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-20460 | mp-20460 | NiSeO3 | # generated using pymatgen
data_NiSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01392400
_cell_length_b 5.94957400
_cell_length_c 7.62682700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSeO3
_chemical_formula_sum 'Ni4 Se4 O12'
_cell_volume 227.51367871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.49999900 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.49999900 0.50000000 1
Se Se4 1 0.98149800 0.01967600 0.25000000 1
Se Se5 1 0.48149800 0.48032600 0.75000000 1
Se Se6 1 0.51850100 0.51967500 0.25000000 1
Se Se7 1 0.01850100 0.98032500 0.75000000 1
O O8 1 0.32486100 0.07338900 0.25000000 1
O O9 1 0.82486100 0.42661000 0.75000000 1
O O10 1 0.67513800 0.92660900 0.75000000 1
O O11 1 0.17513800 0.57338900 0.25000000 1
O O12 1 0.85887700 0.18304600 0.42496400 1
O O13 1 0.35887700 0.31695300 0.57503600 1
O O14 1 0.64112200 0.68304500 0.07503600 1
O O15 1 0.14112300 0.81695500 0.92496500 1
O O16 1 0.14112300 0.81695500 0.57503600 1
O O17 1 0.64112200 0.68304500 0.42496400 1
O O18 1 0.35887700 0.31695300 0.92496500 1
O O19 1 0.85887700 0.18304600 0.07503600 1
| # generated using pymatgen
data_NiSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01392400
_cell_length_b 5.94957400
_cell_length_c 7.62682700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSeO3
_chemical_formula_sum 'Ni4 Se4 O12'
_cell_volume 227.51367871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Se Se4 1 0.98149800 0.51967650 0.25000000 1.0
Se Se5 1 0.48149800 0.98032350 0.75000000 1.0
Se Se6 1 0.51850200 0.01967650 0.25000000 1.0
Se Se7 1 0.01850200 0.48032350 0.75000000 1.0
O O8 1 0.32486100 0.57338950 0.25000000 1.0
O O9 1 0.82486100 0.92661050 0.75000000 1.0
O O10 1 0.67513900 0.42661050 0.75000000 1.0
O O11 1 0.17513900 0.07338950 0.25000000 1.0
O O12 1 0.85887700 0.68304650 0.42496400 1.0
O O13 1 0.35887700 0.81695350 0.57503600 1.0
O O14 1 0.64112300 0.18304650 0.07503600 1.0
O O15 1 0.14112300 0.31695350 0.92496400 1.0
O O16 1 0.14112300 0.31695350 0.57503600 1.0
O O17 1 0.64112300 0.18304650 0.42496400 1.0
O O18 1 0.35887700 0.81695350 0.92496400 1.0
O O19 1 0.85887700 0.68304650 0.07503600 1.0
| [
[
-1.821528045784201e-16,
2.9747810504260004,
1.821528045784201e-16
],
[
2.506962,
0,
3.8134135
],
[
2.506962,
0,
1.5350714944420235e-16
],
[
-1.821528045784201e-16,
2.9747810504260004,
3.8134135
],
[
4.921156378152,
0.117063818024,
1.90670... | [
[
5.013924,
0,
3.070142988884047e-16
],
[
-3.6430633776951572e-16,
5.949574,
3.6430633776951572e-16
],
[
0,
0,
7.626827
]
] | [
28,
28,
28,
28,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.255104 | 0 | 0 | 62 | 62 | [
"Ni",
"O",
"Se"
] |
mp-996 | mp-996 | OsO2 | # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51649100
_cell_length_b 4.51649100
_cell_length_c 3.22237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os2 O4'
_cell_volume 65.73217056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.50000000 0.50000000 0.50000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.80841000 0.19159000 0.50000000 1
O O3 1 0.19159000 0.80841000 0.50000000 1
O O4 1 0.30841000 0.30841000 0.00000000 1
O O5 1 0.69159000 0.69159000 0.00000000 1
| # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51649100
_cell_length_b 4.51649100
_cell_length_c 3.22237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os2 O4'
_cell_volume 65.73217056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.50000000 0.50000000 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.19159000 0.80841000 0.50000000 1.0
O O3 1 0.80841000 0.19159000 0.50000000 1.0
O O4 1 0.30841000 0.30841000 0.00000000 1.0
O O5 1 0.69159000 0.69159000 0.00000000 1.0
| [
[
1.6111859999999996,
2.2582455,
2.2582455000000006
],
[
0,
0,
0
],
[
1.6111859999999996,
3.65117648931,
0.8653145106900004
],
[
1.6111859999999998,
0.8653145106900002,
3.65117648931
],
[
3.222372,
1.3929309893100001,
1.3929309893100004
]... | [
[
3.222372,
0,
1.9731337777310274e-16
],
[
-2.7655531232639144e-16,
4.516491,
2.7655531232639144e-16
],
[
0,
0,
4.516491
]
] | [
76,
76,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.343401 | 0 | 0 | 136 | 136 | [
"Os",
"O"
] |
mp-1227377 | mp-1227377 | BaSrZnWO6 | # generated using pymatgen
data_BaSrZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77295411
_cell_length_b 5.77295411
_cell_length_c 5.77295411
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrZnWO6
_chemical_formula_sum 'Ba1 Sr1 Zn1 W1 O6'
_cell_volume 136.04397671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76043100 0.23956900 0.23956900 1
O O5 1 0.76043100 0.76043100 0.23956900 1
O O6 1 0.23956900 0.76043100 0.23956900 1
O O7 1 0.23956900 0.23956900 0.76043100 1
O O8 1 0.76043100 0.23956900 0.76043100 1
O O9 1 0.23956900 0.76043100 0.76043100 1
| # generated using pymatgen
data_BaSrZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16419000
_cell_length_b 8.16419000
_cell_length_c 8.16419000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrZnWO6
_chemical_formula_sum 'Ba4 Sr4 Zn4 W4 O24'
_cell_volume 544.17590630
_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
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23956900 1.0
O O17 1 0.76043100 0.00000000 0.00000000 1.0
O O18 1 0.00000000 0.26043100 0.50000000 1.0
O O19 1 0.73956900 0.00000000 0.50000000 1.0
O O20 1 0.00000000 0.73956900 0.50000000 1.0
O O21 1 0.00000000 0.00000000 0.76043100 1.0
O O22 1 0.00000000 0.50000000 0.73956900 1.0
O O23 1 0.76043100 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.76043100 0.00000000 1.0
O O25 1 0.73956900 0.50000000 0.00000000 1.0
O O26 1 0.00000000 0.23956900 0.00000000 1.0
O O27 1 0.00000000 0.50000000 0.26043100 1.0
O O28 1 0.50000000 0.00000000 0.73956900 1.0
O O29 1 0.26043100 0.00000000 0.50000000 1.0
O O30 1 0.50000000 0.26043100 0.00000000 1.0
O O31 1 0.23956900 0.00000000 0.00000000 1.0
O O32 1 0.50000000 0.73956900 0.00000000 1.0
O O33 1 0.50000000 0.00000000 0.26043100 1.0
O O34 1 0.50000000 0.50000000 0.23956900 1.0
O O35 1 0.26043100 0.50000000 0.00000000 1.0
O O36 1 0.50000000 0.76043100 0.50000000 1.0
O O37 1 0.23956900 0.50000000 0.50000000 1.0
O O38 1 0.50000000 0.23956900 0.50000000 1.0
O O39 1 0.50000000 0.50000000 0.76043100 1.0
| [
[
1.6665083047139275,
1.1783993231669145,
2.8864770549999976
],
[
4.999524914141784,
3.5351979695007465,
8.659431164999999
],
[
3.3330166094278564,
2.3567986463338304,
5.772954109999999
],
[
0,
0,
0
],
[
2.4649957608179505,
3.584365502860563,
... | [
[
4.999524914141784,
0,
2.886477055
],
[
1.666508304713928,
4.713597292667663,
2.886477055
],
[
0,
0,
5.772954109999999
]
] | [
56,
38,
30,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653265 | 3.409 | 0.016025 | 216 | 216 | [
"Ba",
"O",
"Sr",
"W",
"Zn"
] |
mp-1216766 | mp-1216766 | Tm(Fe5Re)2 | # generated using pymatgen
data_Tm(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69215700
_cell_length_b 6.46311657
_cell_length_c 6.46311657
_cell_angle_alpha 96.84405708
_cell_angle_beta 111.28424358
_cell_angle_gamma 68.71575642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Fe5Re)2
_chemical_formula_sum 'Tm1 Fe10 Re2'
_cell_volume 170.15624576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.71857000 0.78143000 0.21857000 1
Fe Fe2 1 0.28143000 0.21857000 0.78143000 1
Fe Fe3 1 0.50000000 0.77237400 0.77237400 1
