 1 0.75000000 0.51451200 0.79995400 1.0
Si Si4 1 0.75000000 0.69064200 0.40753300 1.0
Si Si5 1 0.25000000 0.30935800 0.59246700 1.0
Si Si6 1 0.25000000 0.80935800 0.90753300 1.0
Si Si7 1 0.75000000 0.19064200 0.09246700 1.0
Ni Ni8 1 0.75000000 0.81961800 0.07868800 1.0
Ni Ni9 1 0.25000000 0.18038200 0.92131200 1.0
Ni Ni10 1 0.25000000 0.68038200 0.57868800 1.0
Ni Ni11 1 0.75000000 0.31961800 0.42131200 1.0
|
[
[
3.13617525,
0.099783510672,
2.124078957946
],
[
1.0453917499999996,
6.776147489327999,
4.957270042054001
],
[
1.0453917499999998,
3.3381819893279996,
5.664753457946001
],
[
3.13617525,
3.5377490106719995,
1.4165955420540004
],
[
3.1361752499999995,
4.748806737701999,
4.1954655979830004
],
[
1.0453917499999998,
2.127124262298,
2.8858834020170003
],
[
1.0453917499999996,
5.565089762298,
0.6547910979830004
],
[
3.13617525,
1.310841237702,
6.4265579020170005
],
[
3.1361752499999995,
5.635636814358,
6.524131809888001
],
[
1.04539175,
1.2402941856419998,
0.5572171901120001
],
[
1.0453917499999998,
4.678259685642,
2.9834573098880006
],
[
3.13617525,
2.197671314358,
4.097891690112
]
] |
[
[
4.181567,
0,
2.5604713209851004e-16
],
[
-4.2102934451540297e-16,
6.875931,
4.2102934451540297e-16
],
[
0,
0,
7.081349
]
] |
[
66,
66,
66,
66,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.787894
| 0
| 0
| 62
| 62
|
[
"Dy",
"Ni",
"Si"
] |
mp-1063245
|
mp-1063245
|
Sr2Rh
|
# generated using pymatgen
data_Sr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20613590
_cell_length_b 5.20613590
_cell_length_c 5.20613590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Rh
_chemical_formula_sum 'Sr2 Rh1'
_cell_volume 99.77724417
_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36258800
_cell_length_b 7.36258800
_cell_length_c 7.36258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Rh
_chemical_formula_sum 'Sr8 Rh4'
_cell_volume 399.10897624
_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 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh10 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5028819816513865,
1.0626980405487716,
2.603067949999999
],
[
4.508645944954161,
3.1880941216463174,
7.8092038499999985
],
[
0,
0,
0
]
] |
[
[
4.508645944954162,
0,
2.6030679499999994
],
[
1.5028819816513863,
4.25079216219509,
2.6030679499999994
],
[
0,
0,
5.2061359
]
] |
[
38,
38,
45
] |
[
1,
1,
1
] | -0.129828
| 0
| 0.002522
| 225
| 225
|
[
"Rh",
"Sr"
] |
mp-2802
|
mp-2802
|
HfRu
|
# generated using pymatgen
data_HfRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24421600
_cell_length_b 3.24421600
_cell_length_c 3.24421600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRu
_chemical_formula_sum 'Hf1 Ru1'
_cell_volume 34.14517049
_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
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HfRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24421600
_cell_length_b 3.24421600
_cell_length_c 3.24421600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRu
_chemical_formula_sum 'Hf1 Ru1'
_cell_volume 34.14517049
_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 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.622108,
1.622108,
1.6221080000000003
]
] |
[
[
3.244216,
0,
1.986509370071315e-16
],
[
-1.986509370071315e-16,
3.244216,
1.986509370071315e-16
],
[
0,
0,
3.244216
]
] |
[
72,
44
] |
[
1,
1,
1
] | -0.824385
| 0
| 0
| 221
| 221
|
[
"Hf",
"Ru"
] |
mp-23169
|
mp-23169
|
Pr2Br5
|
# generated using pymatgen
data_Pr2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17036900
_cell_length_b 8.53216100
_cell_length_c 13.81863544
_cell_angle_alpha 86.81459690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Br5
_chemical_formula_sum 'Pr4 Br10'
_cell_volume 490.93857854
_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 0.25000000 0.90615700 0.15363000 1
Pr Pr1 1 0.75000000 0.09384300 0.84637000 1
Pr Pr2 1 0.25000000 0.41679300 0.65657400 1
Pr Pr3 1 0.75000000 0.58320700 0.34342600 1
Br Br4 1 0.25000000 0.36384800 0.28177900 1
Br Br5 1 0.75000000 0.63615200 0.71822100 1
Br Br6 1 0.25000000 0.86416400 0.92929200 1
Br Br7 1 0.75000000 0.13583600 0.07070800 1
Br Br8 1 0.75000000 0.31779800 0.51346800 1
Br Br9 1 0.25000000 0.68220200 0.48653200 1
Br Br10 1 0.75000000 0.94204000 0.31044200 1
Br Br11 1 0.25000000 0.05796000 0.68955800 1
Br Br12 1 0.75000000 0.65772000 0.12434700 1
Br Br13 1 0.25000000 0.34228000 0.87565300 1
|
# generated using pymatgen
data_Pr2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53216100
_cell_length_b 4.17036900
_cell_length_c 13.81863544
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.18540310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Br5
_chemical_formula_sum 'Pr4 Br10'
_cell_volume 490.93857854
_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 0.90615700 0.25000000 0.84637000 1.0
Pr Pr1 1 0.09384300 0.75000000 0.15363000 1.0
Pr Pr2 1 0.41679300 0.25000000 0.34342600 1.0
Pr Pr3 1 0.58320700 0.75000000 0.65657400 1.0
Br Br4 1 0.36384800 0.25000000 0.71822100 1.0
Br Br5 1 0.63615200 0.75000000 0.28177900 1.0
Br Br6 1 0.86416400 0.25000000 0.07070800 1.0
Br Br7 1 0.13583600 0.75000000 0.92929200 1.0
Br Br8 1 0.31779800 0.75000000 0.48653200 1.0
Br Br9 1 0.68220200 0.25000000 0.51346800 1.0
Br Br10 1 0.94204000 0.75000000 0.68955800 1.0
Br Br11 1 0.05796000 0.25000000 0.31044200 1.0
Br Br12 1 0.65772000 0.75000000 0.87565300 1.0
Br Br13 1 0.34228000 0.25000000 0.12434700 1.0
|
[
[
3.1277767499999998,
0.7994464910229888,
2.0784652686369034
],
[
1.0425922499999996,
7.719531919971842,
11.26606241681245
],
[
3.1277767499999993,
4.968327842141062,
8.796453784174341
],
[
1.0425922499999998,
3.5506505688537677,
4.548073901275012
],
[
3.1277767499999993,
5.419365154111183,
3.592196679374857
],
[
1.0425922499999998,
3.0996132568836465,
9.752331006074495
],
[
3.1277767499999998,
1.1571839514358944,
12.777146464361339
],
[
1.0425922499999996,
7.361794459558936,
0.5673812210880151
],
[
1.0425922499999996,
5.811664109937495,
6.77198984373596
],
[
3.1277767499999998,
2.7073143010573353,
6.572537841713394
],
[
1.04259225,
0.4937599887012604,
4.262405537810724
],
[
3.1277767499999993,
8.02521842229357,
9.082122147638628
],
[
1.0425922499999998,
2.915875930515311,
1.5560282588300844
],
[
3.1277767499999993,
5.60310248047952,
11.78849942661927
]
] |
[
[
4.170369,
0,
2.553614523556674e-16
],
[
-5.216369821515112e-16,
8.51897841099483,
-0.47410775455064647
],
[
0,
0,
13.81863544
]
] |
[
59,
59,
59,
59,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.230634
| 0.2875
| 0
| 11
| 11
|
[
"Br",
"Pr"
] |
mp-7170
|
mp-7170
|
UTeP
|
# generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89801427
_cell_length_b 8.89801427
_cell_length_c 8.89801427
_cell_angle_alpha 153.45499224
_cell_angle_beta 153.45499224
_cell_angle_gamma 37.89225032
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeP
_chemical_formula_sum 'U2 Te2 P2'
_cell_volume 140.48436893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.89101400 0.89101400 0.00000000 1
U U1 1 0.10898600 0.10898600 0.00000000 1
Te Te2 1 0.31633300 0.31633300 0.00000000 1
Te Te3 1 0.68366700 0.68366700 0.00000000 1
P P4 1 0.50000000 0.00000000 0.50000000 1
P P5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08566000
_cell_length_b 4.08566000
_cell_length_c 16.83191601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeP
_chemical_formula_sum 'U4 Te4 P4'
_cell_volume 280.96873825
_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 0.50000000 0.50000000 0.60898600 1.0
U U1 1 0.00000000 0.00000000 0.89101400 1.0
U U2 1 0.00000000 0.00000000 0.10898600 1.0
U U3 1 0.50000000 0.50000000 0.39101400 1.0
Te Te4 1 0.00000000 0.00000000 0.68366700 1.0
Te Te5 1 0.50000000 0.50000000 0.81633300 1.0
Te Te6 1 0.50000000 0.50000000 0.18366700 1.0
Te Te7 1 0.00000000 0.00000000 0.31633300 1.0
P P8 1 0.50000000 0.00000000 0.00000000 1.0
P P9 1 0.00000000 0.50000000 0.00000000 1.0
P P10 1 0.00000000 0.50000000 0.50000000 1.0
P P11 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.345998851115197,
3.5376537651595434,
5.286959758920591
],
[
0.4092719427389927,
0.43271456256543445,
1.7350609300369464
],
[
1.1879160760322776,
1.2559585242142255,
5.036032418671914
],
[
2.567354717821912,
2.714409803510753,
1.9859882702856253
],
[
1.7670064960318086,
3.9703683277249775,
7.491019084308016
],
[
-0.11062890089528618,
1.9851841638624887,
8.429015874829247
]
] |
[
[
3.976528595644762,
0,
-0.9379967907009574
],
[
-0.22125780179057236,
3.9703683277249775,
-0.9379967903415043
],
[
0,
0,
8.89801427
]
] |
[
92,
92,
52,
52,
15,
15
] |
[
1,
1,
1
] | -0.886644
| 0
| 0
| 139
| 139
|
[
"U",
"Te",
"P"
] |
mp-1103612
|
mp-1103612
|
SmSbS
|
# generated using pymatgen
data_SmSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14361267
_cell_length_b 4.12827315
_cell_length_c 17.67850800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00551035
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbS
_chemical_formula_sum 'Sm4 Sb4 S4'
_cell_volume 302.40793633
_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 0.77654800 0.25121300 0.15359200 1
Sm Sm1 1 0.72345200 0.24878700 0.65359200 1
Sm Sm2 1 0.22345200 0.74878700 0.84640800 1
Sm Sm3 1 0.27654800 0.75121300 0.34640800 1
Sb Sb4 1 0.75751400 0.74995900 0.49928300 1
Sb Sb5 1 0.74248600 0.75004100 0.99928300 1
Sb Sb6 1 0.24248600 0.25004100 0.50071700 1
Sb Sb7 1 0.25751400 0.24995900 0.00071700 1
S S8 1 0.77907200 0.25045300 0.31352800 1
S S9 1 0.72092800 0.24954700 0.81352800 1
S S10 1 0.22092800 0.74954700 0.68647200 1
S S11 1 0.27907200 0.75045300 0.18647200 1
|
# generated using pymatgen
data_SmSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12827315
_cell_length_b 4.14361267
_cell_length_c 17.67850800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbS
_chemical_formula_sum 'Sm4 Sb4 S4'
_cell_volume 302.40793785
_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 0.25000000 0.22345200 0.84640800 1.0
Sm Sm1 1 0.25000000 0.27654800 0.34640800 1.0
Sm Sm2 1 0.75000000 0.77654800 0.15359200 1.0
Sm Sm3 1 0.75000000 0.72345200 0.65359200 1.0
Sb Sb4 1 0.75000000 0.24248600 0.50071700 1.0
Sb Sb5 1 0.75000000 0.25751400 0.00071700 1.0
Sb Sb6 1 0.25000000 0.75751400 0.49928300 1.0
Sb Sb7 1 0.25000000 0.74248600 0.99928300 1.0
S S8 1 0.25000000 0.22092800 0.68647200 1.0
S S9 1 0.25000000 0.27907200 0.18647200 1.0
S S10 1 0.75000000 0.77907200 0.31352800 1.0
S S11 1 0.75000000 0.72092800 0.81352800 1.0
|
[
[
3.09150672680445,
3.2177141167822128,
2.7152774007360008
],
[
3.1015007583508782,
2.9977048594733686,
11.554531400736
],
[
1.037164929965769,
0.9258985340548416,
14.963230599264001
],
[
1.0271708984193408,
1.1459077913636857,
6.123976599264
],
[
1.0325394211566856,
3.138844593586181,
8.826578509764
],
[
1.0321949139986433,
3.076574382669401,
17.665832509764
],
[
3.096132235613533,
1.0047680572508741,
8.851929490236
],
[
3.0964767427715763,
1.0670382681676531,
0.012675490236000255
],
[
3.0946452202295376,
3.2281725951129254,
5.542707256224
],
[
3.0983622649257905,
2.9872463811426555,
14.381961256224
],
[
1.0340264365406808,
0.9154400557241287,
12.135800743776
],
[
1.0303093918444284,
1.1563662696943984,
3.296546743776
]
] |
[
[
4.128273149999999,
0,
2.52783824957673e-16
],
[
0.000398506770219529,
4.1436126508370545,
2.5372309966109593e-16
],
[
0,
0,
17.678508
]
] |
[
62,
62,
62,
62,
51,
51,
51,
51,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.647909
| 0
| 0
| 62
| 62
|
[
"S",
"Sb",
"Sm"
] |
mp-1186627
|
mp-1186627
|
PmPrHg2
|
# generated using pymatgen
data_PmPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42898060
_cell_length_b 5.42898060
_cell_length_c 5.42898060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPrHg2
_chemical_formula_sum 'Pm1 Pr1 Hg2'
_cell_volume 113.14617383
_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 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 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_PmPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67773799
_cell_length_b 7.67773799
_cell_length_c 7.67773799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPrHg2
_chemical_formula_sum 'Pm4 Pr4 Hg8'
_cell_volume 452.58469432
_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 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 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
|
[
[
3.134423410835255,
2.216372048911477,
5.428980599999998
],
[