Fe Fe4 1 0.50000000 0.22762600 0.22762600 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.64200700 0.35799300 0.64200700 1
Fe Fe10 1 0.35799300 0.64200700 0.35799300 1
Re Re11 1 0.00000000 0.35733100 0.35733100 1
Re Re12 1 0.00000000 0.64266900 0.64266900 1
| # generated using pymatgen
data_Tm(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69215700
_cell_length_b 8.45476800
_cell_length_c 8.57834800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Fe5Re)2
_chemical_formula_sum 'Tm2 Fe20 Re4'
_cell_volume 340.31249180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.28143000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.71857000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.77237400 1.0
Fe Fe5 1 0.50000000 0.00000000 0.22762600 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.85799300 0.50000000 1.0
Fe Fe11 1 0.50000000 0.14200700 0.50000000 1.0
Fe Fe12 1 0.50000000 0.78143000 0.00000000 1.0
Fe Fe13 1 0.50000000 0.21857000 0.00000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.27237400 1.0
Fe Fe15 1 0.00000000 0.50000000 0.72762600 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.35799300 0.00000000 1.0
Fe Fe21 1 0.00000000 0.64200700 0.00000000 1.0
Re Re22 1 0.00000000 0.00000000 0.35733100 1.0
Re Re23 1 0.00000000 0.00000000 0.64266900 1.0
Re Re24 1 0.50000000 0.50000000 0.85733100 1.0
Re Re25 1 0.50000000 0.50000000 0.14266900 1.0
| [
[
0,
0,
0
],
[
3.8695182707630917,
4.705490483894786,
2.993360365836762
],
[
2.6569284710010517,
1.3161499495346778,
6.106021104908877
],
[
4.845214583235905,
4.650958508129649,
6.951909577288523
],
[
1.681232158528237,
1.370681925299815,
2... | [
[
4.372110317498713,
0,
1.7032288995523512
],
[
2.15433642426543,
6.0216404334294635,
0.93303636530375
],
[
0,
0,
6.463116205889538
]
] | [
69,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75
] | [
1,
1,
1
] | -0.047702 | 0 | 0.019901 | 71 | 71 | [
"Fe",
"Re",
"Tm"
] |
mp-754834 | mp-754834 | Er2TeO2 | # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87802237
_cell_length_b 3.87802237
_cell_length_c 7.19902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO2
_chemical_formula_sum 'Er2 Te1 O2'
_cell_volume 93.76156462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.19419600 1
Er Er1 1 0.33333300 0.66666700 0.80580400 1
Te Te2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.66666700 0.33333300 0.88008700 1
O O4 1 0.33333300 0.66666700 0.11991300 1
| # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87802237
_cell_length_b 3.87802237
_cell_length_c 7.19902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO2
_chemical_formula_sum 'Er2 Te1 O2'
_cell_volume 93.76157047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.19419600 1.0
Er Er1 1 0.33333333 0.66666667 0.80580400 1.0
Te Te2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.66666667 0.33333333 0.88008700 1.0
O O4 1 0.33333333 0.66666667 0.11991300 1.0
| [
[
-6.616197218248458e-16,
2.238977331213816,
5.801002335296
],
[
1.939010998014039,
1.119488665606908,
1.3980216647040018
],
[
0,
0,
3.599512
],
[
-6.616197218248458e-16,
2.238977331213816,
0.8632565649120009
],
[
1.939010998014039,
1.119488665... | [
[
3.8780219960280786,
0,
1.0985542232215769e-15
],
[
-1.9390109980140402,
3.3584659968207236,
2.374603841221167e-16
],
[
0,
0,
7.199024
]
] | [
68,
68,
52,
8,
8
] | [
1,
1,
1
] | -3.257967 | 0.4936 | 0.078892 | 164 | 164 | [
"Er",
"O",
"Te"
] |
mp-755743 | mp-755743 | Li2TiCrO4 | # generated using pymatgen
data_Li2TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93800186
_cell_length_b 5.93783218
_cell_length_c 5.90756214
_cell_angle_alpha 119.82003082
_cell_angle_beta 119.82465185
_cell_angle_gamma 89.86837951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCrO4
_chemical_formula_sum 'Li4 Ti2 Cr2 O8'
_cell_volume 148.23912191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999600 0.49999700 0.49999700 1
Li Li1 1 0.49999600 0.49999700 0.49999700 1
Li Li2 1 0.49999600 0.99999700 0.99999700 1
Li Li3 1 0.49999600 0.49999700 0.99999700 1
Ti Ti4 1 0.99999600 0.99999700 0.49999700 1
Ti Ti5 1 0.99999600 0.99999700 0.99999700 1
Cr Cr6 1 0.00002700 0.50001700 0.99999100 1
Cr Cr7 1 0.50002800 0.00002800 0.50004700 1
O O8 1 0.24442300 0.75555500 0.01572500 1
O O9 1 0.24590400 0.23279800 0.48939200 1
O O10 1 0.24442400 0.75557600 0.48427400 1
O O11 1 0.76721200 0.75409300 0.01063400 1
O O12 1 0.23278100 0.24590100 0.98936100 1
O O13 1 0.75556800 0.24441800 0.51572100 1
O O14 1 0.75408800 0.76719600 0.51060200 1
O O15 1 0.75556900 0.24443900 0.98426900 1
| # generated using pymatgen
data_Li2TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90756214
_cell_length_b 5.98321806
_cell_length_c 8.38783185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCrO4
_chemical_formula_sum 'Li8 Ti4 Cr4 O16'
_cell_volume 296.47825453
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.25000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.00000000 0.50000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti8 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti9 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti10 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti11 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr12 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr13 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.23426450 0.25000000 0.50556550 1.0
O O17 1 0.50000000 0.51064550 0.24344650 1.0
O O18 1 0.76573550 0.25000000 0.50556550 1.0
O O19 1 0.50000000 0.98935450 0.24344650 1.0
O O20 1 0.00000000 0.51064550 0.25655350 1.0
O O21 1 0.73426450 0.25000000 0.99443450 1.0
O O22 1 0.00000000 0.98935450 0.25655350 1.0
O O23 1 0.26573550 0.25000000 0.99443450 1.0
O O24 1 0.73426450 0.75000000 0.00556550 1.0
O O25 1 0.00000000 0.01064550 0.74344650 1.0
O O26 1 0.26573550 0.75000000 0.00556550 1.0
O O27 1 0.00000000 0.48935450 0.74344650 1.0
O O28 1 0.50000000 0.01064550 0.75655350 1.0
O O29 1 0.23426450 0.75000000 0.49443450 1.0
O O30 1 0.50000000 0.48935450 0.75655350 1.0
O O31 1 0.76573550 0.75000000 0.49443450 1.0
| [
[
4.260424258057279,
2.435489804918123,
7.413862071693295
],
[
4.260424258057279,
2.435489804918123,
4.444861141693296
],
[
3.395728654079621,
4.870994222862752,
2.982626392290829
],
[
1.6978669211266224,
2.435489804918123,
2.9758061718459423
],
[
... | [
[
5.1251146738613125,
0,
2.9381099396947064
],
[
3.3957234659059967,
4.87100883588926,
0.013640440889772785
],
[
0,
0,
5.93800186
]
] | [
3,
3,
3,
3,
22,
22,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.654409 | 0 | 0.079877 | 74 | 74 | [
"Cr",
"Li",
"O",
"Ti"
] |
mp-865378 | mp-865378 | LuSnRh2 | # generated using pymatgen
data_LuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65419522
_cell_length_b 4.65419522
_cell_length_c 4.65419522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnRh2
_chemical_formula_sum 'Lu1 Sn1 Rh2'
_cell_volume 71.28838714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58202600
_cell_length_b 6.58202600
_cell_length_c 6.58202600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnRh2
_chemical_formula_sum 'Lu4 Sn4 Rh8'
_cell_volume 285.15354882
_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 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.6871008631280695,
1.900067242050082,
4.654195219999999
],
[
0,
0,
0
],
[
4.030651294692104,
2.8501008630751237,
6.981292830000001
],
[
1.3435504315640343,
0.9500336210250397,
2.327097609999999
]
] | [
[
4.030651294692104,
0,
2.3270976100000005