0,
0,
0
],
[
4.701635116252882,
3.324558073367216,
8.143470899999997
],
[
1.5672117054176278,
1.108186024455739,
2.7144903
]
] |
[
[
4.701635116252883,
0,
2.714490299999999
],
[
1.5672117054176269,
4.432744097822955,
2.714490299999999
],
[
0,
0,
5.428980599999999
]
] |
[
61,
59,
80,
80
] |
[
1,
1,
1
] | -0.4719
| 0
| 0
| 225
| 225
|
[
"Hg",
"Pm",
"Pr"
] |
mp-1288892
|
mp-1288892
|
NaV2O4
|
# generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19210069
_cell_length_b 5.94416701
_cell_length_c 6.62917315
_cell_angle_alpha 116.63727697
_cell_angle_beta 103.43049897
_cell_angle_gamma 89.99560242
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 176.59925515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.74998300 0.69284200 0.00351200 1
Na Na1 1 0.25006900 0.31040600 0.00351900 1
V V2 1 0.75335300 0.61982400 0.49288900 1
V V3 1 0.74830300 0.12771800 0.50594700 1
V V4 1 0.24825700 0.37830200 0.50598400 1
V V5 1 0.25342200 0.87309500 0.49273500 1
O O6 1 0.03404600 0.52863900 0.31107000 1
O O7 1 0.47373700 0.22529100 0.68917000 1
O O8 1 0.97368000 0.46381600 0.68907500 1
O O9 1 0.53411200 0.78243200 0.31095300 1
O O10 1 0.46001000 0.69689000 0.67451100 1
O O11 1 0.03051100 0.05377000 0.32301700 1
O O12 1 0.53043300 0.26931300 0.32309900 1
O O13 1 0.96008500 0.97766100 0.67451800 1
|
# generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85114166
_cell_length_b 5.94416701
_cell_length_c 5.19210069
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.05857605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na4 V8 O16'
_cell_volume 353.19851113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00162050 0.69122150 0.74998300 1.0
Na Na1 1 0.00162050 0.30877850 0.24998300 1.0
Na Na2 1 0.50162050 0.19122150 0.74998300 1.0
Na Na3 1 0.50162050 0.80877850 0.24998300 1.0
V V4 1 0.24630900 0.37351500 0.75335300 1.0
V V5 1 0.25283800 0.87488000 0.74830300 1.0
V V6 1 0.25283800 0.12512000 0.24830300 1.0
V V7 1 0.24630900 0.62648500 0.25335300 1.0
V V8 1 0.74630900 0.87351500 0.75335300 1.0
V V9 1 0.75283800 0.37488000 0.74830300 1.0
V V10 1 0.75283800 0.62512000 0.24830300 1.0
V V11 1 0.74630900 0.12648500 0.25335300 1.0
O O12 1 0.15539950 0.37323950 0.03404600 1.0
O O13 1 0.34444950 0.88084150 0.47373700 1.0
O O14 1 0.34444950 0.11915850 0.97373700 1.0
O O15 1 0.15539950 0.62676050 0.53404600 1.0
O O16 1 0.33712000 0.35977000 0.46001000 1.0
O O17 1 0.16137300 0.89239700 0.03051100 1.0
O O18 1 0.16137300 0.10760300 0.53051100 1.0
O O19 1 0.33712000 0.64023000 0.96001000 1.0
O O20 1 0.65539950 0.87323950 0.03404600 1.0
O O21 1 0.84444950 0.38084150 0.47373700 1.0
O O22 1 0.84444950 0.61915850 0.97373700 1.0
O O23 1 0.65539950 0.12676050 0.53404600 1.0
O O24 1 0.83712000 0.85977000 0.46001000 1.0
O O25 1 0.66137300 0.39239700 0.03051100 1.0
O O26 1 0.66137300 0.60760300 0.53051100 1.0
O O27 1 0.83712000 0.14023000 0.96001000 1.0
|
[
[
0.8237698381703153,
3.6362302302191507,
4.467403155389351
],
[
3.5919154267402953,
1.618835371536513,
4.883852704914772
],
[
1.1648012892348647,
0.6695847914248155,
2.726074223737089
],
[
0.8752658182470288,
3.279855086059785,
1.3147105675996147
],
[
3.2410828962699627,
4.601495774105739,
0.043916713448801444
],
[
3.5282053070701527,
2.0064069899266768,
1.4490154574638912
],
[
4.73973778966272,
1.1476810453027586,
2.8226474216256148
],
[
2.3164063658663743,
2.828049536876854,
-0.002662160667838316
],
[
-0.36032029899283075,
4.086775049381596,
-0.03521257789299798
],
[
2.052655523028537,
2.487061628992638,
2.7496440798670414
],
[
2.712805870600638,
0.11804969509824718,
1.4470607514021254
],
[
4.430869963104056,
3.854737425359893,
1.3715787467114329
],
[
1.7689936047340171,
4.991298726381536,
1.3995471845613068
],
[
0.008581466058103334,
1.5990856928892174,
1.301681735790102
]
] |
[
[
5.050192658224826,
0,
-1.2055968189699828
],
[
-0.6366532425124122,
5.275021006222203,
-2.664947931102082
],
[
0,
0,
6.629132927465626
]
] |
[
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.417829
| 1.205
| 0.024433
| 9
| 9
|
[
"Na",
"O",
"V"
] |
mp-1968
|
mp-1968
|
La2O3
|
# generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93834094
_cell_length_b 3.93834094
_cell_length_c 6.18029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998224
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2O3
_chemical_formula_sum 'La2 O3'
_cell_volume 83.01687765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666700 0.33333300 0.75285300 1
La La1 1 0.33333300 0.66666700 0.24714700 1
O O2 1 0.66666700 0.33333300 0.35457200 1
O O3 1 0.33333300 0.66666700 0.64542800 1
O O4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93834094
_cell_length_b 3.93834094
_cell_length_c 6.18029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2O3
_chemical_formula_sum 'La2 O3'
_cell_volume 83.01686268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666667 0.33333333 0.75285300 1.0
La La1 1 0.33333333 0.66666667 0.24714700 1.0
O O2 1 0.66666667 0.33333333 0.35457200 1.0
O O3 1 0.33333333 0.66666667 0.64542800 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
8.870375174610955e-16,
2.2738019984079276,
1.5274408740710006
],
[
1.9691709986086379,
1.136900999203964,
4.652852125929001
],
[
8.870375174610955e-16,
2.2738019984079276,
3.988934150404
],
[
1.9691709986086379,
1.136900999203964,
2.191358849596001
],
[
0,
0,
0
]
] |
[
[
3.938341997217276,
0,
1.1156414888737556e-15
],
[
-1.9691709986086376,
3.4107029976118914,
2.411538313060989e-16
],
[
0,
0,
6.180293
]
] |
[
57,
57,
8,
8,
8
] |
[
1,
1,
1
] | -3.849744
| 3.8768
| 0.024399
| 164
| 164
|
[
"La",
"O"
] |
mp-2451
|
mp-2451
|
YAl3
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91809552
_cell_length_b 7.91809552
_cell_length_c 7.91809569
_cell_angle_alpha 46.08701275
_cell_angle_beta 46.08701275
_cell_angle_gamma 46.08701293
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y3 Al9'
_cell_volume 235.03819990
_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 0.78188800 0.78188800 0.78188800 1
Y Y1 1 0.21811200 0.21811200 0.21811200 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.70278100 0.70278100 0.26337000 1
Al Al4 1 0.26337000 0.70278100 0.70278100 1
Al Al5 1 0.70278100 0.26337000 0.70278100 1
Al Al6 1 0.50000000 0.50000000 0.00000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
Al Al8 1 0.00000000 0.50000000 0.50000000 1
Al Al9 1 0.73663000 0.29721900 0.29721900 1
Al Al10 1 0.29721900 0.29721900 0.73663000 1
Al Al11 1 0.29721900 0.73663000 0.29721900 1
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19876002
_cell_length_b 6.19876002
_cell_length_c 21.18943747
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y9 Al27'
_cell_volume 705.11459814
_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
Y Y0 1 0.00000000 0.00000000 0.78188800 1.0
Y Y1 1 0.33333333 0.66666667 0.88477867 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Y Y3 1 0.66666667 0.33333333 0.11522133 1.0
Y Y4 1 0.00000000 0.00000000 0.21811200 1.0
Y Y5 1 0.66666667 0.33333333 0.33333333 1.0
Y Y6 1 0.33333333 0.66666667 0.44855467 1.0
Y Y7 1 0.66666667 0.33333333 0.55144533 1.0
Y Y8 1 0.33333333 0.66666667 0.66666667 1.0
Al Al9 1 0.81313700 0.62627400 0.88964400 1.0
Al Al10 1 0.37372600 0.18686300 0.88964400 1.0
Al Al11 1 0.81313700 0.18686300 0.88964400 1.0
Al Al12 1 0.50000000 0.00000000 0.00000000 1.0
Al Al13 1 0.50000000 0.50000000 0.00000000 1.0
Al Al14 1 0.00000000 0.50000000 0.00000000 1.0
Al Al15 1 0.95960733 0.47980367 0.77702267 1.0
Al Al16 1 0.52019633 0.04039267 0.77702267 1.0
Al Al17 1 0.52019633 0.47980367 0.77702267 1.0
Al Al18 1 0.47980367 0.95960733 0.22297733 1.0
Al Al19 1 0.04039267 0.52019633 0.22297733 1.0
Al Al20 1 0.47980367 0.52019633 0.22297733 1.0
Al Al21 1 0.16666667 0.33333333 0.33333333 1.0
Al Al22 1 0.16666667 0.83333333 0.33333333 1.0
Al Al23 1 0.66666667 0.83333333 0.33333333 1.0
Al Al24 1 0.62627400 0.81313700 0.11035600 1.0
Al Al25 1 0.18686300 0.37372600 0.11035600 1.0
Al Al26 1 0.18686300 0.81313700 0.11035600 1.0
Al Al27 1 0.14647033 0.29294067 0.55631067 1.0
Al Al28 1 0.70705933 0.85352967 0.55631067 1.0
Al Al29 1 0.14647033 0.85352967 0.55631067 1.0
Al Al30 1 0.83333333 0.66666667 0.66666667 1.0
Al Al31 1 0.83333333 0.16666667 0.66666667 1.0
Al Al32 1 0.33333333 0.16666667 0.66666667 1.0
Al Al33 1 0.29294067 0.14647033 0.44368933 1.0
Al Al34 1 0.85352967 0.70705933 0.44368933 1.0
Al Al35 1 0.85352967 0.14647033 0.44368933 1.0
|
[
[
6.286508939149532,
4.068848121950517,
8.975410932757285
],
[
1.753656582190522,
1.1350277809288174,
3.7954461135308857
],
[
0,
0,
0
],
[
5.650475565252884,
3.657185110901441,
6.0318565826304775
],
[
4.624003711888024,
1.3705447965413307,
4.965678222466507
],
[
3.14401024672019,
3.657185110901442,
4.965678222466508
],
[
4.020082760670027,
2.601937951439668,
2.4263806781440866
],
[
1.1680088270034887,
2.601937951439667,
1.2131903390720429
],
[
5.188091587673515,
5.203875902879335,
3.639571017216129
],
[
3.416161809452029,
3.833331106338004,
7.805178823821666
],
[
2.3896899560871696,
1.5466907919778932,
6.7390004636576935
],
[
4.896155274619863,
1.5466907919778927,
7.805178823821666
]
] |
[
[
5.704147867333075,
0,
2.426380678144086
],
[
2.336017654006978,
5.203875902879335,
2.426380678144086
],
[
0,
0,
7.91809569
]
] |
[
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.433944
| 0
| 0.003926
| 166
| 166
|
[
"Y",
"Al"
] |
mp-11560
|
mp-11560
|
TiSiRu
|
# generated using pymatgen
data_TiSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38707721
_cell_length_b 7.38707721
_cell_length_c 7.38707721
_cell_angle_alpha 127.80674738
_cell_angle_beta 122.68077103
_cell_angle_gamma 81.20161548
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRu
_chemical_formula_sum 'Ti6 Si6 Ru6'
_cell_volume 258.28184465
_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
Ti Ti0 1 0.24590800 0.91226200 0.16635400 1
Ti Ti1 1 0.97330700 0.49317100 0.01986300 1
Ti Ti2 1 0.02669300 0.04655600 0.51986300 1
Ti Ti3 1 0.44545500 0.49116700 0.54571200 1
Ti Ti4 1 0.75409200 0.92044600 0.66635400 1
Ti Ti5 1 0.55454500 0.10025700 0.04571200 1
Si Si6 1 0.78114100 0.53819600 0.25705600 1
Si Si7 1 0.17449200 0.16236000 0.00165200 1
Si Si8 1 0.66070800 0.16236000 0.48786700 1
Si Si9 1 0.33929200 0.82715900 0.50165200 1
Si Si10 1 0.21885900 0.47591500 0.75705600 1
Si Si11 1 0.82550800 0.82715900 0.98786700 1
Ru Ru12 1 0.50000000 0.24551000 0.74551000 1
Ru Ru13 1 0.00000000 0.24551000 0.24551000 1
Ru Ru14 1 0.83842700 0.49707900 0.58843900 1
Ru Ru15 1 0.59136100 0.75001200 0.08843900 1
Ru Ru16 1 0.40863900 0.49707900 0.15865200 1
Ru Ru17 1 0.16157300 0.75001200 0.65865200 1
|
# generated using pymatgen
data_TiSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49894800
_cell_length_b 7.08576000
_cell_length_c 11.21745600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRu
_chemical_formula_sum 'Ti12 Si12 Ru12'
_cell_volume 516.56368861
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91635400 0.25000000 0.99590800 1.0
Ti Ti1 1 0.76986350 0.25000000 0.72330750 1.0
Ti Ti2 1 0.26986350 0.25000000 0.77669250 1.0
Ti Ti3 1 0.79571200 0.75000000 0.69545500 1.0
Ti Ti4 1 0.41635400 0.25000000 0.50409200 1.0
Ti Ti5 1 0.29571200 0.75000000 0.80454500 1.0
Ti Ti6 1 0.41635400 0.75000000 0.49590800 1.0
Ti Ti7 1 0.26986350 0.75000000 0.22330750 1.0
Ti Ti8 1 0.76986350 0.75000000 0.27669250 1.0
Ti Ti9 1 0.29571200 0.25000000 0.19545500 1.0
Ti Ti10 1 0.91635400 0.75000000 0.00409200 1.0
Ti Ti11 1 0.79571200 0.25000000 0.30454500 1.0
Si Si12 1 0.00705550 0.25000000 0.53114050 1.0
Si Si13 1 0.49476000 0.50689200 0.66760000 1.0
Si Si14 1 0.49476000 0.99310800 0.66760000 1.0
Si Si15 1 0.99476000 0.50689200 0.83240000 1.0
Si Si16 1 0.50705550 0.25000000 0.96885950 1.0
Si Si17 1 0.99476000 0.99310800 0.83240000 1.0
Si Si18 1 0.50705550 0.75000000 0.03114050 1.0
Si Si19 1 0.99476000 0.00689200 0.16760000 1.0
Si Si20 1 0.99476000 0.49310800 0.16760000 1.0
Si Si21 1 0.49476000 0.00689200 0.33240000 1.0
Si Si22 1 0.00705550 0.75000000 0.46885950 1.0
Si Si23 1 0.49476000 0.49310800 0.33240000 1.0
Ru Ru24 1 0.24551000 0.50000000 0.00000000 1.0
Ru Ru25 1 0.24551000 0.00000000 0.00000000 1.0
Ru Ru26 1 0.62354550 0.96489350 0.87353350 1.0
Ru Ru27 1 0.12354550 0.96489350 0.62646650 1.0
Ru Ru28 1 0.62354550 0.53510650 0.87353350 1.0
Ru Ru29 1 0.12354550 0.53510650 0.62646650 1.0
Ru Ru30 1 0.74551000 0.00000000 0.50000000 1.0