],
[
1.343550431564035,
3.8001344841001656,
2.3270976100000005
],
[
0,
0,
4.65419522
]
] | [
71,
50,
45,
45
] | [
1,
1,
1
] | -0.856261 | 0 | 0 | 225 | 225 | [
"Lu",
"Sn",
"Rh"
] |
mp-1224529 | mp-1224529 | HfInNi2 | # generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22555600
_cell_length_b 3.22555600
_cell_length_c 6.20953800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInNi2
_chemical_formula_sum 'Hf1 In1 Ni2'
_cell_volume 64.60534673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.22387700 1
Ni Ni3 1 0.50000000 0.50000000 0.77612300 1
| # generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22555600
_cell_length_b 3.22555600
_cell_length_c 6.20953800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInNi2
_chemical_formula_sum 'Hf1 In1 Ni2'
_cell_volume 64.60534673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.22387700 1.0
Ni Ni3 1 0.50000000 0.50000000 0.77612300 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.104769
],
[
1.612778,
1.612778,
1.3901727388260001
],
[
1.612778,
1.612778,
4.819365261174
]
] | [
[
3.225556,
0,
1.9750834154352701e-16
],
[
-1.9750834154352701e-16,
3.225556,
1.9750834154352701e-16
],
[
0,
0,
6.209538
]
] | [
72,
49,
28,
28
] | [
1,
1,
1
] | -0.35148 | 0 | 0.077991 | 123 | 123 | [
"Hf",
"In",
"Ni"
] |
mp-569257 | mp-569257 | Ca3(B3Rh4)2 | # generated using pymatgen
data_Ca3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87282491
_cell_length_b 9.00537526
_cell_length_c 5.63805389
_cell_angle_alpha 81.27037665
_cell_angle_beta 64.36534679
_cell_angle_gamma 34.36427656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(B3Rh4)2
_chemical_formula_sum 'Ca3 B6 Rh8'
_cell_volume 233.40302451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31794100 0.31794100 0.68205900 1
Ca Ca1 1 0.68205900 0.68205900 0.31794100 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
B B3 1 0.66873100 0.98902100 0.01097900 1
B B4 1 0.98902100 0.66873100 0.33126900 1
B B5 1 0.33126900 0.01097900 0.98902100 1
B B6 1 0.01097900 0.33126900 0.66873100 1
B B7 1 0.16635700 0.83364300 0.16635700 1
B B8 1 0.83364300 0.16635700 0.83364300 1
Rh Rh9 1 0.58476400 0.58476400 0.91523600 1
Rh Rh10 1 0.91346800 0.91346800 0.08653200 1
Rh Rh11 1 0.41523600 0.41523600 0.08476400 1
Rh Rh12 1 0.08476400 0.08476400 0.41523600 1
Rh Rh13 1 0.91523600 0.91523600 0.58476400 1
Rh Rh14 1 0.25000000 0.25000000 0.25000000 1
Rh Rh15 1 0.08653200 0.08653200 0.91346800 1
Rh Rh16 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Ca3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55189400
_cell_length_b 9.81463600
_cell_length_c 17.13369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(B3Rh4)2
_chemical_formula_sum 'Ca12 B24 Rh32'
_cell_volume 933.61209754
_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 0.00000000 0.31794100 1.0
Ca Ca1 1 0.50000000 0.00000000 0.18205900 1.0
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.81794100 1.0
Ca Ca4 1 0.50000000 0.50000000 0.68205900 1.0
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.00000000 0.81794100 1.0
Ca Ca7 1 0.00000000 0.00000000 0.68205900 1.0
Ca Ca8 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca9 1 0.50000000 0.50000000 0.31794100 1.0
Ca Ca10 1 0.00000000 0.50000000 0.18205900 1.0
Ca Ca11 1 0.00000000 0.50000000 0.00000000 1.0
B B12 1 0.00000000 0.33985500 0.32887600 1.0
B B13 1 0.50000000 0.16014500 0.32887600 1.0
B B14 1 0.00000000 0.16014500 0.17112400 1.0
B B15 1 0.50000000 0.33985500 0.17112400 1.0
B B16 1 0.00000000 0.16635700 0.00000000 1.0
B B17 1 0.50000000 0.33364300 0.00000000 1.0
B B18 1 0.00000000 0.83985500 0.82887600 1.0
B B19 1 0.50000000 0.66014500 0.82887600 1.0
B B20 1 0.00000000 0.66014500 0.67112400 1.0
B B21 1 0.50000000 0.83985500 0.67112400 1.0
B B22 1 0.00000000 0.66635700 0.50000000 1.0
B B23 1 0.50000000 0.83364300 0.50000000 1.0
B B24 1 0.50000000 0.33985500 0.82887600 1.0
B B25 1 0.00000000 0.16014500 0.82887600 1.0
B B26 1 0.50000000 0.16014500 0.67112400 1.0
B B27 1 0.00000000 0.33985500 0.67112400 1.0
B B28 1 0.50000000 0.16635700 0.50000000 1.0
B B29 1 0.00000000 0.33364300 0.50000000 1.0
B B30 1 0.50000000 0.83985500 0.32887600 1.0
B B31 1 0.00000000 0.66014500 0.32887600 1.0
B B32 1 0.50000000 0.66014500 0.17112400 1.0
B B33 1 0.00000000 0.83985500 0.17112400 1.0
B B34 1 0.50000000 0.66635700 0.00000000 1.0
B B35 1 0.00000000 0.83364300 0.00000000 1.0
Rh Rh36 1 0.75000000 0.25000000 0.08476400 1.0
Rh Rh37 1 0.50000000 0.00000000 0.41346800 1.0
Rh Rh38 1 0.25000000 0.25000000 0.41523600 1.0
Rh Rh39 1 0.25000000 0.25000000 0.08476400 1.0
Rh Rh40 1 0.75000000 0.25000000 0.41523600 1.0
Rh Rh41 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh42 1 0.00000000 0.00000000 0.08653200 1.0
Rh Rh43 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh44 1 0.75000000 0.75000000 0.58476400 1.0
Rh Rh45 1 0.50000000 0.50000000 0.91346800 1.0
Rh Rh46 1 0.25000000 0.75000000 0.91523600 1.0
Rh Rh47 1 0.25000000 0.75000000 0.58476400 1.0
Rh Rh48 1 0.75000000 0.75000000 0.91523600 1.0
Rh Rh49 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh50 1 0.00000000 0.50000000 0.58653200 1.0
Rh Rh51 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh52 1 0.25000000 0.25000000 0.58476400 1.0
Rh Rh53 1 0.00000000 0.00000000 0.91346800 1.0
Rh Rh54 1 0.75000000 0.25000000 0.91523600 1.0
Rh Rh55 1 0.75000000 0.25000000 0.58476400 1.0
Rh Rh56 1 0.25000000 0.25000000 0.91523600 1.0
Rh Rh57 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh58 1 0.50000000 0.00000000 0.58653200 1.0
Rh Rh59 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh60 1 0.25000000 0.75000000 0.08476400 1.0
Rh Rh61 1 0.00000000 0.50000000 0.41346800 1.0
Rh Rh62 1 0.75000000 0.75000000 0.41523600 1.0
Rh Rh63 1 0.75000000 0.75000000 0.08476400 1.0
Rh Rh64 1 0.25000000 0.75000000 0.41523600 1.0
Rh Rh65 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh66 1 0.50000000 0.50000000 0.08653200 1.0
Rh Rh67 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
1.6792176828881724,
5.448217430314148e-16,
3.8231421925459927
],
[
3.6023209764485373,
0,
6.893629093117807
],
[
2.6407693296683568,
0,
0.855698014675474
],
[
4.377740638469902,
1.5717648815151204,
4.500606765705532
],
[
7.01850996889407,
3.3... | [
[
5.281538659336711,
0,
1.7113960293509474
],
[
2.640769331771219,
4.907317997799248,
0.8556980139220158
],
[
0,
0,
9.005375256312854
]
] | [
20,
20,
20,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.620126 | 0 | 0 | 69 | 69 | [
"B",
"Ca",
"Rh"
] |
mp-973629 | mp-973629 | LuAlPd | # generated using pymatgen
data_LuAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04009515
_cell_length_b 7.04009515
_cell_length_c 4.02255100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999202
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlPd
_chemical_formula_sum 'Lu3 Al3 Pd3'
_cell_volume 172.65902472
_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
Lu Lu0 1 0.58668900 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.58668900 0.00000000 1
Lu Lu2 1 0.41331100 0.41331100 0.00000000 1
Al Al3 1 0.24074700 0.00000000 0.50000000 1
Al Al4 1 0.00000000 0.24074700 0.50000000 1
Al Al5 1 0.75925300 0.75925300 0.50000000 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.50000000 1
Pd Pd8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_LuAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04009515
_cell_length_b 7.04009515
_cell_length_c 4.02255100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAlPd
_chemical_formula_sum 'Lu3 Al3 Pd3'
_cell_volume 172.65901081
_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
Lu Lu0 1 0.58668900 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.58668900 0.00000000 1.0
Lu Lu2 1 0.41331100 0.41331100 0.00000000 1.0
Al Al3 1 0.24074700 0.00000000 0.50000000 1.0
Al Al4 1 0.00000000 0.24074700 0.50000000 1.0
Al Al5 1 0.75925300 0.75925300 0.50000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.50000000 1.0
Pd Pd8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
9.647673639054559e-16,
2.51991655308642,
1.4548740323037312
],
[
4.022551000000003,
6.096901735222192,
0.6102979592985313
],
[
1.3694733504850533e-15,
3.5769851821357728,
-2.0651736899218998
],
[
2.0112755000000018,
4.629090933172655,
2.672606036734335
... | [
[
4.022551,
0,
2.4631021032784923e-16
],
[
2.334240714390509e-15,
6.096901735222192,
-3.5200484241598193
],
[
0,
0,
7.04009515
]
] | [
71,
71,
71,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | -0.90008 | 0 | 0 | 189 | 189 | [
"Al",
"Lu",
"Pd"
] |
mp-862486 | mp-862486 | Sc2AlOs | # generated using pymatgen
data_Sc2AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65099202
_cell_length_b 4.65099202
_cell_length_c 4.65099202
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlOs
_chemical_formula_sum 'Sc2 Al1 Os1'
_cell_volume 71.14129830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57749599
_cell_length_b 6.57749599
_cell_length_c 6.57749599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlOs
_chemical_formula_sum 'Sc8 Al4 Os4'
_cell_volume 284.56519231
_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 0.25000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.3426257473729006,
0.9493797705630341,
2.3254960100000006
],
[
4.027877242118702,
2.8481393116891036,
6.976488030000001
],
[
0,
0,
0
],
[
2.6852514947458017,
1.8987595411260692,
4.65099202
]
] | [
[
4.027877242118702,
0,
2.3254960100000006
],
[
1.3426257473729009,
3.7975190822521383,
2.3254960100000006
],
[
0,
0,
4.65099202
]
] | [
21,
21,
13,
76
] | [
1,
1,
1
] | -0.480399 | 0 | 0 | 225 | 225 | [
"Sc",
"Al",
"Os"
] |
mp-4979 | mp-4979 | AlCuS2 | # generated using pymatgen
data_AlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47619250
_cell_length_b 6.47619250
_cell_length_c 6.47619250
_cell_angle_alpha 131.43156967
_cell_angle_beta 131.43156967
_cell_angle_gamma 71.12829614
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuS2
_chemical_formula_sum 'Al2 Cu2 S4'
_cell_volume 149.48508022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.87500000 0.86828400 0.49328400 1
S S5 1 0.13171600 0.62500000 0.00671600 1
S S6 1 0.37500000 0.38171600 0.50671600 1
S S7 1 0.61828400 0.12500000 0.99328400 1
| # generated using pymatgen
data_AlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32684000
_cell_length_b 5.32684000
_cell_length_c 10.53631000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuS2
_chemical_formula_sum 'Al4 Cu4 S8'
_cell_volume 298.97016042
_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 0.25000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.75000000 1.0
S S8 1 0.25671600 0.25000000 0.12500000 1.0
S S9 1 0.75000000 0.25671600 0.87500000 1.0
S S10 1 0.74328400 0.75000000 0.12500000 1.0
S S11 1 0.25000000 0.74328400 0.87500000 1.0
S S12 1 0.75671600 0.75000000 0.62500000 1.0
S S13 1 0.25000000 0.75671600 0.37500000 1.0
S S14 1 0.24328400 0.25000000 0.62500000 1.0
S S15 1 0.75000000 0.24328400 0.37500000 1.0
| [
[
1.933537761240329,
2.376916158940818,
-2.190733550889595
],
[
0.47255506420839466,
3.5653742384112275,
1.0473626991501193
],
[
3.394520458272263,
1.188458079470409,
1.0473626990706908
],
[
0,
0,
0
],
[
3.8712666186003024,
1.8146138570525068,
... | [
[
4.855503155304198,
0,
-2.190733550969024
],
[
-0.9884276328235396,
4.753832317881637,
-2.190733550810166
],
[
0,
0,
6.4761925
]
] | [
13,
13,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.06045 | 1.6756 | 0 | 122 | 122 | [
"Al",
"Cu",
"S"
] |
mp-1103919 | mp-1103919 | CeMg12 | # generated using pymatgen
data_CeMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90326751
_cell_length_b 7.90326751
_cell_length_c 7.90326751
_cell_angle_alpha 97.80674228
_cell_angle_beta 97.80674228
_cell_angle_gamma 136.74704947
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg12
_chemical_formula_sum 'Ce1 Mg12'
_cell_volume 314.44843921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28445200 0.78445200 1
Mg Mg2 1 0.50000000 0.71554800 0.21554800 1
Mg Mg3 1 0.71554800 0.50000000 0.21554800 1
Mg Mg4 1 0.28445200 0.50000000 0.78445200 1
Mg Mg5 1 0.00000000 0.34926300 0.34926300 1
Mg Mg6 1 0.00000000 0.65073700 0.65073700 1
Mg Mg7 1 0.65073700 0.00000000 0.65073700 1
Mg Mg8 1 0.34926300 0.00000000 0.34926300 1
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1
Mg Mg12 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CeMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39012400
_cell_length_b 10.39012400
_cell_length_c 5.82556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg12
_chemical_formula_sum 'Ce2 Mg24'
_cell_volume 628.89687829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.28445200 0.50000000 0.00000000 1.0
Mg Mg3 1 0.71554800 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.21554800 0.50000000 1.0
Mg Mg5 1 0.00000000 0.78445200 0.50000000 1.0
Mg Mg6 1 0.84926300 0.50000000 0.50000000 1.0
Mg Mg7 1 0.15073700 0.50000000 0.50000000 1.0
Mg Mg8 1 0.00000000 0.65073700 0.00000000 1.0
Mg Mg9 1 0.00000000 0.34926300 0.00000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg14 1 0.78445200 0.00000000 0.50000000 1.0
Mg Mg15 1 0.21554800 0.00000000 0.50000000 1.0
Mg Mg16 1 0.50000000 0.71554800 0.00000000 1.0
Mg Mg17 1 0.50000000 0.28445200 0.00000000 1.0
Mg Mg18 1 0.34926300 0.00000000 0.00000000 1.0
Mg Mg19 1 0.65073700 0.00000000 0.00000000 1.0
Mg Mg20 1 0.50000000 0.15073700 0.50000000 1.0
Mg Mg21 1 0.50000000 0.84926300 0.50000000 1.0
Mg Mg22 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg23 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg24 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg25 1 0.75000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
4.83183286118361,
5.763311686867893,
3.619174632711985
],
[
3.291388487929418,
1.5836154506343292,
7.504646516236319
],
[
2.124092411196291,
1.583615450634329,
2.545656752950361
],
[
5.999128937916737,
5.763311686867893,
8.57... | [
[
5.415480898607861,
0,
2.1470357589813722
],
[
2.7077404505051685,
7.346927137502222,
1.0735178799669312
],
[
0,
0,
7.90326751
]
] | [
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.000801 | 0 | 0.007879 | 139 | 139 | [
"Ce",
"Mg"
] |
mp-7621 | mp-7621 | KTcO4 | # generated using pymatgen
data_KTcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72253743
_cell_length_b 7.72253743
_cell_length_c 7.72253743
_cell_angle_alpha 135.97451163
_cell_angle_beta 135.97451163
_cell_angle_gamma 64.01974309
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTcO4
_chemical_formula_sum 'K2 Tc2 O8'
_cell_volume 219.45356505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.70344200 0.03634400 0.89134300 1
O O5 1 0.78634400 0.39500000 0.83290200 1
O O6 1 0.56209900 0.95344200 0.16709800 1
O O7 1 0.14500000 0.81209900 0.10865700 1
O O8 1 0.60500000 0.43790100 0.39134300 1
O O9 1 0.18790100 0.29655800 0.33290200 1
O O10 1 0.96365600 0.85500000 0.66709800 1