Ru Ru31 1 0.74551000 0.50000000 0.50000000 1.0
Ru Ru32 1 0.12354550 0.46489350 0.37353350 1.0
Ru Ru33 1 0.62354550 0.46489350 0.12646650 1.0
Ru Ru34 1 0.12354550 0.03510650 0.37353350 1.0
Ru Ru35 1 0.62354550 0.03510650 0.12646650 1.0
|
[
[
4.116836223991328,
4.517522379678507,
-5.133594625174113
],
[
0.22728654884256222,
0.15990916874964692,
3.8640909130498597
],
[
1.2581772609667705,
5.830768864803962,
-1.418355494345645
],
[
-0.3379523481616052,
3.322100550116985,
2.328233058881971
],
[
4.914991424042383,
1.4731556538751,
3.8829629038885667
],
[
2.125146512847127,
2.668577483436622,
-0.030284398958963912
],
[
2.4133201650181744,
1.3111138037455086,
4.822694598317413
],
[
3.45350286214086,
4.945352642122772,
-0.25913345116830916
],
[
4.262849533509463,
2.0325891313604716,
1.3932022952938035
],
[
-0.15221257365901866,
3.9580889021931376,
-0.2333268779625149
],
[
1.8408514502825797,
4.679564229808099,
-3.7331182163835965
],
[
0.657134097709585,
1.045325391430836,
1.419008868499599
],
[
0.6005979861399207,
2.995339016776804,
-2.401046891186428
],
[
1.4328952653033582,
3.365894764156786e-17,
6.685213680468876
],
[
4.108418642649082,
0.9679318219153562,
-0.8247816116454265
],
[
2.220929203391358,
2.4480246809533126,
2.708883385369484
],
[
3.3930017130177474,
3.5426533526002952,
-2.28535432064457
],
[
1.5055122737600233,
5.022746211638251,
1.2483106763703415
]
] |
[
[
5.836402856516469,
0,
-2.858798132585736
],
[
-1.6645945583268755,
5.990678033553608,
-3.398366723310607
],
[
0,
0,
7.38707721
]
] |
[
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.85633
| 0
| 0
| 46
| 46
|
[
"Ti",
"Si",
"Ru"
] |
mp-756855
|
mp-756855
|
Li5Cr2Ni3O10
|
# generated using pymatgen
data_Li5Cr2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06216000
_cell_length_b 5.09780579
_cell_length_c 7.66500229
_cell_angle_alpha 71.48949748
_cell_angle_beta 71.63381253
_cell_angle_gamma 80.39506061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cr2Ni3O10
_chemical_formula_sum 'Li5 Cr2 Ni3 O10'
_cell_volume 177.52341931
_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 0.50491400 0.78841500 0.40218700 1
Li Li1 1 0.50355700 0.59517600 0.79722100 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.49644300 0.40482400 0.20277900 1
Li Li4 1 0.49508600 0.21158500 0.59781300 1
Cr Cr5 1 0.00639400 0.89024100 0.69581800 1
Cr Cr6 1 0.99360600 0.10975900 0.30418200 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
Ni Ni8 1 0.99867100 0.30136400 0.89902200 1
Ni Ni9 1 0.00132900 0.69863600 0.10097800 1
O O10 1 0.23334600 0.94819100 0.84544800 1
O O11 1 0.76429400 0.66328100 0.94136400 1
O O12 1 0.77344300 0.87042800 0.54972500 1
O O13 1 0.23122800 0.77549800 0.24529700 1
O O14 1 0.22960500 0.56895600 0.65915600 1
O O15 1 0.77039500 0.43104400 0.34084400 1
O O16 1 0.76877200 0.22450200 0.75470300 1
O O17 1 0.22655700 0.12957200 0.45027500 1
O O18 1 0.23570600 0.33671900 0.05863600 1
O O19 1 0.76665400 0.05180900 0.15455200 1
|
# generated using pymatgen
data_Li5Cr2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06216000
_cell_length_b 5.09780579
_cell_length_c 7.66500229
_cell_angle_alpha 71.48949748
_cell_angle_beta 71.63381253
_cell_angle_gamma 80.39506061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cr2Ni3O10
_chemical_formula_sum 'Li5 Cr2 Ni3 O10'
_cell_volume 177.52341933
_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 0.50491400 0.78841500 0.40218700 1.0
Li Li1 1 0.50355700 0.59517600 0.79722100 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.49644300 0.40482400 0.20277900 1.0
Li Li4 1 0.49508600 0.21158500 0.59781300 1.0
Cr Cr5 1 0.00639400 0.89024100 0.69581800 1.0
Cr Cr6 1 0.99360600 0.10975900 0.30418200 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.99867100 0.30136400 0.89902200 1.0
Ni Ni9 1 0.00132900 0.69863600 0.10097800 1.0
O O10 1 0.23334600 0.94819100 0.84544800 1.0
O O11 1 0.76429400 0.66328100 0.94136400 1.0
O O12 1 0.77344300 0.87042800 0.54972500 1.0
O O13 1 0.23122800 0.77549800 0.24529700 1.0
O O14 1 0.22960500 0.56895600 0.65915600 1.0
O O15 1 0.77039500 0.43104400 0.34084400 1.0
O O16 1 0.76877200 0.22450200 0.75470300 1.0
O O17 1 0.22655700 0.12957200 0.45027500 1.0
O O18 1 0.23570600 0.33671900 0.05863600 1.0
O O19 1 0.76665400 0.05180900 0.15455200 1.0
|
[
[
2.7087357752449486,
3.8007362643336378,
5.164123001748605
],
[
2.632859641319491,
2.869183116583319,
7.877148627876967
],
[
0.17945832095051756,
2.4103652672346656,
4.641722967301995
],
[
2.5303613197736126,
1.9515474178860126,
3.0013283014705237
],
[
2.454485185848155,
1.0199942701356934,
5.714353927598887
],
[
0.3502410320195335,
4.291611971736511,
6.784450080219511
],
[
4.81297992907357,
0.5291185627328193,
4.094026849127981
],
[
2.4021521595960342,
0,
0.7975154973717506
],
[
4.906083953621725,
1.4527946367898157,
8.971657537824305
],
[
0.25713700747137785,
3.3679358976795157,
1.9068193915231872
],
[
1.4613867252669768,
4.57097330620901,
8.38714865639604
],
[
3.909963554489343,
3.1974989696333527,
9.50811275385663
],
[
4.028266640325505,
4.196098837657071,
6.85604760622301
],
[
1.3892288170791125,
3.7384668880198975,
3.504117703085785
],
[
1.3073000701175401,
2.742783561969533,
6.339482563274629
],
[
3.855920890975564,
2.0779469724997983,
4.5389943660728616
],
[
3.7739921440139907,
1.0822636464494337,
7.374359226261706
],
[
1.1349543207675985,
0.6246316968122602,
4.022429323124482
],
[
1.2532574066037605,
1.6232315648359787,
1.3703641754908626
],
[
3.7018342358261265,
0.2497572282603216,
2.4913282729514523
]
] |
[
[
4.8043043191920685,
0,
1.5950309947435013
],
[
0.3589166419010351,
4.820730534469331,
1.6184436446039898
],
[
0,
0,
7.66500229
]
] |
[
3,
3,
3,
3,
3,
24,
24,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.869465
| 0
| 0.044919
| 2
| 2
|
[
"Cr",
"Li",
"Ni",
"O"
] |
mp-1219210
|
mp-1219210
|
Sm(VFe5)2
|
# generated using pymatgen
data_Sm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069100
_cell_length_b 6.46073840
_cell_length_c 6.46073840
_cell_angle_alpha 97.17422317
_cell_angle_beta 111.23789374
_cell_angle_gamma 68.76210626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(VFe5)2
_chemical_formula_sum 'Sm1 V2 Fe10'
_cell_volume 169.73572377
_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
V V1 1 0.00000000 0.35945000 0.35945000 1
V V2 1 0.00000000 0.64055000 0.64055000 1
Fe Fe3 1 0.72816300 0.77183700 0.22816300 1
Fe Fe4 1 0.27183700 0.22816300 0.77183700 1
Fe Fe5 1 0.50000000 0.76882700 0.76882700 1
Fe Fe6 1 0.50000000 0.23117300 0.23117300 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.64004400 0.35995600 0.64004400 1
Fe Fe12 1 0.35995600 0.64004400 0.35995600 1
|
# generated using pymatgen
data_Sm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069100
_cell_length_b 8.48523800
_cell_length_c 8.54730600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(VFe5)2
_chemical_formula_sum 'Sm2 V4 Fe20'
_cell_volume 339.47144762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.35945000 1.0
V V3 1 0.00000000 0.00000000 0.64055000 1.0
V V4 1 0.50000000 0.50000000 0.85945000 1.0
V V5 1 0.50000000 0.50000000 0.14055000 1.0
Fe Fe6 1 0.00000000 0.27183700 0.50000000 1.0
Fe Fe7 1 0.00000000 0.72816300 0.50000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.76882700 1.0
Fe Fe9 1 0.50000000 0.00000000 0.23117300 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.85995600 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14004400 0.50000000 1.0
Fe Fe16 1 0.50000000 0.77183700 0.00000000 1.0
Fe Fe17 1 0.50000000 0.22816300 0.00000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.26882700 1.0
Fe Fe19 1 0.00000000 0.50000000 0.73117300 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.00000000 0.35995600 0.00000000 1.0
Fe Fe25 1 0.00000000 0.64004400 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.572980140960511,
2.1645337572109535,
3.72782525348286
],
[
2.9553196348613735,
3.857259975466619,
5.317129975829504
],
[
3.8528131342594496,
4.647843209248659,
3.007785107919495
],
[
2.6754866415624345,
1.373950523428913,
6.03717012139287
],
[
4.854856299855284,
4.629717610113301,
6.890161957408038
],
[
1.6734434759666008,
1.3920761225642722,
2.154793271904327
],
[
4.362798956034631,
0,
4.925908677636285
],
[
2.181399478017316,
0,
4.078139029278883
],
[
3.2641498879109427,
3.0108968663387863,
1.2921082337347012
],
[
1.0827504098936267,
3.0108968663387863,
0.4443385853772998
],
[
0.7794850130873408,
2.1675807848396884,
4.455041759761159
],
[
5.748814762734544,
3.854212947837884,
4.589913469551205
]
] |
[
[
4.362798956034632,
0,
1.6955392967148029
],
[
2.1655008197872534,
6.021793732677573,
0.8886771707545994
],
[
0,
0,
6.460738761842962
]
] |
[
62,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.046993
| 0
| 0.031971
| 71
| 71
|
[
"Fe",
"Sm",
"V"
] |
mp-1211329
|
mp-1211329
|
La2Sn3
|
# generated using pymatgen
data_La2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57377100
_cell_length_b 8.70493111
_cell_length_c 11.40803068
_cell_angle_alpha 107.32630551
_cell_angle_beta 96.76307253
_cell_angle_gamma 100.12763764
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn3
_chemical_formula_sum 'La8 Sn12'
_cell_volume 603.34601753
_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 0.33182000 0.03215600 0.74458100 1
La La1 1 0.66818000 0.96784400 0.25541900 1
La La2 1 0.95763500 0.25164800 0.05578900 1
La La3 1 0.04236500 0.74835200 0.94421100 1
La La4 1 0.55750600 0.43055200 0.33623000 1
La La5 1 0.44249400 0.56944800 0.66377000 1
La La6 1 0.12542800 0.75393300 0.38374200 1
La La7 1 0.87457200 0.24606700 0.61625800 1
Sn Sn8 1 0.04984100 0.35233300 0.37855100 1
Sn Sn9 1 0.95015900 0.64766700 0.62144900 1
Sn Sn10 1 0.35500900 0.16570300 0.49740300 1
Sn Sn11 1 0.64499100 0.83429700 0.50259700 1
Sn Sn12 1 0.43668200 0.16831100 0.05075900 1
Sn Sn13 1 0.56331800 0.83168900 0.94924100 1
Sn Sn14 1 0.32445500 0.60146400 0.13801400 1
Sn Sn15 1 0.67554500 0.39853600 0.86198600 1
Sn Sn16 1 0.22335000 0.40619800 0.86535000 1
Sn Sn17 1 0.77665000 0.59380200 0.13465000 1
Sn Sn18 1 0.17822800 0.03877700 0.22384800 1
Sn Sn19 1 0.82177200 0.96122300 0.77615200 1
|
# generated using pymatgen
data_La2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57377100
_cell_length_b 8.70493111
_cell_length_c 11.40803068
_cell_angle_alpha 107.32630551
_cell_angle_beta 96.76307253
_cell_angle_gamma 100.12763764
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn3
_chemical_formula_sum 'La8 Sn12'
_cell_volume 603.34601784
_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 0.33182000 0.03215600 0.74458100 1.0
La La1 1 0.66818000 0.96784400 0.25541900 1.0
La La2 1 0.95763500 0.25164800 0.05578900 1.0
La La3 1 0.04236500 0.74835200 0.94421100 1.0
La La4 1 0.55750600 0.43055200 0.33623000 1.0
La La5 1 0.44249400 0.56944800 0.66377000 1.0
La La6 1 0.12542800 0.75393300 0.38374200 1.0
La La7 1 0.87457200 0.24606700 0.61625800 1.0
Sn Sn8 1 0.04984100 0.35233300 0.37855100 1.0
Sn Sn9 1 0.95015900 0.64766700 0.62144900 1.0
Sn Sn10 1 0.35500900 0.16570300 0.49740300 1.0
Sn Sn11 1 0.64499100 0.83429700 0.50259700 1.0
Sn Sn12 1 0.43668200 0.16831100 0.05075900 1.0
Sn Sn13 1 0.56331800 0.83168900 0.94924100 1.0
Sn Sn14 1 0.32445500 0.60146400 0.13801400 1.0
Sn Sn15 1 0.67554500 0.39853600 0.86198600 1.0
Sn Sn16 1 0.22335000 0.40619800 0.86535000 1.0
Sn Sn17 1 0.77665000 0.59380200 0.13465000 1.0
Sn Sn18 1 0.17822800 0.03877700 0.22384800 1.0
Sn Sn19 1 0.82177200 0.96122300 0.77615200 1.0
|
[
[
2.1066786706177405,
0.26051682148998906,
8.153960709817595
],
[
2.572499058243605,
7.841138281445359,
-0.11252671687608816
],
[
5.78620873613358,
2.0387653033434745,
-0.757296922712938
],
[
-1.1070310072722345,
6.062889799591874,
8.798730915654444
],
[
2.8433886169778133,
3.48818380787902,
2.287945350358503
],
[
1.8357891118835317,
4.6134712950563275,
5.753488642583002
],
[
-0.5751118382079586,
6.108105136721355,
2.3261114400639875
],
[
5.2542895670693035,
1.9935499662139924,
5.715322552877518
],
[
-0.32604756847177313,
2.85448044738252,
3.366533516024092
],
[
5.005225297333118,
5.247174655552828,
4.674900476917414
],
[
2.0111486867132995,
1.342468555521696,
4.969981633485134
],
[
2.6680290421480457,
6.759186547413652,
3.071452359456371
],
[
2.539490528972393,
1.3635976720301513,
-0.19533534280631917
],
[
2.139687199888953,
6.738057430905197,
8.236769335747825
],
[
1.0060343999860724,