O O11 1 0.04655800 0.21365600 0.60865700 1
| # generated using pymatgen
data_KTcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78901200
_cell_length_b 5.78901200
_cell_length_c 13.09675600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTcO4
_chemical_formula_sum 'K4 Tc4 O16'
_cell_volume 438.90712969
_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 0.50000000 0.00000000 0.25000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.00000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc4 1 0.00000000 0.50000000 0.25000000 1.0
Tc Tc5 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc6 1 0.50000000 0.00000000 0.75000000 1.0
Tc Tc7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.72077950 0.11212250 0.67422150 1.0
O O9 1 0.38787750 0.72077950 0.42422150 1.0
O O10 1 0.61212250 0.27922050 0.42422150 1.0
O O11 1 0.27922050 0.88787750 0.67422150 1.0
O O12 1 0.72077950 0.61212250 0.57577850 1.0
O O13 1 0.88787750 0.72077950 0.32577850 1.0
O O14 1 0.11212250 0.27922050 0.32577850 1.0
O O15 1 0.27922050 0.38787750 0.57577850 1.0
O O16 1 0.22077950 0.61212250 0.17422150 1.0
O O17 1 0.88787750 0.22077950 0.92422150 1.0
O O18 1 0.11212250 0.77922050 0.92422150 1.0
O O19 1 0.77922050 0.38787750 0.17422150 1.0
O O20 1 0.22077950 0.11212250 0.07577850 1.0
O O21 1 0.38787750 0.22077950 0.82577850 1.0
O O22 1 0.61212250 0.77922050 0.82577850 1.0
O O23 1 0.77922050 0.88787750 0.07577850 1.0
| [
[
2.244890034252543,
2.647410904412129,
-2.169795887328468
],
[
0.6838370671340543,
3.9711163566181935,
1.6914728274758768
],
[
0,
0,
0
],
[
3.805943001371031,
1.3237054522060645,
1.6914728278671873
],
[
3.0629842229047455,
4.299919496124372,
... | [
[
5.366995968489518,
0,
-2.169795886937157
],
[
-0.8772158999844335,
5.294821808824258,
-2.1697958877197787
],
[
0,
0,
7.72253743
]
] | [
19,
19,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.157137 | 3.2158 | 0 | 88 | 88 | [
"K",
"Tc",
"O"
] |
mp-980060 | mp-980060 | TbAg3 | # generated using pymatgen
data_TbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16777251
_cell_length_b 5.16777251
_cell_length_c 5.16777251
_cell_angle_alpha 127.81438397
_cell_angle_beta 127.81438397
_cell_angle_gamma 76.92591212
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAg3
_chemical_formula_sum 'Tb1 Ag3'
_cell_volume 83.61811953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_TbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54584600
_cell_length_b 4.54584600
_cell_length_c 8.09284000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAg3
_chemical_formula_sum 'Tb2 Ag6'
_cell_volume 167.23623882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag3 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.817115403912816,
0.9908454595231866,
0.5845029818491517
],
[
0.28625408393239243,
2.97253637856956,
0.5845029815657704
],
[
1.5516847439226038,
1.9816909190463732,
-1.9993832732925383
]
] | [
[
4.0825460639030275,
0,
-1.999383273009157
],
[
-0.9791765760578188,
3.9633818380927464,
-1.9993832735759198
],
[
0,
0,
5.16777251
]
] | [
65,
47,
47,
47
] | [
1,
1,
1
] | -0.22701 | 0 | 0.03993 | 139 | 139 | [
"Ag",
"Tb"
] |
mp-2693 | mp-2693 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28887133
_cell_length_b 4.28887133
_cell_length_c 4.28887133
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn1 Se1'
_cell_volume 55.78456532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06538000
_cell_length_b 6.06538000
_cell_length_c 6.06538000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn4 Se4'
_cell_volume 223.13826151
_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 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.4761810168951675,
1.7509243884919743,
4.28887133
]
] | [
[
3.714271525342752,
0,
2.1444356650000005
],
[
1.2380905084475833,
3.5018487769839486,
2.144435665
],
[
0,
0,
4.288871329999999
]
] | [
50,
34
] | [
1,
1,
1
] | -0.665918 | 0.8203 | 0.002632 | 225 | 225 | [
"Sn",
"Se"
] |
mp-625051 | mp-625051 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36098525
_cell_length_b 3.36098525
_cell_length_c 3.36098532
_cell_angle_alpha 69.08153479
_cell_angle_beta 69.08153479
_cell_angle_gamma 69.08151967
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na1 H1 O1'
_cell_volume 31.95947919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01403000 0.01403000 0.01403000 1
H H1 1 0.61330600 0.61330600 0.61330600 1
O O2 1 0.48586900 0.48586900 0.48586900 1
| # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81130638
_cell_length_b 3.81130638
_cell_length_c 7.62153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHO
_chemical_formula_sum 'Na3 H3 O3'
_cell_volume 95.87843077
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.68069667 1.0
Na Na1 1 0.00000000 0.00000000 0.01403000 1.0
Na Na2 1 0.66666667 0.33333333 0.34736333 1.0
H H3 1 0.33333333 0.66666667 0.27997267 1.0
H H4 1 0.00000000 0.00000000 0.61330600 1.0
H H5 1 0.66666667 0.33333333 0.94663933 1.0
O O6 1 0.33333333 0.66666667 0.15253567 1.0
O O7 1 0.00000000 0.00000000 0.48586900 1.0
O O8 1 0.66666667 0.33333333 0.81920233 1.0
| [
[
3.9098233574105024,
2.9863568416034596,
5.680164606925523
],
[
1.533419103391073,
1.171238752200379,
2.227740775592014
],
[
2.0387652692970564,
1.5572265173691169,
2.961904225811359
]
] | [
[
3.1394608863015527,
0,
1.2000029975380195
],
[
0.8259978572814188,
3.028851629971966,
1.2000029975380195
],
[
0,
0,
3.36098532
]
] | [
11,
1,
8
] | [
1,
1,
1
] | -1.504242 | 3.2972 | 0.047572 | 160 | 160 | [
"H",
"Na",
"O"
] |
mp-1012110 | mp-1012110 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35440500
_cell_length_b 8.73184900
_cell_length_c 10.02203700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 468.56887417
_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 0.73208900 0.75000000 0.39122400 1
Cs Cs1 1 0.26791100 0.25000000 0.60877600 1
Cs Cs2 1 0.73208900 0.25000000 0.10877600 1
Cs Cs3 1 0.26791100 0.75000000 0.89122400 1
| # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35440500
_cell_length_b 8.73184900
_cell_length_c 10.02203700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 468.56887417
_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 0.73208900 0.75000000 0.60877600 1.0
Cs Cs1 1 0.26791100 0.25000000 0.39122400 1.0
Cs Cs2 1 0.73208900 0.25000000 0.89122400 1.0
Cs Cs3 1 0.26791100 0.75000000 0.10877600 1.0
| [
[
3.9199010020449996,
6.54888675,
3.9208614032880007
],
[
1.4345039979549998,
2.18296225,
6.101175596711999
],
[
3.919901002045,
2.18296225,
1.0901570967120002
],
[
1.4345039979549996,
6.54888675,
8.931879903288
]
] | [
[
5.354405,
0,
3.2786274722942916e-16
],
[
-5.346715464244009e-16,
8.731849,
5.346715464244009e-16
],
[
0,
0,
10.022037
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.046314 | 0 | 0.046314 | 57 | 57 | [
"Cs"
] |
mp-862880 | mp-862880 | PmBiPd2 | # generated using pymatgen
data_PmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97889441
_cell_length_b 4.97889441
_cell_length_c 4.97889441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmBiPd2
_chemical_formula_sum 'Pm1 Bi1 Pd2'
_cell_volume 87.27377272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04122000
_cell_length_b 7.04122000
_cell_length_c 7.04122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmBiPd2
_chemical_formula_sum 'Pm4 Bi4 Pd8'
_cell_volume 349.09509093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.874566027880222,
2.0326251312825834,
4.978894409999997
],
[
4.311849041820333,
3.0489376969238755,
7.468341614999997
],
[
1.437283013940111,
1.016312565641292,
2.4894472049999994
]
] | [
[
4.3118490418203335,
0,
2.489447204999999
],
[
1.4372830139401103,
4.065250262565168,
2.489447204999999
],
[
0,
0,
4.978894409999999
]
] | [
61,
83,
46,
46
] | [
1,
1,
1
] | -0.720478 | 0 | 0 | 225 | 225 | [
"Pm",
"Bi",
"Pd"
] |
mp-11521 | mp-11521 | ScNi | # generated using pymatgen
data_ScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16671400
_cell_length_b 3.16671400
_cell_length_c 3.16671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi
_chemical_formula_sum 'Sc1 Ni1'
_cell_volume 31.75605360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16671400
_cell_length_b 3.16671400
_cell_length_c 3.16671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi
_chemical_formula_sum 'Sc1 Ni1'
_cell_volume 31.75605360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.583357,
1.583357,
1.5833570000000001
],
[
0,
0,
0
]
] | [
[
3.166714,
0,
1.9390530819575556e-16
],
[
-1.9390530819575556e-16,
3.166714,
1.9390530819575556e-16
],
[
0,
0,
3.166714
]
] | [
21,
28
] | [
1,
1,
1
] | -0.507148 | 0 | 0 | 221 | 221 | [
"Sc",
"Ni"
] |
mp-1104878 | mp-1104878 | VPO4F | # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16521854
_cell_length_b 5.16521854
_cell_length_c 7.26165431
_cell_angle_alpha 70.97233015
_cell_angle_beta 70.97233015
_cell_angle_gamma 90.54785631
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V2 P2 O8 F2'
_cell_volume 171.68346135
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.00000000 0.50000000 1
V V1 1 0.00000000 0.50000000 0.00000000 1
P P2 1 0.38229300 0.61770700 0.25000000 1
P P3 1 0.61770700 0.38229300 0.75000000 1
O O4 1 0.32596800 0.33410000 0.42293400 1
O O5 1 0.66590000 0.67403200 0.07706600 1
O O6 1 0.67403200 0.66590000 0.57706600 1
O O7 1 0.33410000 0.32596800 0.92293400 1
O O8 1 0.14957200 0.64392900 0.15464300 1
O O9 1 0.35607100 0.85042800 0.34535700 1
O O10 1 0.85042800 0.35607100 0.84535700 1
O O11 1 0.64392900 0.14957200 0.65464300 1
F F12 1 0.16829100 0.83170900 0.75000000 1
F F13 1 0.83170900 0.16829100 0.25000000 1
| # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26971526
_cell_length_b 7.33956199
_cell_length_c 7.26165431
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.59953542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V4 P4 O16 F4'
_cell_volume 343.36692192
_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 0.50000000 1.0
V V1 1 0.75000000 0.75000000 0.00000000 1.0
V V2 1 0.25000000 0.75000000 0.50000000 1.0
V V3 1 0.25000000 0.25000000 0.00000000 1.0
P P4 1 0.50000000 0.11770700 0.75000000 1.0
P P5 1 0.50000000 0.88229300 0.25000000 1.0
P P6 1 0.00000000 0.61770700 0.75000000 1.0
P P7 1 0.00000000 0.38229300 0.25000000 1.0
O O8 1 0.33003400 0.00406600 0.57706600 1.0
O O9 1 0.66996600 0.00406600 0.92293400 1.0
O O10 1 0.66996600 0.99593400 0.42293400 1.0
O O11 1 0.33003400 0.99593400 0.07706600 1.0
O O12 1 0.39675050 0.24717850 0.84535700 1.0
O O13 1 0.60324950 0.24717850 0.65464300 1.0
O O14 1 0.60324950 0.75282150 0.15464300 1.0
O O15 1 0.39675050 0.75282150 0.34535700 1.0
O O16 1 0.83003400 0.50406600 0.57706600 1.0
O O17 1 0.16996600 0.50406600 0.92293400 1.0
O O18 1 0.16996600 0.49593400 0.42293400 1.0
O O19 1 0.83003400 0.49593400 0.07706600 1.0
O O20 1 0.89675050 0.74717850 0.84535700 1.0
O O21 1 0.10324950 0.74717850 0.65464300 1.0
O O22 1 0.10324950 0.25282150 0.15464300 1.0
O O23 1 0.89675050 0.25282150 0.34535700 1.0
F F24 1 0.50000000 0.33170900 0.25000000 1.0
F F25 1 0.50000000 0.66829100 0.75000000 1.0
F F26 1 0.00000000 0.83170900 0.25000000 1.0
F F27 1 0.00000000 0.16829100 0.75000000 1.0
| [
[
2.441498698626191,
0,
2.7888326502100047
],
[
4.566499015740949,
2.420897492644831,
4.735670795630016
],
[
2.774271441738277,
1.85098433031134,
0.13142456792001037
],
[
1.4757291924912401,
2.990810654978321,
3.7622517229200105
],
[
2.869783957167... | [
[
4.882997397252382,
0,
-1.6839890095799894
],
[
-0.6329967630228643,
4.841794985289662,
-1.6839890095799894
],
[
0,
0,
7.26165431
]
] | [
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.703401 | 1.5537 | 0 | 15 | 15 | [
"F",
"O",
"P",
"V"
] |
mp-978505 | mp-978505 | SmLuRu2 | # generated using pymatgen
data_SmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79740838
_cell_length_b 4.79740838
_cell_length_c 4.79740838
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuRu2
_chemical_formula_sum 'Sm1 Lu1 Ru2'
_cell_volume 78.07375569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78456000
_cell_length_b 6.78456000
_cell_length_c 6.78456000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuRu2
_chemical_formula_sum 'Sm4 Lu4 Ru8'
_cell_volume 312.29502209
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.7697850196055667,
1.9585337697920107,
4.7974083799999985
],
[
4.15467752940835,
2.937800654688016,
7.1961125699999995
],
[
1.384892509802783,
0.9792668848960044,
2.3987041899999992
]
] | [
[
4.1546775294083504,
0,
2.3987041899999997
],
[
1.3848925098027824,
3.9170675395840213,
2.3987041899999992
],
[
0,
0,
4.79740838
]
] | [
62,
71,
44,
44
] | [
1,
1,
1
] | -0.30234 | 0 | 0.0665 | 225 | 225 | [
"Lu",
"Ru",
"Sm"
] |
mp-30766 | mp-30766 | Li5Sn2 | # generated using pymatgen
data_Li5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13819915
_cell_length_b 7.13819915
_cell_length_c 7.13819961
_cell_angle_alpha 38.57595125
_cell_angle_beta 38.57595125
_cell_angle_gamma 38.57595745
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Sn2
_chemical_formula_sum 'Li5 Sn2'
_cell_volume 127.08029695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.35356100 0.35356100 0.35356100 1
Li Li2 1 0.64643900 0.64643900 0.64643900 1
Li Li3 1 0.21365400 0.21365400 0.21365400 1
Li Li4 1 0.78634600 0.78634600 0.78634600 1
Sn Sn5 1 0.07360300 0.07360300 0.07360300 1
Sn Sn6 1 0.92639700 0.92639700 0.92639700 1
| # generated using pymatgen
data_Li5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71572771
_cell_length_b 4.71572771
_cell_length_c 19.79572537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Sn2
_chemical_formula_sum 'Li15 Sn6'
_cell_volume 381.24090672
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 0.33333333 0.66666667 0.02022767 1.0
Li Li2 1 0.33333333 0.66666667 0.31310567 1.0
Li Li3 1 0.00000000 0.00000000 0.21365400 1.0
Li Li4 1 0.66666667 0.33333333 0.11967933 1.0
Li Li5 1 1.00000000 1.00000000 0.50000000 1.0
Li Li6 1 0.00000000 0.00000000 0.35356100 1.0
Li Li7 1 0.00000000 0.00000000 0.64643900 1.0
Li Li8 1 0.66666667 0.33333333 0.54698733 1.0
Li Li9 1 0.33333333 0.66666667 0.45301267 1.0
Li Li10 1 0.66666667 0.33333333 0.83333333 1.0
Li Li11 1 0.66666667 0.33333333 0.68689433 1.0
Li Li12 1 0.66666667 0.33333333 0.97977233 1.0
Li Li13 1 0.33333333 0.66666667 0.88032067 1.0
Li Li14 1 0.00000000 0.00000000 0.78634600 1.0
Sn Sn15 1 0.00000000 0.00000000 0.07360300 1.0
Sn Sn16 1 0.66666667 0.33333333 0.25973033 1.0
Sn Sn17 1 0.66666667 0.33333333 0.40693633 1.0
Sn Sn18 1 0.33333333 0.66666667 0.59306367 1.0
Sn Sn19 1 0.33333333 0.66666667 0.74026967 1.0
Sn Sn20 1 0.00000000 0.00000000 0.92639700 1.0
| [
[
3.201994432842732,
1.9998551416699797,
5.126781919269856
],
[
2.2642007073406187,
1.4141415674879594,
7.8065035350731
],
[
4.139788158344846,
2.585568715852,
2.4470603034666145
],
[
1.3682378371091621,
0.8545541008767157,
3.2284949404596044
],
[
... | [
[
4.451034889203916,
0,
1.557682114269858