4.8728538848319065,
-0.23597130951069256
],
[
3.673143328875273,
3.228801218103442,
8.277405302452198
],
[
0.7070357414797154,
3.2908760995021327,
8.645986905314931
],
[
3.97214198738163,
4.8107790034332165,
-0.6045529123734267
],
[
1.0917845302116445,
0.314157879926524,
2.315161868744789
],
[
3.5873931986497007,
7.787497223008825,
5.726272124196716
]
] |
[
[
6.528028163437967,
0,
-0.774153381315183
],
[
-1.8488504345766217,
8.101655102935348,
-2.592443305743311
],
[
0,
0,
11.40803068
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.755839
| 0
| 0
| 2
| 2
|
[
"La",
"Sn"
] |
mp-568744
|
mp-568744
|
Ba2Cd3Bi4
|
# generated using pymatgen
data_Ba2Cd3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57007073
_cell_length_b 9.57007073
_cell_length_c 9.43250200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.37363187
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd3Bi4
_chemical_formula_sum 'Ba4 Cd6 Bi8'
_cell_volume 596.04156466
_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 0.88360300 0.11639700 0.57748200 1
Ba Ba1 1 0.38360300 0.61639700 0.92251800 1
Ba Ba2 1 0.61639700 0.38360300 0.07748200 1
Ba Ba3 1 0.11639700 0.88360300 0.42251800 1
Cd Cd4 1 0.47159700 0.02840300 0.75000000 1
Cd Cd5 1 0.52840300 0.97159700 0.25000000 1
Cd Cd6 1 0.02840300 0.47159700 0.25000000 1
Cd Cd7 1 0.97159700 0.52840300 0.75000000 1
Cd Cd8 1 0.50000000 0.50000000 0.50000000 1
Cd Cd9 1 0.00000000 0.00000000 0.00000000 1
Bi Bi10 1 0.81468000 0.18532000 0.94872200 1
Bi Bi11 1 0.68532000 0.31468000 0.44872200 1
Bi Bi12 1 0.18532000 0.81468000 0.05127800 1
Bi Bi13 1 0.69742000 0.80258000 0.25000000 1
Bi Bi14 1 0.80258000 0.69742000 0.75000000 1
Bi Bi15 1 0.19742000 0.30258000 0.25000000 1
Bi Bi16 1 0.30258000 0.19742000 0.75000000 1
Bi Bi17 1 0.31468000 0.68532000 0.55127800 1
|
# generated using pymatgen
data_Ba2Cd3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11212200
_cell_length_b 17.76971400
_cell_length_c 9.43250200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd3Bi4
_chemical_formula_sum 'Ba8 Cd12 Bi16'
_cell_volume 1192.08312963
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.61639700 0.57748200 1.0
Ba Ba1 1 0.00000000 0.61639700 0.92251800 1.0
Ba Ba2 1 0.50000000 0.88360300 0.07748200 1.0
Ba Ba3 1 0.00000000 0.88360300 0.42251800 1.0
Ba Ba4 1 0.00000000 0.11639700 0.57748200 1.0
Ba Ba5 1 0.50000000 0.11639700 0.92251800 1.0
Ba Ba6 1 0.00000000 0.38360300 0.07748200 1.0
Ba Ba7 1 0.50000000 0.38360300 0.42251800 1.0
Cd Cd8 1 0.25000000 0.77840300 0.75000000 1.0
Cd Cd9 1 0.25000000 0.72159700 0.25000000 1.0
Cd Cd10 1 0.75000000 0.72159700 0.25000000 1.0
Cd Cd11 1 0.75000000 0.77840300 0.75000000 1.0
Cd Cd12 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd14 1 0.75000000 0.27840300 0.75000000 1.0
Cd Cd15 1 0.75000000 0.22159700 0.25000000 1.0
Cd Cd16 1 0.25000000 0.22159700 0.25000000 1.0
Cd Cd17 1 0.25000000 0.27840300 0.75000000 1.0
Cd Cd18 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd19 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi20 1 0.50000000 0.68532000 0.94872200 1.0
Bi Bi21 1 0.50000000 0.81468000 0.44872200 1.0
Bi Bi22 1 0.00000000 0.81468000 0.05127800 1.0
Bi Bi23 1 0.25000000 0.55258000 0.25000000 1.0
Bi Bi24 1 0.75000000 0.94742000 0.75000000 1.0
Bi Bi25 1 0.75000000 0.55258000 0.25000000 1.0
Bi Bi26 1 0.25000000 0.94742000 0.75000000 1.0
Bi Bi27 1 0.00000000 0.68532000 0.55127800 1.0
Bi Bi28 1 0.00000000 0.18532000 0.94872200 1.0
Bi Bi29 1 0.00000000 0.31468000 0.44872200 1.0
Bi Bi30 1 0.50000000 0.31468000 0.05127800 1.0
Bi Bi31 1 0.75000000 0.05258000 0.25000000 1.0
Bi Bi32 1 0.25000000 0.44742000 0.75000000 1.0
Bi Bi33 1 0.25000000 0.05258000 0.25000000 1.0
Bi Bi34 1 0.75000000 0.44742000 0.75000000 1.0
Bi Bi35 1 0.50000000 0.18532000 0.55127800 1.0
|
[
[
5.834339195324157,
5.447100119964,
5.007089067256811
],
[
2.532890923122639,
8.701652880035999,
6.32845545986954
],
[
4.070005621280397,
0.7308491199639999,
0.5988824849050036
],
[
0.768557349078881,
3.9854018800360005,
1.920248877517733
],
[
3.1139062016508388,
7.0743765,
2.99509307379765
],
[
3.488990342752197,
2.3581255,
3.9322448709768922
],
[
0.1875420705506798,
2.3581255000000003,
5.2536112635896215
],
[
6.415354473852357,
7.0743765,
1.6737266811849227
],
[
3.3014482722015184,
4.716251000000001,
-1.3213663926127281
],
[
0,
0,
0
],
[
5.379247756794266,
8.948822162444,
3.8700381691653254
],
[
4.525097059810289,
4.232571162444001,
1.7359333829964907
],
[
1.2236487876087712,
0.48367983755599997,
3.05729977560922
],
[
4.604992107997564,
2.3581255,
6.720587392961263
],
[
5.299352708606988,
7.0743765,
-1.1146158407994473
],
[
1.3035438357960476,
2.3581255000000003,
8.04195378557399
],
[
1.9979044364054714,
7.0743765,
0.20675055181328209
],
[
2.077799484592748,
5.199930837556,
5.191404561778053
]
] |
[
[
6.602896544403035,
0,
-2.6427327852254567
],
[
1.516862010932017e-15,
9.432502,
5.775741691125504e-16
],
[
0,
0,
9.57007073
]
] |
[
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
83,
83,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.465122
| 0
| 0
| 64
| 64
|
[
"Ba",
"Bi",
"Cd"
] |
mp-1220196
|
mp-1220196
|
Nd4Cu3Ni
|
# generated using pymatgen
data_Nd4Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46154000
_cell_length_b 5.63370100
_cell_length_c 7.35725300
_cell_angle_alpha 89.91035622
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Cu3Ni
_chemical_formula_sum 'Nd4 Cu3 Ni1'
_cell_volume 184.92419815
_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 0.00000000 0.62798300 0.32526800 1
Nd Nd1 1 0.00000000 0.87581900 0.81563700 1
Nd Nd2 1 0.50000000 0.36723000 0.67369200 1
Nd Nd3 1 0.50000000 0.12820100 0.18660800 1
Cu Cu4 1 0.00000000 0.38467900 0.96557400 1
Cu Cu5 1 0.50000000 0.88134700 0.53447200 1
Cu Cu6 1 0.50000000 0.61709100 0.03315300 1
Ni Ni7 1 0.00000000 0.11765000 0.46559600 1
|
# generated using pymatgen
data_Nd4Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63370100
_cell_length_b 4.46154000
_cell_length_c 7.35725300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08964378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Cu3Ni
_chemical_formula_sum 'Nd4 Cu3 Ni1'
_cell_volume 184.92419803
_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 0.37201700 0.00000000 0.32526800 1.0
Nd Nd1 1 0.12418100 0.00000000 0.81563700 1.0
Nd Nd2 1 0.63277000 0.50000000 0.67369200 1.0
Nd Nd3 1 0.87179900 0.50000000 0.18660800 1.0
Cu Cu4 1 0.61532100 0.00000000 0.96557400 1.0
Cu Cu5 1 0.11865300 0.50000000 0.53447200 1.0
Cu Cu6 1 0.38290900 0.50000000 0.03315300 1.0
Ni Ni7 1 0.88235000 0.00000000 0.46559600 1.0
|
[
[
-2.1663169881860555e-16,
3.537864124895978,
2.3986142416418983
],
[
-3.021262642899765e-16,
4.934096337006369,
6.008567555540062
],
[
2.23077,
2.068861486036326,
4.959759388189954
],
[
2.23077,
0.7222452179052448,
1.3740522785298495
],
[
-1.3270051143079092e-16,
2.167163814467685,
7.1073629102314655
],
[
2.2307699999999997,
4.965239398016659,
3.940014241617653
],
[
2.23077,
3.476501928708554,
0.2493542754579589
],
[
-4.0585046674844617e-17,
0.6628041114074933,
3.4265445781041692
]
] |
[
[
4.46154,
0,
2.731905340133941e-16
],
[
-3.449642726293635e-16,
5.633694104611077,
0.008814367328252646
],
[
0,
0,
7.357253
]
] |
[
60,
60,
60,
60,
29,
29,
29,
28
] |
[
1,
1,
1
] | -0.220739
| 0
| 0
| 6
| 6
|
[
"Cu",
"Nd",
"Ni"
] |
mp-23247
|
mp-23247
|
ZrBr3
|
# generated using pymatgen
data_ZrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49463449
_cell_length_b 7.49463449
_cell_length_c 6.28464500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000431
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBr3
_chemical_formula_sum 'Zr2 Br6'
_cell_volume 305.71185348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.70393300 0.00000000 0.75000000 1
Br Br3 1 0.70393300 0.70393300 0.25000000 1
Br Br4 1 0.29606700 0.00000000 0.25000000 1
Br Br5 1 0.29606700 0.29606700 0.75000000 1
Br Br6 1 0.00000000 0.70393300 0.75000000 1
Br Br7 1 0.00000000 0.29606700 0.25000000 1
|
# generated using pymatgen
data_ZrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49463449
_cell_length_b 7.49463449
_cell_length_c 6.28464500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBr3
_chemical_formula_sum 'Zr2 Br6'
_cell_volume 305.71186690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
Br Br2 1 0.70393300 0.00000000 0.75000000 1.0
Br Br3 1 0.70393300 0.70393300 0.25000000 1.0
Br Br4 1 0.29606700 0.00000000 0.25000000 1.0
Br Br5 1 0.29606700 0.29606700 0.75000000 1.0
Br Br6 1 0.00000000 0.70393300 0.75000000 1.0
Br Br7 1 0.00000000 0.29606700 0.25000000 1.0
|
[
[
3.1423225,
0,
1.9241175957568546e-16
],
[
0,
0,
0
],
[
1.57116125,
1.921635765665228,
1.1094571193279503
],
[
4.713483750000001,
1.921635765665228,
6.385177659777121
],
[
4.713483750000002,
4.568907812866752,
2.6378606139147003
],
[
1.5711612500000012,
4.568907812866752,
4.85677456346553
],
[
1.5711612500000018,
6.490543578531979,
1.5284037836918232
],
[
4.713483750000003,
6.490543578531979,
-1.5284028072065163
]
] |
[
[
6.284645,
0,
3.848235191513709e-16
],
[
2.4849491983788846e-15,
6.490543578531979,
-3.747316756757347
],
[
0,
0,
7.49463449
]
] |
[
40,
40,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.79914
| 0
| 0
| 193
| 193
|
[
"Zr",
"Br"
] |
mp-1187374
|
mp-1187374
|
SrAcIn2
|
# generated using pymatgen
data_SrAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82488828
_cell_length_b 5.82488828
_cell_length_c 5.82488828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcIn2
_chemical_formula_sum 'Sr1 Ac1 In2'
_cell_volume 139.74870809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 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_SrAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23763600
_cell_length_b 8.23763600
_cell_length_c 8.23763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcIn2
_chemical_formula_sum 'Sr4 Ac4 In8'
_cell_volume 558.99483335
_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 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 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
],
[
3.363000816457496,
2.3780006824529916,
5.82488828
],
[
5.044501224686244,
3.5670010236794867,
8.737332420000001
],
[
1.6815004082287484,
1.1890003412264956,
2.91244414
]
] |
[
[
5.044501224686244,
0,
2.9124441400000007
],
[
1.6815004082287495,
4.756001364905982,
2.9124441400000003
],
[
0,
0,
5.82488828
]
] |
[
38,
89,
49,
49
] |
[
1,
1,
1
] | -0.41251
| 0
| 0
| 225
| 225
|
[
"Ac",
"In",
"Sr"
] |
mp-1026946
|
mp-1026946
|
Mo3W(SeS3)2
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22109603
_cell_length_b 3.22109603
_cell_length_c 36.30738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 326.23682414
_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
Mo Mo0 1 0.33333300 0.66666700 0.09390900 1
Mo Mo1 1 0.33333300 0.66666700 0.46964800 1
Mo Mo2 1 0.66666700 0.33333300 0.28180700 1
W W3 1 0.66666700 0.33333300 0.65754000 1
Se Se4 1 0.66666700 0.33333300 0.04680300 1
Se Se5 1 0.66666700 0.33333300 0.14101600 1
S S6 1 0.33333300 0.66666700 0.32458100 1
S S7 1 0.33333300 0.66666700 0.70051700 1
S S8 1 0.66666700 0.33333300 0.42688900 1
S S9 1 0.66666700 0.33333300 0.51243800 1
S S10 1 0.33333300 0.66666700 0.23903600 1
S S11 1 0.33333300 0.66666700 0.61456500 1
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22109603
_cell_length_b 3.22109603
_cell_length_c 36.30738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 326.23682601
_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
Mo Mo0 1 0.33333333 0.66666667 0.09390900 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46964800 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28180700 1.0
W W3 1 0.66666667 0.33333333 0.65754000 1.0
Se Se4 1 0.66666667 0.33333333 0.04680300 1.0
Se Se5 1 0.66666667 0.33333333 0.14101600 1.0
S S6 1 0.33333333 0.66666667 0.32458100 1.0
S S7 1 0.33333333 0.66666667 0.70051700 1.0
S S8 1 0.66666667 0.33333333 0.42688900 1.0
S S9 1 0.66666667 0.33333333 0.51243800 1.0
S S10 1 0.33333333 0.66666667 0.23903600 1.0
S S11 1 0.33333333 0.66666667 0.61456500 1.0
|
[
[
1.6105479994202085,
0.9298503330014,
32.897797500308
],
[
1.6105479994202085,
0.9298503330014,
19.255695840576003
],
[
6.949590533104283e-16,
1.8597006660028,
26.075711909884006
],
[
6.949590533104283e-16,
1.8597006660028,
12.43382809448
],
[
6.949590533104283e-16,
1.8597006660028,