],
[
1.9529539764815484,
3.99971028333996,
1.557682114269858
],
[
0,
0,
7.13819961
]
] | [
3,
3,
3,
3,
3,
50,
50
] | [
1,
1,
1
] | -0.396751 | 0 | 0 | 166 | 166 | [
"Li",
"Sn"
] |
mp-27442 | mp-27442 | RbCrI3 | # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11166476
_cell_length_b 8.11166476
_cell_length_c 14.42091642
_cell_angle_alpha 84.76938546
_cell_angle_beta 84.76938546
_cell_angle_gamma 60.11998986
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrI3
_chemical_formula_sum 'Rb4 Cr4 I12'
_cell_volume 818.17207796
_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 0.31977000 0.34796100 0.11784400 1
Rb Rb1 1 0.65203900 0.68023000 0.88215600 1
Rb Rb2 1 0.29139800 0.38536800 0.61942400 1
Rb Rb3 1 0.61463200 0.70860200 0.38057600 1
Cr Cr4 1 0.96707100 0.03470300 0.24968800 1
Cr Cr5 1 0.96529700 0.03292900 0.75031200 1
Cr Cr6 1 0.93268800 0.06731200 0.50000000 1
Cr Cr7 1 0.00379900 0.99620100 0.00000000 1
I I8 1 0.14421100 0.18885600 0.83582700 1
I I9 1 0.81114400 0.85578900 0.16417300 1
I I10 1 0.78317400 0.88211000 0.66365100 1
I I11 1 0.11789000 0.21682600 0.33634900 1
I I12 1 0.61177200 0.21851900 0.39749300 1
I I13 1 0.78148100 0.38822800 0.60250700 1
I I14 1 0.68201300 0.15896700 0.89377700 1
I I15 1 0.84103300 0.31798700 0.10622300 1
I I16 1 0.09851100 0.74864500 0.39182700 1
I I17 1 0.25135500 0.90148900 0.60817300 1
I I18 1 0.15836600 0.67664600 0.89628900 1
I I19 1 0.32335400 0.84163400 0.10371100 1
| # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.04131400
_cell_length_b 8.12637200
_cell_length_c 14.42091642
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.04627499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrI3
_chemical_formula_sum 'Rb8 Cr8 I24'
_cell_volume 1636.34415619
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66613450 0.01409550 0.11784400 1.0
Rb Rb1 1 0.33386550 0.01409550 0.88215600 1.0
Rb Rb2 1 0.66161700 0.04698500 0.61942400 1.0
Rb Rb3 1 0.33838300 0.04698500 0.38057600 1.0
Rb Rb4 1 0.16613450 0.51409550 0.11784400 1.0
Rb Rb5 1 0.83386550 0.51409550 0.88215600 1.0
Rb Rb6 1 0.16161700 0.54698500 0.61942400 1.0
Rb Rb7 1 0.83838300 0.54698500 0.38057600 1.0
Cr Cr8 1 0.49911300 0.53381600 0.24968800 1.0
Cr Cr9 1 0.50088700 0.53381600 0.75031200 1.0
Cr Cr10 1 0.50000000 0.56731200 0.50000000 1.0
Cr Cr11 1 0.50000000 0.49620100 0.00000000 1.0
Cr Cr12 1 0.99911300 0.03381600 0.24968800 1.0
Cr Cr13 1 0.00088700 0.03381600 0.75031200 1.0
Cr Cr14 1 0.00000000 0.06731200 0.50000000 1.0
Cr Cr15 1 0.00000000 0.99620100 0.00000000 1.0
I I16 1 0.83346650 0.02232250 0.83582700 1.0
I I17 1 0.16653350 0.02232250 0.16417300 1.0
I I18 1 0.16735800 0.04946800 0.66365100 1.0
I I19 1 0.83264200 0.04946800 0.33634900 1.0
I I20 1 0.58485450 0.80337350 0.39749300 1.0
I I21 1 0.41514550 0.80337350 0.60250700 1.0
I I22 1 0.57951000 0.73847700 0.89377700 1.0
I I23 1 0.42049000 0.73847700 0.10622300 1.0
I I24 1 0.57642200 0.32506700 0.39182700 1.0
I I25 1 0.42357800 0.32506700 0.60817300 1.0
I I26 1 0.58249400 0.25914000 0.89628900 1.0
I I27 1 0.41750600 0.25914000 0.10371100 1.0
I I28 1 0.33346650 0.52232250 0.83582700 1.0
I I29 1 0.66653350 0.52232250 0.16417300 1.0
I I30 1 0.66735800 0.54946800 0.66365100 1.0
I I31 1 0.33264200 0.54946800 0.33634900 1.0
I I32 1 0.08485450 0.30337350 0.39749300 1.0
I I33 1 0.91514550 0.30337350 0.60250700 1.0
I I34 1 0.07951000 0.23847700 0.89377700 1.0
I I35 1 0.92049000 0.23847700 0.10622300 1.0
I I36 1 0.07642200 0.82506700 0.39182700 1.0
I I37 1 0.92357800 0.82506700 0.60817300 1.0
I I38 1 0.08249400 0.75914000 0.89628900 1.0
I I39 1 0.91750600 0.75914000 0.10371100 1.0
| [
[
7.981426967307085,
4.77760053258501,
13.706707440372663
],
[
3.9715387212615956,
2.4439067064357824,
2.19320382972314
],
[
7.792470605342184,
4.976871488453617,
6.466782823193756
],
[
3.8916185327074584,
2.7066350529103698,
9.433128446902048
],
[
... | [
[
8.077886402826756,
0,
0.7394974250479023
],
[
3.990312093107229,
7.0235075380165695,
0.7394974250479022
],
[
0,
0,
14.42091642
]
] | [
37,
37,
37,
37,
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.000397 | 0.1919 | 0.063556 | 5 | 5 | [
"Cr",
"I",
"Rb"
] |
mp-865156 | mp-865156 | Dy2ZnGa | # generated using pymatgen
data_Dy2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04954569
_cell_length_b 5.04954569
_cell_length_c 5.04954569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnGa
_chemical_formula_sum 'Dy2 Zn1 Ga1'
_cell_volume 91.04202753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Dy2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14113600
_cell_length_b 7.14113600
_cell_length_c 7.14113600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnGa
_chemical_formula_sum 'Dy8 Zn4 Ga4'
_cell_volume 364.16810991
_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 0.75000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.373034845110222,
3.0922025933425026,
7.5743185350000015
],
[
1.4576782817034075,
1.030734197780834,
2.524772845000001
],
[
2.915356563406814,
2.061468395561669,
5.04954569
],
[
0,
0,
0
]
] | [
[
4.373034845110222,
0,
2.524772845000001
],
[
1.4576782817034075,
4.122936791123336,
2.5247728450000007
],
[
0,
0,
5.04954569
]
] | [
66,
66,
30,
31
] | [
1,
1,
1
] | -0.486996 | 0 | 0.000741 | 225 | 225 | [
"Dy",
"Zn",
"Ga"
] |
mp-1180153 | mp-1180153 | NaV3(SO7)2 | # generated using pymatgen
data_NaV3(SO7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17039171
_cell_length_b 7.17039171
_cell_length_c 7.17039187
_cell_angle_alpha 58.97683947
_cell_angle_beta 58.97683947
_cell_angle_gamma 58.97683227
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV3(SO7)2
_chemical_formula_sum 'Na1 V3 S2 O14'
_cell_volume 254.59869674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.95836100 0.04163900 1
V V2 1 0.04163900 0.50000000 0.95836100 1
V V3 1 0.95836100 0.04163900 0.50000000 1
S S4 1 0.69557300 0.69557300 0.69557300 1
S S5 1 0.30442700 0.30442700 0.30442700 1
O O6 1 0.61501100 0.61501100 0.61501100 1
O O7 1 0.38498900 0.38498900 0.38498900 1
O O8 1 0.49510400 0.84022500 0.84527400 1
O O9 1 0.84527400 0.49510400 0.84022500 1
O O10 1 0.84022500 0.84527400 0.49510400 1
O O11 1 0.50489600 0.15472600 0.15977500 1
O O12 1 0.15977500 0.50489600 0.15472600 1
O O13 1 0.15472600 0.15977500 0.50489600 1
O O14 1 0.73320200 0.73084900 0.10528100 1
O O15 1 0.10528100 0.73320200 0.73084900 1
O O16 1 0.73084900 0.10528100 0.73320200 1
O O17 1 0.26915100 0.26679800 0.89471900 1
O O18 1 0.89471900 0.26915100 0.26679800 1
O O19 1 0.26679800 0.89471900 0.26915100 1
| # generated using pymatgen
data_NaV3(SO7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05921643
_cell_length_b 7.05921643
_cell_length_c 17.69839107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV3(SO7)2
_chemical_formula_sum 'Na3 V9 S6 O42'
_cell_volume 763.79605923
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
V V3 1 0.66666667 0.79169433 0.83333333 1.0
V V4 1 0.20830567 0.87497233 0.83333333 1.0
V V5 1 0.12502767 0.33333333 0.83333333 1.0
V V6 1 0.33333333 0.12502767 0.16666667 1.0
V V7 1 0.87497233 0.20830567 0.16666667 1.0
V V8 1 0.79169433 0.66666667 0.16666667 1.0
V V9 1 0.00000000 0.45836100 0.50000000 1.0
V V10 1 0.54163900 0.54163900 0.50000000 1.0
V V11 1 0.45836100 0.00000000 0.50000000 1.0
S S12 1 0.00000000 0.00000000 0.69557300 1.0
S S13 1 0.33333333 0.66666667 0.97109367 1.0
S S14 1 0.66666667 0.33333333 0.02890633 1.0
S S15 1 0.00000000 0.00000000 0.30442700 1.0