34.608093319436
],
[
6.949590533104283e-16,
1.8597006660028,
31.187465373792
],
[
1.6105479994202085,
0.9298503330014,
24.522699695572
],
[
1.6105479994202085,
0.9298503330014,
10.873445480404003
],
[
6.949590533104283e-16,
1.8597006660028,
20.808163444068
],
[
6.949590533104283e-16,
1.8597006660028,
17.702102708056003
],
[
1.6105479994202085,
0.9298503330014,
27.628615202032
],
[
1.6105479994202085,
0.9298503330014,
13.99413809378
]
] |
[
[
3.221095998840416,
0,
9.124622337244325e-16
],
[
-1.6105479994202074,
2.7895509990041996,
1.9723524714428733e-16
],
[
0,
0,
36.307388
]
] |
[
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.125355
| 0.796
| 0.033413
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1223911
|
mp-1223911
|
InGa(AgSe2)2
|
# generated using pymatgen
data_InGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26583196
_cell_length_b 7.26583196
_cell_length_c 7.26583196
_cell_angle_alpha 130.10884566
_cell_angle_beta 130.10884566
_cell_angle_gamma 73.23281702
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(AgSe2)2
_chemical_formula_sum 'In1 Ga1 Ag2 Se4'
_cell_volume 219.06121284
_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 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.10463200 0.13538000 0.50270900 1
Se Se5 1 0.63267100 0.60192300 0.49729100 1
Se Se6 1 0.39807700 0.89536800 0.03074800 1
Se Se7 1 0.86462000 0.36732900 0.96925200 1
|
# generated using pymatgen
data_InGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12883400
_cell_length_b 6.12883400
_cell_length_c 11.66379200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(AgSe2)2
_chemical_formula_sum 'In2 Ga2 Ag4 Se8'
_cell_volume 438.12242593
_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
In In0 1 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.23327150 0.26401950 0.36865150 1.0
Se Se9 1 0.76672850 0.73598050 0.36865150 1.0
Se Se10 1 0.23598050 0.73327150 0.13134850 1.0
Se Se11 1 0.76401950 0.26672850 0.13134850 1.0
Se Se12 1 0.73327150 0.76401950 0.86865150 1.0
Se Se13 1 0.26672850 0.23598050 0.86865150 1.0
Se Se14 1 0.73598050 0.23327150 0.63134850 1.0
Se Se15 1 0.26401950 0.76672850 0.63134850 1.0
|
[
[
2.177353140068993,
2.7127167616719263,
4.680952044319945
],
[
3.8672104476832,
1.3563583808359632,
1.0480360645034796
],
[
0.48749583245478584,
4.06907514250789,
1.0480360641364106
],
[
0,
0,
0
],
[
-0.14228191284010613,
3.265693222671702,
3.530759872598019
],
[
3.353019917304683,
0.7344951903902905,
3.371800097668438
],
[
1.770478622516691,
1.992919070696374,
-0.0697703383336016
],
[
3.728195933294704,
4.857759562929339,
-2.640645374653075
]
] |
[
[
5.557067755297407,
0,
-2.5848799153129853
],
[
-1.2023614751594216,
5.4254335233438535,
-2.584879916047124
],
[
0,
0,
7.26583196
]
] |
[
49,
31,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.672328
| 0.4595
| 0.00084
| 82
| 82
|
[
"Ag",
"Ga",
"In",
"Se"
] |
mp-1102060
|
mp-1102060
|
TmH2ClO2
|
# generated using pymatgen
data_TmH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54845000
_cell_length_b 6.18774198
_cell_length_c 6.63499213
_cell_angle_alpha 105.38280338
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmH2ClO2
_chemical_formula_sum 'Tm2 H4 Cl2 O4'
_cell_volume 140.46469929
_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 0.75000000 0.71832600 0.89095900 1
Tm Tm1 1 0.25000000 0.28167400 0.10904100 1
H H2 1 0.25000000 0.87338800 0.23117900 1
H H3 1 0.75000000 0.12661200 0.76882100 1
H H4 1 0.25000000 0.35703300 0.69823400 1
H H5 1 0.75000000 0.64296700 0.30176600 1
Cl Cl6 1 0.25000000 0.77044200 0.57797000 1
Cl Cl7 1 0.75000000 0.22955800 0.42203000 1
O O8 1 0.25000000 0.89410500 0.09037500 1
O O9 1 0.75000000 0.10589500 0.90962500 1
O O10 1 0.25000000 0.45271800 0.84119200 1
O O11 1 0.75000000 0.54728200 0.15880800 1
|
# generated using pymatgen
data_TmH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18774198
_cell_length_b 3.54845000
_cell_length_c 6.63499213
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.38280338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmH2ClO2
_chemical_formula_sum 'Tm2 H4 Cl2 O4'
_cell_volume 140.46469922
_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 0.28167400 0.75000000 0.10904100 1.0
Tm Tm1 1 0.71832600 0.25000000 0.89095900 1.0
H H2 1 0.12661200 0.25000000 0.76882100 1.0
H H3 1 0.87338800 0.75000000 0.23117900 1.0
H H4 1 0.64296700 0.25000000 0.30176600 1.0
H H5 1 0.35703300 0.75000000 0.69823400 1.0
Cl Cl6 1 0.22955800 0.25000000 0.42203000 1.0
Cl Cl7 1 0.77044200 0.75000000 0.57797000 1.0
O O8 1 0.10589500 0.25000000 0.90962500 1.0
O O9 1 0.89410500 0.75000000 0.09037500 1.0
O O10 1 0.54728200 0.25000000 0.15880800 1.0
O O11 1 0.45271800 0.75000000 0.84119200 1.0
|
[
[
2.6613374999999997,
4.285580699611916,
4.732444098663517
],
[
0.8871124999999999,
1.6804858211765783,
0.261145862280716
],
[
0.8871124999999996,
5.210690906458422,
0.1002898879939919
],
[
2.6613375,
0.7553756143300729,
4.893300072950241
],
[
0.8871124999999999,
2.1300826281166785,
4.046742354273932
],
[
2.6613374999999997,
3.8359838926718157,
0.9468476066703009
],
[
0.8871124999999996,
4.596508222409329,
2.5702212314444366
],
[
2.6613375,
1.3695582983791654,
2.4233687294997965
],
[
0.8871124999999996,
5.334289906569597,
-0.8679484726148565
],
[
2.6613375,
0.6317766142188976,
5.861538433559089
],
[
0.8871124999999999,
2.7009457031583257,
4.8382099926483715
],
[
2.6613375,
3.2651208176301694,
0.15537996829586195
]
] |
[
[
3.54845,
0,
2.1727989672172127e-16
],
[
-3.653162134091908e-16,
5.966066520788495,
-1.6414021690557667
],
[
0,
0,
6.63499213
]
] |
[
69,
69,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.436453
| 4.9592
| 0.001304
| 11
| 11
|
[
"Cl",
"H",
"O",
"Tm"
] |
mp-1222962
|
mp-1222962
|
LaNd3Mn4O12
|
# generated using pymatgen
data_LaNd3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72464200
_cell_length_b 5.52679400
_cell_length_c 5.86509324
_cell_angle_alpha 89.98368586
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Mn4O12
_chemical_formula_sum 'La1 Nd3 Mn4 O12'
_cell_volume 250.39551257
_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 0.50000000 0.48784700 0.55874800 1
Nd Nd1 1 0.50000000 0.01472200 0.06563700 1
Nd Nd2 1 0.00000000 0.51559100 0.43249200 1
Nd Nd3 1 0.00000000 0.98536500 0.93490500 1
Mn Mn4 1 0.24864000 0.00069800 0.50051700 1
Mn Mn5 1 0.75062200 0.49939800 0.99903000 1
Mn Mn6 1 0.75136000 0.00069800 0.50051700 1
Mn Mn7 1 0.24937800 0.49939800 0.99903000 1
O O8 1 0.50000000 0.59588400 0.97820500 1
O O9 1 0.50000000 0.91184600 0.47438100 1
O O10 1 0.00000000 0.40340900 0.02570300 1
O O11 1 0.00000000 0.09792900 0.52789700 1
O O12 1 0.29697800 0.21335300 0.81391700 1
O O13 1 0.70461800 0.28150900 0.30860800 1
O O14 1 0.79907300 0.78183800 0.18994400 1
O O15 1 0.19998200 0.71690900 0.68900000 1
O O16 1 0.20092700 0.78183800 0.18994400 1
O O17 1 0.80001800 0.71690900 0.68900000 1
O O18 1 0.70302200 0.21335300 0.81391700 1
O O19 1 0.29538200 0.28150900 0.30860800 1
|
# generated using pymatgen
data_LaNd3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52679400
_cell_length_b 7.72464200
_cell_length_c 5.86509324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01631414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Mn4O12
_chemical_formula_sum 'La1 Nd3 Mn4 O12'
_cell_volume 250.39551266
_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 0.51215300 0.50000000 0.55874800 1.0
Nd Nd1 1 0.98527800 0.50000000 0.06563700 1.0
Nd Nd2 1 0.48440900 0.00000000 0.43249200 1.0
Nd Nd3 1 0.01463500 0.00000000 0.93490500 1.0
Mn Mn4 1 0.99930200 0.75136000 0.50051700 1.0
Mn Mn5 1 0.50060200 0.24937800 0.99903000 1.0
Mn Mn6 1 0.99930200 0.24864000 0.50051700 1.0
Mn Mn7 1 0.50060200 0.75062200 0.99903000 1.0
O O8 1 0.40411600 0.50000000 0.97820500 1.0
O O9 1 0.08815400 0.50000000 0.47438100 1.0
O O10 1 0.59659100 0.00000000 0.02570300 1.0
O O11 1 0.90207100 0.00000000 0.52789700 1.0
O O12 1 0.78664700 0.70302200 0.81391700 1.0
O O13 1 0.71849100 0.29538200 0.30860800 1.0
O O14 1 0.21816200 0.20092700 0.18994400 1.0
O O15 1 0.28309100 0.80001800 0.68900000 1.0
O O16 1 0.21816200 0.79907300 0.18994400 1.0
O O17 1 0.28309100 0.19998200 0.68900000 1.0
O O18 1 0.78664700 0.29697800 0.81391700 1.0
O O19 1 0.71849100 0.70461800 0.30860800 1.0
|
[
[
2.697162981669717,
3.277108984818889,
3.8623210000000006
],
[
0.08147507505702702,
0.3849671093884138,
3.862321
],
[
2.850287506887588,
2.536605802727331,
3.298078629748465e-16
],
[
5.447470661146141,
5.483304773264697,
7.724642000000001
],
[
0.004693565594580474,
2.935578754205108,
1.9206549868800002
],
[
2.7617382500971903,
5.859403862033715,
5.7982862273240015
],
[
0.004693565594580474,
2.935578754205108,
5.80398701312
],
[
2.7617382500971903,
5.859403862033715,
1.9263557726760006
],
[
3.294961718231499,
5.737263300261945,
3.8623210000000006
],
[
5.040377217986968,
2.7822886834984093,
3.8623210000000006
],
[
2.2296013647556188,
0.15075048543672623,
7.724642
],
[
0.5421149976081745,
3.0961650006066006,
7.724642
],
[
1.1805173216599345,
4.773698901108971,
2.294048731876001
],
[
1.5563576275014248,
1.8100146212371009,
5.442921796756
],
[
4.321374773849184,
1.114039225218594,
6.172552856866002
],
[
3.9633589897357866,
4.04104907854742,
1.5447893564440005
],
[
4.321374773849184,
1.114039225218594,
1.5520891431340003
],
[
3.9633589897357866,
4.04104907854742,
6.179852643556001
],
[
1.1805173216599345,
4.773698901108971,
5.430593268124001
],
[
1.5563576275014248,
1.8100146212371004,
2.2817202032440003
]
] |
[
[
5.526794,
0,
3.384185290823398e-16
],
[
0.0016699999851762738,
5.865093002245894,
3.5913338315333895e-16
],
[
0,
0,
7.724642
]
] |
[
57,
60,
60,
60,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.973207
| 0.7828
| 0.043543
| 6
| 6
|
[
"La",
"Mn",
"Nd",
"O"
] |
mp-1186389
|
mp-1186389
|
PaAlFe2
|
# generated using pymatgen
data_PaAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43293868
_cell_length_b 4.43293868
_cell_length_c 4.43293868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAlFe2
_chemical_formula_sum 'Pa1 Al1 Fe2'
_cell_volume 61.59708683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Fe Fe3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PaAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26912200
_cell_length_b 6.26912200
_cell_length_c 6.26912200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAlFe2
_chemical_formula_sum 'Pa4 Al4 Fe8'
_cell_volume 246.38834761
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.559358340199105,
1.8097396378411335,
4.4329386799999995
],
[
3.8390375102986565,
2.7146094567617007,
6.64940802
],
[
1.2796791700995522,
0.9048698189205674,
2.21646934
]
] |
[
[
3.839037510298657,
0,
2.2164693399999997
],
[
1.2796791700995516,
3.619479275682268,
2.2164693399999997
],
[
0,
0,
4.43293868
]
] |
[
91,
13,
26,
26
] |
[
1,
1,
1
] | -0.220406
| 0
| 0
| 225
| 225
|
[
"Al",
"Fe",
"Pa"
] |
mp-1520760
|
mp-1520760
|
BaNaCeSbO6
|
# generated using pymatgen
data_BaNaCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00094703
_cell_length_b 6.00094703
_cell_length_c 6.00094703
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaCeSbO6
_chemical_formula_sum 'Ba1 Na1 Ce1 Sb1 O6'
_cell_volume 152.80739866
_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
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73730736 0.26269264 0.26269264 1
O O5 1 0.26269264 0.73730736 0.73730736 1
O O6 1 0.73730736 0.26269264 0.73730736 1
O O7 1 0.26269264 0.73730736 0.26269264 1
O O8 1 0.73730736 0.73730736 0.26269264 1
O O9 1 0.26269264 0.26269264 0.73730736 1
|
# generated using pymatgen
data_BaNaCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48662068
_cell_length_b 8.48662068
_cell_length_c 8.48662068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaCeSbO6
_chemical_formula_sum 'Ba4 Na4 Ce4 Sb4 O24'
_cell_volume 611.22959399
_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 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26269264 1.0
O O17 1 0.00000000 0.00000000 0.73730736 1.0
O O18 1 0.00000000 0.76269264 0.50000000 1.0
O O19 1 0.00000000 0.23730736 0.50000000 1.0
O O20 1 0.73730736 0.00000000 0.00000000 1.0
O O21 1 0.76269264 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76269264 1.0
O O23 1 0.00000000 0.50000000 0.23730736 1.0
O O24 1 0.00000000 0.26269264 0.00000000 1.0
O O25 1 0.00000000 0.73730736 0.00000000 1.0
O O26 1 0.73730736 0.50000000 0.50000000 1.0
O O27 1 0.76269264 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76269264 1.0
O O29 1 0.50000000 0.00000000 0.23730736 1.0
O O30 1 0.50000000 0.76269264 0.00000000 1.0
O O31 1 0.50000000 0.23730736 0.00000000 1.0
O O32 1 0.23730736 0.00000000 0.50000000 1.0
O O33 1 0.26269264 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26269264 1.0
O O35 1 0.50000000 0.50000000 0.73730736 1.0
O O36 1 0.50000000 0.26269264 0.50000000 1.0
O O37 1 0.50000000 0.73730736 0.50000000 1.0
O O38 1 0.23730736 0.50000000 0.00000000 1.0
O O39 1 0.26269264 0.50000000 0.50000000 1.0
|
[
[
1.7323241915815923,
1.2249381830808481,
3.0004735149999995
],
[
5.196972574744777,
3.6748145492425444,
9.001420544999998
],
[
0,
0,
0
],
[
3.4646483831631847,
2.449876366161696,
6.000947029999999
],
[
2.6424618220264606,
3.612623751722147,
4.576878132810858
],
[
4.286834944299909,
1.2871289806012445,
7.42501592718914
],
[
4.28683494429991,
1.287128980601245,
4.576878132810858
],
[
2.6424618220264606,
3.6126237517221464,
7.425015927189139
],
[
5.109021505436632,
3.612623751722147,
6.000947029999999
],
[
1.8202752608897375,
1.2871289806012454,
6.00094703
]
] |
[
[
5.196972574744778,
0,
3.000473514999999
],
[
1.7323241915815917,
4.8997527323233925,
3.000473514999999
],
[
0,
0,
6.00094703
]
] |
[
56,
11,
58,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.819675
| 1.8811
| 0.035263
| 216
| 216
|
[
"Ba",
"Ce",
"Na",
"O",
"Sb"
] |
mp-972869
|
mp-972869
|
Sc2GaPt
|
# generated using pymatgen
data_Sc2GaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71688165
_cell_length_b 4.71688165
_cell_length_c 4.71688165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaPt
_chemical_formula_sum 'Sc2 Ga1 Pt1'
_cell_volume 74.20786566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2GaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67067800
_cell_length_b 6.67067800
_cell_length_c 6.67067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaPt
_chemical_formula_sum 'Sc8 Ga4 Pt4'
_cell_volume 296.83146283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.084939335544659,
2.8884883048992975,
7.075322475
],
[
1.361646445181553,
0.9628294349664329,
2.3584408250000006
],
[
2.7232928903631057,
1.925658869932865,
4.71688165
],
[
0,
0,
0
]
] |
[
[
4.084939335544659,
0,
2.3584408250000006
],
[
1.3616464451815529,
3.85131773986573,
2.358440825
],
[
0,
0,
4.7168816499999995
]
] |
[
21,
21,
31,
78
] |
[
1,
1,
1
] | -0.909872
| 0
| 0.005127
| 225
| 225
|
[
"Sc",
"Ga",
"Pt"
] |
mp-866121
|
mp-866121
|
V3Os
|
# generated using pymatgen
data_V3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24347932
_cell_length_b 4.24347932
_cell_length_c 4.24347932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Os
_chemical_formula_sum 'V3 Os1'
_cell_volume 54.03202833
_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00118601
_cell_length_b 6.00118601
_cell_length_c 6.00118601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Os
_chemical_formula_sum 'V12 Os4'
_cell_volume 216.12811397
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.00000000 0.50000000 0.00000000 1.0
V V3 1 0.75000000 0.75000000 0.25000000 1.0
V V4 1 0.75000000 0.75000000 0.75000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.25000000 0.25000000 0.25000000 1.0
V V7 1 0.25000000 0.25000000 0.75000000 1.0
V V8 1 0.50000000 0.50000000 0.50000000 1.0
V V9 1 0.25000000 0.75000000 0.75000000 1.0
V V10 1 0.25000000 0.75000000 0.25000000 1.0
V V11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.6749608915539147,
2.598589767013133,
6.365218979999999
],
[
1.2249869638513036,
0.8661965890043785,
2.1217396600000002
],
[
2.44997392770261,
1.7323931780087554,
4.243479319999999
],
[
0,
0,
0
]
] |
[
[
3.674960891553915,
0,
2.1217396599999994
],
[
1.2249869638513047,
3.4647863560175107,
2.12173966
],
[
0,
0,
4.24347932
]
] |
[
23,
23,
23,
76
] |
[
1,
1,
1
] | -0.355613
| 0
| 0
| 225
| 225
|
[
"V",
"Os"
] |
mp-1102112
|
mp-1102112
|
V3Ag2TeS6
|
# generated using pymatgen
data_V3Ag2TeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897088
_cell_length_b 5.54897088
_cell_length_c 8.08868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001048
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ag2TeS6
_chemical_formula_sum 'V3 Ag2 Te1 S6'
_cell_volume 215.69165676
_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 0.65868100 0.65868100 0.50000000 1
V V1 1 0.34131900 0.00000000 0.50000000 1
V V2 1 0.00000000 0.34131900 0.50000000 1
Ag Ag3 1 0.66666700 0.33333300 0.00000000 1
Ag Ag4 1 0.33333300 0.66666700 0.00000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.33333300 0.66666700 0.68210100 1
S S7 1 0.33333300 0.66666700 0.31789900 1
S S8 1 0.66666700 0.33333300 0.68210100 1
S S9 1 0.66666700 0.33333300 0.31789900 1
S S10 1 0.00000000 0.00000000 0.67171400 1
S S11 1 0.00000000 0.00000000 0.32828600 1
|
# generated using pymatgen
data_V3Ag2TeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897088
_cell_length_b 5.54897088
_cell_length_c 8.08868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ag2TeS6
_chemical_formula_sum 'V3 Ag2 Te1 S6'
_cell_volume 215.69167960
_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 0.65868100 0.65868100 0.50000000 1.0
V V1 1 0.34131900 0.00000000 0.50000000 1.0
V V2 1 0.00000000 0.34131900 0.50000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag4 1 0.33333333 0.66666667 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.33333333 0.66666667 0.68210100 1.0
S S7 1 0.33333333 0.66666667 0.31789900 1.0
S S8 1 0.66666667 0.33333333 0.68210100 1.0
S S9 1 0.66666667 0.33333333 0.31789900 1.0
S S10 1 0.00000000 0.00000000 0.67171400 1.0
S S11 1 0.00000000 0.00000000 0.32828600 1.0
|
[
[
1.8939688917762478,
1.1449683961322235e-16,
4.044342000000001
],
[
1.8275005546190959,
3.165324479998785,
4.044342000000001
],
[
-0.946984445888124,
1.6402255206825538,
4.044342
],
[
-1.4636059031778612e-15,
3.203700000454226,
8.088684
],
[
2.7744850005072204,
1.6018500002271128,
8.088684000000002
],
[
0,
0,
0
],
[
2.7744850005072204,
1.6018500002271128,
2.5713845549160017
],
[
2.7744850005072204,
1.6018500002271128,
5.517299445084002
],
[
-1.4636059031778612e-15,
3.203700000454226,
2.5713845549160013
],
[
-1.4636059031778612e-15,
3.203700000454226,
5.517299445084002
],
[
0,
0,
2.655401715624
],
[
0,
0,
5.433282284376
]
] |
[
[
5.548970001014442,
0,
1.5718952691314533e-15
],
[
-2.7744850005072212,
4.805550000681339,
3.397764713376936e-16
],
[
0,
0,
8.088684
]
] |
[
23,
23,
23,
47,
47,
52,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.001381
| 0
| 0
| 189
| 189
|
[
"Ag",
"S",
"Te",
"V"
] |
mp-555836
|
mp-555836
|
Sn2PClO4
|
# generated using pymatgen
data_Sn2PClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07784360
_cell_length_b 5.07784360
_cell_length_c 13.79945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.23830760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2PClO4
_chemical_formula_sum 'Sn4 P2 Cl2 O8'
_cell_volume 297.60048758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.83273500 0.22969200 0.88662300 1
Sn Sn1 1 0.22969200 0.83273500 0.38662300 1
Sn Sn2 1 0.22969200 0.83273500 0.11337700 1
Sn Sn3 1 0.83273500 0.22969200 0.61337700 1
P P4 1 0.18956400 0.91643700 0.75000000 1
P P5 1 0.91643700 0.18956400 0.25000000 1
Cl Cl6 1 0.45545900 0.45545900 0.00000000 1
Cl Cl7 1 0.45545900 0.45545900 0.50000000 1
O O8 1 0.12896900 0.72468200 0.84354100 1
O O9 1 0.19524400 0.54726000 0.25000000 1
O O10 1 0.99112100 0.06730100 0.75000000 1
O O11 1 0.72468200 0.12896900 0.15645900 1
O O12 1 0.12896900 0.72468200 0.65645900 1
O O13 1 0.72468200 0.12896900 0.34354100 1
O O14 1 0.54726000 0.19524400 0.75000000 1
O O15 1 0.06730100 0.99112100 0.25000000 1
|
# generated using pymatgen
data_Sn2PClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82730400
_cell_length_b 8.93505000
_cell_length_c 13.79945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2PClO4
_chemical_formula_sum 'Sn8 P4 Cl4 O16'
_cell_volume 595.20097574
_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
Sn Sn0 1 0.96878650 0.19847850 0.88662300 1.0
Sn Sn1 1 0.46878650 0.30152150 0.38662300 1.0
Sn Sn2 1 0.46878650 0.30152150 0.11337700 1.0
Sn Sn3 1 0.96878650 0.19847850 0.61337700 1.0
Sn Sn4 1 0.46878650 0.69847850 0.88662300 1.0
Sn Sn5 1 0.96878650 0.80152150 0.38662300 1.0
Sn Sn6 1 0.96878650 0.80152150 0.11337700 1.0
Sn Sn7 1 0.46878650 0.69847850 0.61337700 1.0
P P8 1 0.44699950 0.36343650 0.75000000 1.0
P P9 1 0.94699950 0.13656350 0.25000000 1.0
P P10 1 0.94699950 0.86343650 0.75000000 1.0
P P11 1 0.44699950 0.63656350 0.25000000 1.0
Cl Cl12 1 0.54454100 0.00000000 0.00000000 1.0
Cl Cl13 1 0.54454100 0.00000000 0.50000000 1.0
Cl Cl14 1 0.04454100 0.50000000 0.00000000 1.0
Cl Cl15 1 0.04454100 0.50000000 0.50000000 1.0
O O16 1 0.57317450 0.29785650 0.84354100 1.0
O O17 1 0.62874800 0.17600800 0.25000000 1.0
O O18 1 0.97078900 0.03809000 0.75000000 1.0
O O19 1 0.07317450 0.20214350 0.15645900 1.0
O O20 1 0.57317450 0.29785650 0.65645900 1.0
O O21 1 0.07317450 0.20214350 0.34354100 1.0
O O22 1 0.12874800 0.32399200 0.75000000 1.0
O O23 1 0.47078900 0.46191000 0.25000000 1.0
O O24 1 0.07317450 0.79785650 0.84354100 1.0
O O25 1 0.12874800 0.67600800 0.25000000 1.0
O O26 1 0.47078900 0.53809000 0.75000000 1.0
O O27 1 0.57317450 0.70214350 0.15645900 1.0
O O28 1 0.07317450 0.79785650 0.65645900 1.0
O O29 1 0.57317450 0.70214350 0.34354100 1.0
O O30 1 0.62874800 0.82399200 0.75000000 1.0
O O31 1 0.97078900 0.96191000 0.25000000 1.0
|
[
[
-0.15067705348419588,
1.7734153221860625,
1.5645410362889998
],
[
2.2629749478004375,
2.694109679731179,
8.464269536289002
],
[
2.2629749478004375,
2.694109679731179,
12.234915963711
],
[
-0.15067705348419588,
1.7734153221860625,
5.335187463711
],
[
2.1578024754964606,
3.247323300718591,
3.4498642500000014
],
[
-0.25584952578817244,
1.220201701198651,
10.349592750000001
],
[
0.21501294757843725,
4.467525001917242,
13.799457000000002
],
[
0.21501294757843725,
4.467525001917242,
6.899728500000001
],
[
2.7668875580206373,
2.661362721467126,
2.1590492427630017
],
[
3.0351577370074216,
1.5726402810748996,
10.349592750000001
],
[
-0.1410103772190508,
0.3403360546460551,
3.44986425
],
[
0.3532355567360047,
1.8061622804501156,
11.640407757237
],
[
2.7668875580206373,
2.661362721467126,
4.740679257237002
],
[
0.3532355567360047,
1.8061622804501156,
9.058777742763
],
[
0.6215057357227884,
2.8948847208423425,
3.449864249999999
],
[
2.272641624065583,
4.127188947271186,
10.349592750000001
]
] |
[
[
4.827304002569267,
0,
1.3674639298663983e-15
],
[
-2.4136520012846336,
4.467525001917242,
3.109282455655437e-16
],
[
0,
0,
13.799457
]
] |
[
50,
50,
50,
50,
15,
15,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.139623
| 2.5695
| 0
| 40
| 40
|
[
"Cl",
"O",
"P",
"Sn"
] |
mp-1024050
|
mp-1024050
|
Na2Zn3Se4
|
# generated using pymatgen
data_Na2Zn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11929781
_cell_length_b 9.11929781
_cell_length_c 9.11929781
_cell_angle_alpha 141.29929256
_cell_angle_beta 108.40234324
_cell_angle_gamma 84.48475899
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3Se4
_chemical_formula_sum 'Na4 Zn6 Se8'
_cell_volume 435.25846884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.62514600 0.73540200 0.36054800 1
Na Na1 1 0.37485400 0.26459800 0.63945200 1
Na Na2 1 0.12514600 0.76459800 0.88974500 1
Na Na3 1 0.87485400 0.23540200 0.11025500 1
Zn Zn4 1 0.75000000 0.25000000 0.50000000 1
Zn Zn5 1 0.25000000 0.75000000 0.50000000 1
Zn Zn6 1 0.97222100 0.75000000 0.22222100 1
Zn Zn7 1 0.52777900 0.75000000 0.77777900 1
Zn Zn8 1 0.02777900 0.25000000 0.77777900 1
Zn Zn9 1 0.47222100 0.25000000 0.22222100 1
Se Se10 1 0.00618200 0.86673900 0.60038600 1
Se Se11 1 0.26635300 0.40579600 0.39961400 1
Se Se12 1 0.23364700 0.63326100 0.13944300 1
Se Se13 1 0.49381800 0.09420400 0.86055700 1
Se Se14 1 0.99381800 0.13326100 0.39961400 1
Se Se15 1 0.73364700 0.59420400 0.60038600 1
Se Se16 1 0.76635300 0.36673900 0.86055700 1
Se Se17 1 0.50618200 0.90579600 0.13944300 1
|
# generated using pymatgen
data_Na2Zn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04324400
_cell_length_b 10.66850400
_cell_length_c 13.50217000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3Se4
_chemical_formula_sum 'Na8 Zn12 Se16'
_cell_volume 870.51693694
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.23540200 0.87485400 0.50000000 1.0
Na Na1 1 0.76459800 0.12514600 0.50000000 1.0
Na Na2 1 0.26459800 0.37485400 0.50000000 1.0
Na Na3 1 0.73540200 0.62514600 0.50000000 1.0
Na Na4 1 0.73540200 0.37485400 0.00000000 1.0
Na Na5 1 0.26459800 0.62514600 0.00000000 1.0
Na Na6 1 0.76459800 0.87485400 0.00000000 1.0
Na Na7 1 0.23540200 0.12514600 0.00000000 1.0
Zn Zn8 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn9 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn10 1 0.00000000 0.77777900 0.25000000 1.0
Zn Zn11 1 0.00000000 0.22222100 0.25000000 1.0
Zn Zn12 1 0.00000000 0.22222100 0.75000000 1.0
Zn Zn13 1 0.00000000 0.77777900 0.75000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn15 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn16 1 0.50000000 0.27777900 0.75000000 1.0
Zn Zn17 1 0.50000000 0.72222100 0.75000000 1.0
Zn Zn18 1 0.50000000 0.72222100 0.25000000 1.0
Zn Zn19 1 0.50000000 0.27777900 0.25000000 1.0
Se Se20 1 0.73047150 0.13008550 0.86373250 1.0
Se Se21 1 0.26952850 0.86991450 0.86373250 1.0
Se Se22 1 0.26952850 0.13008550 0.63626750 1.0
Se Se23 1 0.73047150 0.86991450 0.63626750 1.0
Se Se24 1 0.26952850 0.86991450 0.13626750 1.0
Se Se25 1 0.73047150 0.13008550 0.13626750 1.0
Se Se26 1 0.73047150 0.86991450 0.36373250 1.0
Se Se27 1 0.26952850 0.13008550 0.36373250 1.0
Se Se28 1 0.23047150 0.63008550 0.36373250 1.0
Se Se29 1 0.76952850 0.36991450 0.36373250 1.0
Se Se30 1 0.76952850 0.63008550 0.13626750 1.0
Se Se31 1 0.23047150 0.36991450 0.13626750 1.0
Se Se32 1 0.76952850 0.36991450 0.63626750 1.0
Se Se33 1 0.23047150 0.63008550 0.63626750 1.0
Se Se34 1 0.23047150 0.36991450 0.86373250 1.0
Se Se35 1 0.76952850 0.63008550 0.86373250 1.0
|
[
[
2.8787287422192236,
5.2329983298670975,
5.7479363617841
],
[
5.014665172897916,
3.1378435692526243,
8.252603808516579
],
[
1.6164876459119768,
1.0475857511491355,
8.80969861004406
],
[
6.276906269205162,
7.323256147970585,
5.190841560256617
],
[
1.9733484787792848,
2.0927104747799303,
3.5001350425751685
],
[
5.920045436337854,
6.278131424339791,
10.500405127725509
],
[
5.311283853862433,
3.952887332444215,
3.114572266423459
],
[
4.337274964642794,
0.23253361711564705,
5.888088724610224
],
[
2.582110061254707,
4.417954566675507,
10.88596790387722
],
[
3.5561189504743442,
8.138308282004074,
8.112451445690455
],
[
3.921603652670721,
6.141243046763486,
11.987545263674168
],
[
7.120010050506644,
8.319093354499364,
11.286950166800784
],
[
1.6464522729927418,
4.237169494180219,
8.634457254097477
],
[
5.290253908234652,
6.415019801916096,
8.090276920446263
],
[
3.971790262446417,
2.2295988523562347,
2.0129949066265116
],
[
0.7733838646104945,
0.05174854462035752,
2.7135900034998945
],
[
6.246941642124396,
4.133672404939503,
5.366082916203202
],
[
2.603140006882486,
1.955822097203625,
5.910263249854414
]
] |
[
[
5.701861860946656,
0,
2.0023909058833436
],
[
2.1915320541704824,
8.370841899119721,
2.8788514555210853
],
[
0,
0,
9.119297808896249
]
] |
[
11,
11,
11,
11,
30,
30,
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.98068
| 1.444
| 0.06727
| 72
| 72
|
[
"Na",
"Se",
"Zn"
] |
mp-974058
|
mp-974058
|
LiCu3
|
# generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07166227
_cell_length_b 4.07166227
_cell_length_c 4.07166227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li1 Cu3'
_cell_volume 47.73096824
_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
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75820000
_cell_length_b 5.75820000
_cell_length_c 5.75820000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li4 Cu12'
_cell_volume 190.92387330
_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
Cu Cu4 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu11 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu12 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu13 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.5261629614506145,
2.4933737416105686,
6.107493405
],
[
1.1753876538168715,
0.8311245805368564,
2.0358311350000013
],
[
2.3507753076337434,
1.6622491610737118,
4.07166227
]
] |
[
[
3.5261629614506145,
0,
2.0358311349999996
],
[
1.1753876538168708,
3.3244983221474245,
2.0358311349999996
],
[
0,
0,
4.07166227
]
] |
[
3,
29,
29,
29
] |
[
1,
1,
1
] | -0.017561
| 0
| 0.017117
| 225
| 225
|
[
"Cu",
"Li"
] |
mp-22489
|
mp-22489
|
HfCuSi
|
# generated using pymatgen
data_HfCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88783100
_cell_length_b 6.45564900
_cell_length_c 7.28867100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSi
_chemical_formula_sum 'Hf4 Cu4 Si4'
_cell_volume 182.93450725
_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 0.25000000 0.51193300 0.69031000 1
Hf Hf1 1 0.75000000 0.48806700 0.30969000 1
Hf Hf2 1 0.25000000 0.01193300 0.80969000 1
Hf Hf3 1 0.75000000 0.98806700 0.19031000 1
Cu Cu4 1 0.75000000 0.83379300 0.57521100 1
Cu Cu5 1 0.25000000 0.16620700 0.42478900 1
Cu Cu6 1 0.75000000 0.33379300 0.92478900 1
Cu Cu7 1 0.25000000 0.66620700 0.07521100 1
Si Si8 1 0.25000000 0.27760600 0.10436800 1
Si Si9 1 0.75000000 0.72239400 0.89563200 1
Si Si10 1 0.25000000 0.77760600 0.39563200 1
Si Si11 1 0.75000000 0.22239400 0.60436800 1
|
# generated using pymatgen
data_HfCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88783100
_cell_length_b 6.45564900
_cell_length_c 7.28867100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSi
_chemical_formula_sum 'Hf4 Cu4 Si4'
_cell_volume 182.93450725
_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 0.25000000 0.51193300 0.30969000 1.0
Hf Hf1 1 0.75000000 0.48806700 0.69031000 1.0
Hf Hf2 1 0.25000000 0.01193300 0.19031000 1.0
Hf Hf3 1 0.75000000 0.98806700 0.80969000 1.0
Cu Cu4 1 0.75000000 0.83379300 0.42478900 1.0
Cu Cu5 1 0.25000000 0.16620700 0.57521100 1.0
Cu Cu6 1 0.75000000 0.33379300 0.07521100 1.0
Cu Cu7 1 0.25000000 0.66620700 0.92478900 1.0
Si Si8 1 0.25000000 0.27760600 0.89563200 1.0
Si Si9 1 0.75000000 0.72239400 0.10436800 1.0
Si Si10 1 0.25000000 0.77760600 0.60436800 1.0
Si Si11 1 0.75000000 0.22239400 0.39563200 1.0
|
[
[
0.9719577499999997,
3.304859759517,
5.03144247801
],
[
2.9158732499999998,
3.150789240483,
2.2572285219900006
],
[
0.97195775,
0.077035259517,
5.9015640219900005
],
[
2.9158732499999993,
6.378613740483001,
1.3871069780100005
],
[
2.9158732499999993,
5.3826749466570005,
4.192523734581001
],
[
0.9719577499999998,
1.072974053343,
3.0961472654190003
],
[
2.9158732499999998,
2.154850446657,
6.740482765419
],
[
0.9719577499999997,
4.300798553343,
0.5481882345810003
],
[
0.9719577499999998,
1.7921268962940002,
0.7607040149280002
],
[
2.9158732499999993,
4.663522103706,
6.527966985072
],
[
0.9719577499999996,
5.019951396294,
2.883631485072
],
[
2.9158732499999998,
1.435697603706,
4.405039514928
]
] |
[
[
3.887831,
0,
2.380609894887927e-16
],
[
-3.952944942134406e-16,
6.455649,
3.952944942134406e-16
],
[
0,
0,
7.288671
]
] |
[
72,
72,
72,
72,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.582631
| 0
| 0
| 62
| 62
|
[
"Hf",
"Cu",
"Si"
] |
mp-1190108
|
mp-1190108
|
Sr2TaInO6
|
# generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78917030
_cell_length_b 5.81645700
_cell_length_c 8.20777581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13270009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaInO6
_chemical_formula_sum 'Sr4 Ta2 In2 O12'
_cell_volume 276.37526213
_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 0.99328200 0.47251000 0.24980500 1
Sr Sr1 1 0.49328200 0.02749000 0.74980500 1
Sr Sr2 1 0.00671800 0.52749000 0.75019500 1
Sr Sr3 1 0.50671800 0.97251000 0.25019500 1
Ta Ta4 1 0.50000000 0.50000000 0.00000000 1
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1
In In6 1 0.50000000 0.50000000 0.50000000 1
In In7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.20147700 0.27521300 0.53818600 1
O O9 1 0.70147700 0.22478700 0.03818600 1
O O10 1 0.79852300 0.72478700 0.46181400 1
O O11 1 0.29852300 0.77521300 0.96181400 1
O O12 1 0.27385200 0.79606000 0.53572600 1
O O13 1 0.77385200 0.70394000 0.03572600 1
O O14 1 0.72614800 0.20394000 0.46427400 1
O O15 1 0.22614800 0.29606000 0.96427400 1
O O16 1 0.42999400 0.51646500 0.23860000 1
O O17 1 0.92999400 0.98353500 0.73860000 1
O O18 1 0.57000600 0.48353500 0.76140000 1
O O19 1 0.07000600 0.01646500 0.26140000 1
|
# generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78917030
_cell_length_b 5.81645700
_cell_length_c 10.03304423
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10773105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaInO6
_chemical_formula_sum 'Sr4 Ta2 In2 O12'
_cell_volume 276.37526235
_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 0.25652300 0.47251000 0.24980500 1.0
Sr Sr1 1 0.25652300 0.02749000 0.74980500 1.0
Sr Sr2 1 0.74347700 0.52749000 0.75019500 1.0
Sr Sr3 1 0.74347700 0.97251000 0.25019500 1.0
Ta Ta4 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.33670900 0.27521300 0.53818600 1.0
O O9 1 0.33670900 0.22478700 0.03818600 1.0
O O10 1 0.66329100 0.72478700 0.46181400 1.0
O O11 1 0.66329100 0.77521300 0.96181400 1.0
O O12 1 0.26187400 0.79606000 0.53572600 1.0
O O13 1 0.26187400 0.70394000 0.03572600 1.0
O O14 1 0.73812600 0.20394000 0.46427400 1.0
O O15 1 0.73812600 0.29606000 0.96427400 1.0
O O16 1 0.80860600 0.51646500 0.23860000 1.0
O O17 1 0.80860600 0.98353500 0.73860000 1.0
O O18 1 0.19139400 0.48353500 0.76140000 1.0
O O19 1 0.19139400 0.01646500 0.26140000 1.0
|
[
[
5.750263231385819,
2.74833409707,
2.037025495189025
],
[
2.8556858448098925,
0.15989440292999998,
6.14761740822905
],
[
0.03889154176603397,
3.06812290293,
6.157342298730923
],
[
2.9334689283419606,
5.65656259707,
2.046750385690899
],
[
2.894577386575927,
2.9082285,
-0.006704008040025202
],
[
0,
0,
4.103887905
],
[
2.894577386575927,
2.9082285,
4.097183896959974
],
[
0,
0,
0
],
[
1.166381536230316,
1.6007645803409998,
4.4146086252249
],
[
4.060958922806243,
1.3074639196589999,
0.30401671218487425
],
[
4.622773236921537,
4.215692419659,
3.77975916869505
],
[
1.7281958503456105,
4.508993080341,
7.890351081735075
],
[
1.585371612937181,
4.63024875942,
4.393447091568506
],
[
4.479948999513108,
4.09443674058,
0.2828551785284808
],
[
4.203783160214672,
1.18620824058,
3.8009207023514433
],
[
1.3092057736387452,
1.7220202594199998,
7.911512615391468
],
[
2.489301817526658,
3.0039964645049997,
1.9526099417996747
],
[
5.383879204102585,
5.720689035495,
6.0497938387596495
],
[
3.2998529556251954,
2.8124605354949996,
6.241757852120274
],
[
0.40527556904926865,
0.095767964505,
2.1445739551603
]
] |
[
[
5.789154773151854,
0,
-0.01340801608005076
],
[
-3.561552723714108e-16,
5.816457,
3.561552723714108e-16
],
[
0,
0,
8.20777581
]
] |
[
38,
38,
38,
38,
73,
73,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.101774
| 3.9889
| 0
| 14
| 14
|
[
"In",
"O",
"Sr",
"Ta"
] |
mp-1184107
|
mp-1184107
|
Dy2ZnRh
|
# generated using pymatgen
data_Dy2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93860347
_cell_length_b 4.93860347
_cell_length_c 4.93860347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRh
_chemical_formula_sum 'Dy2 Zn1 Rh1'
_cell_volume 85.17212300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98424001
_cell_length_b 6.98424001
_cell_length_c 6.98424001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRh
_chemical_formula_sum 'Dy8 Zn4 Rh4'
_cell_volume 340.68849296
_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 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4256520214126596,
1.0080882119532006,
2.469301735
],
[
4.276956064237979,
3.024264635859602,
7.4079052050000005
],
[
0,
0,
0
],
[
2.851304042825319,
2.0161764239064017,
4.938603469999999
]
] |
[
[
4.27695606423798,
0,
2.4693017350000006
],
[
1.4256520214126587,
4.032352847812803,
2.469301735
],
[
0,
0,
4.938603469999999
]
] |
[
66,
66,
30,
45
] |
[
1,
1,
1
] | -0.604662
| 0
| 0.021114
| 225
| 225
|
[
"Dy",
"Rh",
"Zn"
] |
mp-23303
|
mp-23303
|
RbBr
|
# generated using pymatgen
data_RbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20181800
_cell_length_b 4.20181800
_cell_length_c 4.20181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBr
_chemical_formula_sum 'Rb1 Br1'
_cell_volume 74.18425021
_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
Br Br1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20181800
_cell_length_b 4.20181800
_cell_length_c 4.20181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBr
_chemical_formula_sum 'Rb1 Br1'
_cell_volume 74.18425021
_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 1.0
Br Br1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.100909,
2.100909,
2.1009090000000006
]
] |
[
[
4.201818,
0,
2.572871482149867e-16
],
[
-2.572871482149867e-16,
4.201818,
2.572871482149867e-16
],
[
0,
0,
4.201818
]
] |
[
37,
35
] |
[
1,
1,
1
] | -1.973395
| 4.5276
| 0.055197
| 221
| 221
|
[
"Br",
"Rb"
] |
mp-865716
|
mp-865716
|
YbCl2
|
# generated using pymatgen
data_YbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38917700
_cell_length_b 6.38917700
_cell_length_c 4.15802100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCl2
_chemical_formula_sum 'Yb2 Cl4'
_cell_volume 169.73699828
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.30327500 0.30327500 0.00000000 1
Cl Cl3 1 0.69672500 0.69672500 0.00000000 1
Cl Cl4 1 0.19672500 0.80327500 0.50000000 1
Cl Cl5 1 0.80327500 0.19672500 0.50000000 1
|
# generated using pymatgen
data_YbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38917700
_cell_length_b 6.38917700
_cell_length_c 4.15802100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCl2
_chemical_formula_sum 'Yb2 Cl4'
_cell_volume 169.73699828
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.30327500 0.30327500 0.00000000 1.0
Cl Cl3 1 0.69672500 0.69672500 0.00000000 1.0
Cl Cl4 1 0.80327500 0.19672500 0.50000000 1.0
Cl Cl5 1 0.19672500 0.80327500 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0790105,
3.1945885,
3.1945885000000005
],
[
-1.1864853687885443e-16,
1.9376776546749999,
1.9376776546750003
],
[
4.158021,
4.451499345325001,
4.451499345325002
],
[
2.0790105,
1.2569108453250002,
5.132266154675
],
[
2.0790104999999994,
5.1322661546749995,
1.2569108453250006
]
] |
[
[
4.158021,
0,
2.546053554218738e-16
],
[
-3.9122425811179447e-16,
6.389177,
3.9122425811179447e-16
],
[
0,
0,
6.389177
]
] |
[
70,
70,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.891349
| 5.3995
| 0
| 136
| 136
|
[
"Yb",
"Cl"
] |
mp-1068653
|
mp-1068653
|
CaSi3Ir
|
# generated using pymatgen
data_CaSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79916513
_cell_length_b 5.79916513
_cell_length_c 5.79916513
_cell_angle_alpha 137.46968092
_cell_angle_beta 137.46968092
_cell_angle_gamma 61.71618535
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi3Ir
_chemical_formula_sum 'Ca1 Si3 Ir1'
_cell_volume 88.08963051
_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 0.99994700 0.99994700 0.00000000 1
Si Si1 1 0.40873200 0.40873200 0.00000000 1
Si Si2 1 0.25941300 0.75941300 0.50000000 1
Si Si3 1 0.75941300 0.25941300 0.50000000 1
Ir Ir4 1 0.64662600 0.64662600 0.00000000 1
|
# generated using pymatgen
data_CaSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20653600
_cell_length_b 4.20653600
_cell_length_c 9.95647400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi3Ir
_chemical_formula_sum 'Ca2 Si6 Ir2'
_cell_volume 176.17926117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.49994700 1.0
Ca Ca1 1 0.00000000 0.00000000 0.99994700 1.0
Si Si2 1 0.00000000 0.00000000 0.40873200 1.0
Si Si3 1 0.00000000 0.50000000 0.25941300 1.0
Si Si4 1 0.50000000 0.00000000 0.25941300 1.0
Si Si5 1 0.50000000 0.50000000 0.90873200 1.0
Si Si6 1 0.50000000 0.00000000 0.75941300 1.0
Si Si7 1 0.00000000 0.50000000 0.75941300 1.0
Ir Ir8 1 0.50000000 0.50000000 0.14662600 1.0
Ir Ir9 1 0.00000000 0.00000000 0.64662600 1.0
|
[
[
3.3261888334271417,
3.87468862883982,
2.747420316322208
],
[
1.359591872633592,
1.5837931736811621,
3.493448115396285
],
[
0.5660243571805098,
2.9426448758715544,
1.45438992738545
],
[
2.8229629235506097,
1.0051978767606924,
1.4543899276334253
],
[
2.1509141790551487,
2.5056072064941213,
-0.2724278521107278
]
] |
[
[
3.920121131759637,
0,
-1.5256459100722781
],
[
-0.5937560009805638,
3.874893998221725,
-1.5256459105682285
],
[
0,
0,
5.79916513
]
] |
[
20,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.634014
| 0
| 0
| 107
| 107
|
[
"Ca",
"Ir",
"Si"
] |
mp-1205333
|
mp-1205333
|
CaTiGeO5
|
# generated using pymatgen
data_CaTiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60933400
_cell_length_b 5.60933400
_cell_length_c 7.21346435
_cell_angle_alpha 75.96751871
_cell_angle_beta 75.96751871
_cell_angle_gamma 106.25842741
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiGeO5
_chemical_formula_sum 'Ca2 Ti2 Ge2 O10'
_cell_volume 199.30810016
_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 0.82739200 0.17260800 0.75000000 1
Ca Ca1 1 0.17260800 0.82739200 0.25000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.81669600 0.18330400 0.25000000 1
Ge Ge5 1 0.18330400 0.81669600 0.75000000 1
O O6 1 0.43253600 0.56746400 0.25000000 1
O O7 1 0.56746400 0.43253600 0.75000000 1
O O8 1 0.75065700 0.86918300 0.42108200 1
O O9 1 0.13081700 0.24934300 0.07891800 1
O O10 1 0.24934300 0.13081700 0.57891800 1
O O11 1 0.86918300 0.75065700 0.92108200 1
O O12 1 0.40038500 0.81466900 0.89197000 1
O O13 1 0.18533100 0.59961500 0.60803000 1
O O14 1 0.59961500 0.18533100 0.10803000 1
O O15 1 0.81466900 0.40038500 0.39197000 1
|
# generated using pymatgen
data_CaTiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73134000
_cell_length_b 8.97483000
_cell_length_c 7.21346435
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.83546202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiGeO5
_chemical_formula_sum 'Ca4 Ti4 Ge4 O20'
_cell_volume 398.61620048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.67260800 0.25000000 1.0
Ca Ca1 1 0.50000000 0.32739200 0.75000000 1.0
Ca Ca2 1 0.00000000 0.17260800 0.25000000 1.0
Ca Ca3 1 0.00000000 0.82739200 0.75000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge8 1 0.50000000 0.68330400 0.75000000 1.0
Ge Ge9 1 0.50000000 0.31669600 0.25000000 1.0
Ge Ge10 1 0.00000000 0.18330400 0.75000000 1.0
Ge Ge11 1 0.00000000 0.81669600 0.25000000 1.0
O O12 1 0.50000000 0.06746400 0.75000000 1.0
O O13 1 0.50000000 0.93253600 0.25000000 1.0
O O14 1 0.80992000 0.05926300 0.57891800 1.0
O O15 1 0.19008000 0.05926300 0.92108200 1.0
O O16 1 0.19008000 0.94073700 0.42108200 1.0
O O17 1 0.80992000 0.94073700 0.07891800 1.0
O O18 1 0.60752700 0.20714200 0.10803000 1.0
O O19 1 0.39247300 0.20714200 0.39197000 1.0
O O20 1 0.39247300 0.79285800 0.89197000 1.0
O O21 1 0.60752700 0.79285800 0.60803000 1.0
O O22 1 0.00000000 0.56746400 0.75000000 1.0
O O23 1 0.00000000 0.43253600 0.25000000 1.0
O O24 1 0.30992000 0.55926300 0.57891800 1.0
O O25 1 0.69008000 0.55926300 0.92108200 1.0
O O26 1 0.69008000 0.44073700 0.42108200 1.0
O O27 1 0.30992000 0.44073700 0.07891800 1.0
O O28 1 0.10752700 0.70714200 0.10803000 1.0
O O29 1 0.89247300 0.70714200 0.39197000 1.0
O O30 1 0.89247300 0.29285800 0.89197000 1.0
O O31 1 0.10752700 0.29285800 0.60803000 1.0
|
[
[
-0.6812768214672885,
4.200862029815436,
4.049992262809604
],
[
4.164535230869942,
0.8763710469068859,
0.4432600878096049
],
[
1.7416292047013262,
2.538616538361161,
-1.3601059996903953
],
[
1.7416292047013262,
2.538616538361161,
2.2466261753096046
],
[
-0.6021197166635688,
4.1465559448268134,
0.44326008780960485
],
[
4.085378126066222,
0.9306771318955087,
4.049992262809605
],
[
2.2409050946114015,
2.1960860860731666,
0.4432600878096047
],
[
1.2423533147912502,
2.881146990649156,
4.049992262809605
],
[
1.100681107560122,
0.6641883993975833,
2.5204020985843996
],
[
3.2597440000442623,
3.8112605496731478,
-1.6338819229651897
],
[
2.3825773018425296,
4.413044677324739,
1.97285025203481
],
[
0.22351440935839026,
1.265972527049174,
6.127134273584399
],
[
2.900065524988372,
0.9409686833420243,
5.366584032236523
],
[
3.64915417896405,
2.032847965423467,
2.7334004933826868
],
[
0.5831928844142804,
4.136264393380298,
-0.8733316816173137
],
[
-0.16589576956139754,
3.0443851112988556,
1.7598518572365232
]
] |
[
[
5.44194263045488,
0,
-1.3601059996903953
],
[
-1.958684221052228,
5.077233076722322,
-1.3601059996903955
],
[
0,
0,
7.21346435
]
] |
[
20,
20,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.047114
| 2.707
| 0.002079
| 15
| 15
|
[
"Ca",
"Ge",
"O",
"Ti"
] |
mp-1218252
|
mp-1218252
|
SrLaMnFeO6
|
# generated using pymatgen
data_SrLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53351100
_cell_length_b 5.55030937
_cell_length_c 7.79260175
_cell_angle_alpha 89.95403565
_cell_angle_beta 90.00085836
_cell_angle_gamma 90.00012422
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaMnFeO6
_chemical_formula_sum 'Sr2 La2 Mn2 Fe2 O12'
_cell_volume 239.33174664
_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 0.51636000 0.49830500 0.75023700 1
Sr Sr1 1 0.98362400 0.99825100 0.25023600 1
La La2 1 0.02439700 0.00507200 0.75020300 1
La La3 1 0.47558300 0.50511400 0.25021300 1
Mn Mn4 1 0.99920000 0.49997300 0.00011400 1
Mn Mn5 1 0.50075900 0.99993900 0.50003400 1
Fe Fe6 1 0.50269200 0.00028000 0.99989200 1
Fe Fe7 1 0.99726800 0.50014400 0.50002000 1
O O8 1 0.99510700 0.56538800 0.75622500 1
O O9 1 0.50491900 0.06539700 0.25623700 1
O O10 1 0.48848200 0.95033500 0.74366200 1
O O11 1 0.01155500 0.45032800 0.24364800 1
O O12 1 0.26498800 0.27348400 0.97209400 1
O O13 1 0.23505400 0.77342800 0.47214800 1
O O14 1 0.77432000 0.21645200 0.53177200 1
O O15 1 0.72567400 0.71648500 0.03171700 1
O O16 1 0.71724100 0.72684400 0.46830300 1
O O17 1 0.78278600 0.22682500 0.96824700 1
O O18 1 0.22692400 0.76399900 0.02746500 1
O O19 1 0.27306600 0.26395600 0.52752900 1
|
# generated using pymatgen
data_SrLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55030937
_cell_length_b 5.53351100
_cell_length_c 9.57078738
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.49100214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaMnFeO6
_chemical_formula_sum 'Sr2 La2 Mn2 Fe2 O12'
_cell_volume 239.33174680
_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 0.25193200 0.73363200 0.75023700 1.0
Sr Sr1 1 0.25193200 0.26636800 0.25023700 1.0
La La2 1 0.74513100 0.22559500 0.75020300 1.0
La La3 1 0.74513100 0.77440500 0.25020300 1.0
Mn Mn4 1 0.50014100 0.25079200 0.00011400 1.0
Mn Mn5 1 0.50014100 0.74920800 0.50011400 1.0
Fe Fe6 1 0.99961200 0.74730000 0.99989200 1.0
Fe Fe7 1 0.99961200 0.25270000 0.49989200 1.0
O O8 1 0.19083700 0.25488500 0.75622500 1.0
O O9 1 0.19083700 0.74511500 0.25622500 1.0
O O10 1 0.79332700 0.76151000 0.74366200 1.0
O O11 1 0.79332700 0.23849000 0.24366200 1.0
O O12 1 0.69861000 0.98500400 0.97209400 1.0
O O13 1 0.69861000 0.01499600 0.47209400 1.0
O O14 1 0.31532000 0.47567200 0.53177200 1.0
O O15 1 0.31532000 0.52432800 0.03177200 1.0
O O16 1 0.74145900 0.53275100 0.46830300 1.0
O O17 1 0.74145900 0.46724900 0.96830300 1.0
O O18 1 0.26346600 0.02306800 0.02746500 1.0
O O19 1 0.26346600 0.97693200 0.52746500 1.0
|
[
[
2.6762332227719807,
2.7657460206331614,
1.944044734946715
],
[
0.09062872182767864,
5.5406000960116275,
5.838166068547054
],
[
5.3985099922219435,
0.028151160065926283,
1.9464650794549074
],
[
2.901873282274454,
2.8035380649724537,
5.840498934139493
],
[
0.004432791792147752,
2.7750039336832337,
7.789487137290506
],
[
2.7625675307425115,
5.54996901521338,
3.8915421917067468
],
[
2.7518592914298474,
0.0015540861235132804,
0.000799128078548511
],
[
0.015123537089241672,
2.7759530362800935,
3.893917845296732
],
[
0.02708223510980425,
3.1380773042890238,
1.8971236280531152
],
[
2.7395369416653734,
0.3629734650692786,
5.795516625832083
],
[
2.8305018516890996,
5.274651557817835,
1.9932660625742993
],
[
5.469576668690438,
2.499458913676745,
5.891862838560087
],
[
4.067200259357831,
1.5179203192960928,
0.2161816925762524
],
[
4.232846360258855,
4.292763294059391,
4.1098332249275895
],
[
1.2488053525411804,
1.2013751771667736,
3.6477318451155116
],
[
1.5179945123276146,
3.976712129305046,
7.5422308235743145
],
[
1.564658734547713,
4.034207765567453,
4.140043172173421
],
[
1.2019587725503047,
1.2589485177353565,
0.24641051107698486
],
[
4.2778336918504385,
4.240429443850082,
7.575112058710773
],
[
4.022500443486782,
1.4650369886359698,
3.6805427837841247
]
] |
[
[
5.533510999379039,
0,
-0.0000828986801838355
],
[
0.00001196663148565979,
5.550307583976002,
-0.004452620023581225
],
[
0,
0,
7.79260175
]
] |
[
38,
38,
57,
57,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.691291
| 0.1607
| 0.05192
| 7
| 7
|
[
"Fe",
"La",
"Mn",
"O",
"Sr"
] |
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