S S16 1 0.33333333 0.66666667 0.36223967 1.0
S S17 1 0.66666667 0.33333333 0.63776033 1.0
O O18 1 0.66666667 0.33333333 0.94834433 1.0
O O19 1 0.66666667 0.33333333 0.71832233 1.0
O O20 1 0.76823633 0.88159367 0.72686767 1.0
O O21 1 0.11840633 0.88664267 0.72686767 1.0
O O22 1 0.11335733 0.23176367 0.72686767 1.0
O O23 1 0.56509700 0.78002400 0.93979900 1.0
O O24 1 0.21997600 0.78507300 0.93979900 1.0
O O25 1 0.21492700 0.43490300 0.93979900 1.0
O O26 1 0.87675800 0.75116300 0.85644400 1.0
O O27 1 0.24883700 0.12559500 0.85644400 1.0
O O28 1 0.87440500 0.12324200 0.85644400 1.0
O O29 1 0.45892833 0.91550367 0.81022267 1.0
O O30 1 0.08449633 0.54342467 0.81022267 1.0
O O31 1 0.45657533 0.54107167 0.81022267 1.0
O O32 1 0.33333333 0.66666667 0.28167767 1.0
O O33 1 0.33333333 0.66666667 0.05165567 1.0
O O34 1 0.43490300 0.21492700 0.06020100 1.0
O O35 1 0.78507300 0.21997600 0.06020100 1.0
O O36 1 0.78002400 0.56509700 0.06020100 1.0
O O37 1 0.23176367 0.11335733 0.27313233 1.0
O O38 1 0.88664267 0.11840633 0.27313233 1.0
O O39 1 0.88159367 0.76823633 0.27313233 1.0
O O40 1 0.54342467 0.08449633 0.18977733 1.0
O O41 1 0.91550367 0.45892833 0.18977733 1.0
O O42 1 0.54107167 0.45657533 0.18977733 1.0
O O43 1 0.12559500 0.24883700 0.14355600 1.0
O O44 1 0.75116300 0.87675800 0.14355600 1.0
O O45 1 0.12324200 0.87440500 0.14355600 1.0
O O46 1 0.00000000 0.00000000 0.61501100 1.0
O O47 1 0.00000000 1.00000000 0.38498900 1.0
O O48 1 0.10156967 0.54826033 0.39353433 1.0
O O49 1 0.45173967 0.55330933 0.39353433 1.0
O O50 1 0.44669067 0.89843033 0.39353433 1.0
O O51 1 0.89843033 0.44669067 0.60646567 1.0
O O52 1 0.55330933 0.45173967 0.60646567 1.0
O O53 1 0.54826033 0.10156967 0.60646567 1.0
O O54 1 0.21009133 0.41782967 0.52311067 1.0
O O55 1 0.58217033 0.79226167 0.52311067 1.0
O O56 1 0.20773833 0.78990867 0.52311067 1.0
O O57 1 0.79226167 0.58217033 0.47688933 1.0
O O58 1 0.41782967 0.21009133 0.47688933 1.0
O O59 1 0.78990867 0.20773833 0.47688933 1.0
| [
[
0,
0,
0
],
[
6.933788167612026,
2.889218219010707,
8.65282971729916
],
[
3.1593845626448234,
0.24060831484277379,
5.467328064294965
],
[
2.2586752835375274,
5.537828123178641,
7.0600788907970635
],
[
5.72774131899933,
4.019324368503869,
1... | [
[
6.14473198275428,
0,
3.4748829557970633
],
[
2.0898333597753056,
5.778436438021414,
3.4748829557970633
],
[
0,
0,
7.17039187
]
] | [
11,
23,
23,
23,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.127098 | 1.9288 | 0.041489 | 155 | 155 | [
"Na",
"O",
"S",
"V"
] |
mp-774172 | mp-774172 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77429827
_cell_length_b 10.77429827
_cell_length_c 3.24586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.65687243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 233.75357413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.17247600 0.82752400 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.34785300 0.65214700 0.00000000 1
Mn Mn4 1 0.65214700 0.34785300 0.00000000 1
Mn Mn5 1 0.82752400 0.17247600 0.50000000 1
O O6 1 0.59390700 0.40609300 0.50000000 1
O O7 1 0.40609300 0.59390700 0.50000000 1
F F8 1 0.06658900 0.93341100 0.50000000 1
F F9 1 0.30798200 0.30798200 0.00000000 1
F F10 1 0.36431300 0.02717100 0.00000000 1
F F11 1 0.69201800 0.69201800 0.00000000 1
F F12 1 0.02717100 0.36431300 0.00000000 1
F F13 1 0.27794900 0.72205100 0.50000000 1
F F14 1 0.72205100 0.27794900 0.50000000 1
F F15 1 0.63568700 0.97282900 0.00000000 1
F F16 1 0.97282900 0.63568700 0.00000000 1
F F17 1 0.93341100 0.06658900 0.50000000 1
| # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07651400
_cell_length_b 20.35350000
_cell_length_c 3.24586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn12 O4 F20'
_cell_volume 467.50714851
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.32752400 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.15214700 0.00000000 1.0
Mn Mn4 1 0.00000000 0.34785300 0.00000000 1.0
Mn Mn5 1 0.00000000 0.17247600 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.82752400 0.50000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.00000000 0.65214700 0.00000000 1.0
Mn Mn10 1 0.50000000 0.84785300 0.00000000 1.0
Mn Mn11 1 0.50000000 0.67247600 0.50000000 1.0
O O12 1 0.00000000 0.40609300 0.50000000 1.0
O O13 1 0.50000000 0.09390700 0.50000000 1.0
O O14 1 0.50000000 0.90609300 0.50000000 1.0
O O15 1 0.00000000 0.59390700 0.50000000 1.0
F F16 1 0.50000000 0.43341100 0.50000000 1.0
F F17 1 0.69201800 0.00000000 0.00000000 1.0
F F18 1 0.30425800 0.33142900 0.00000000 1.0
F F19 1 0.30798200 0.00000000 0.00000000 1.0
F F20 1 0.80425800 0.16857100 0.00000000 1.0
F F21 1 0.50000000 0.22205100 0.50000000 1.0
F F22 1 0.00000000 0.27794900 0.50000000 1.0
F F23 1 0.19574200 0.16857100 0.00000000 1.0
F F24 1 0.69574200 0.33142900 0.00000000 1.0
F F25 1 0.00000000 0.06658900 0.50000000 1.0
F F26 1 0.00000000 0.93341100 0.50000000 1.0
F F27 1 0.19201800 0.50000000 0.00000000 1.0
F F28 1 0.80425800 0.83142900 0.00000000 1.0
F F29 1 0.80798200 0.50000000 0.00000000 1.0
F F30 1 0.30425800 0.66857100 0.00000000 1.0
F F31 1 0.00000000 0.72205100 0.50000000 1.0
F F32 1 0.50000000 0.77794900 0.50000000 1.0
F F33 1 0.69574200 0.66857100 0.00000000 1.0
F F34 1 0.19574200 0.83142900 0.00000000 1.0
F F35 1 0.50000000 0.56658900 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6229300000000009,
5.5312091452431815,
5.134589258862482
],
[
1.6229300000000004,
3.3420234006767062,
9.612342076400491
],
[
3.245860000000001,
4.358981069362224,
1.7630218261967041
],
[
3.2458600000000004,
2.325065731991189,
... | [
[
3.24586,
0,
1.987516029740214e-16
],
[
1.0748767052755095e-15,
6.6840468013534124,
-2.3239123871990146
],
[
0,
0,
10.77429827
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.742461 | 0 | 0.032114 | 65 | 65 | [
"F",
"Mn",
"O"
] |
mp-1105589 | mp-1105589 | Al2Si2H4O9 | # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27162293
_cell_length_b 5.23861764
_cell_length_c 7.29663051
_cell_angle_alpha 90.39509329
_cell_angle_beta 89.21474162
_cell_angle_gamma 120.20862890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Si2H4O9
_chemical_formula_sum 'Al2 Si2 H4 O9'
_cell_volume 174.12309675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66746300 0.66744700 0.48158800 1
Al Al1 1 0.00001600 0.33255300 0.48158800 1
Si Si2 1 0.67797900 0.34226700 0.85591600 1
Si Si3 1 0.33571200 0.65773300 0.85591600 1
H H4 1 0.34128900 0.34123800 0.22699500 1
H H5 1 0.00005100 0.65876200 0.22699500 1
H H6 1 0.65875800 0.00000000 0.22846400 1
H H7 1 0.99628400 0.00000000 0.75235500 1
O O8 1 0.71265200 0.38657200 0.63680700 1
O O9 1 0.32608000 0.61342800 0.63680700 1
O O10 1 0.50008600 0.49461100 0.94947100 1
O O11 1 0.00547500 0.50538900 0.94947100 1
O O12 1 0.50473400 0.00000000 0.92923800 1
O O13 1 0.33551800 0.39355700 0.35359100 1
O O14 1 0.94196100 0.60644300 0.35359100 1
O O15 1 0.72865600 0.00000000 0.34995500 1
O O16 1 0.93398300 0.00000000 0.62885400 1
| # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27162293
_cell_length_b 9.05441663
_cell_length_c 7.29663051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.78525838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Si2H4O9
_chemical_formula_sum 'Al4 Si4 H8 O18'
_cell_volume 348.24619338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33373950 0.33372350 0.51841200 1.0
Al Al1 1 0.33373950 0.66627650 0.51841200 1.0
Al Al2 1 0.83373950 0.83372350 0.51841200 1.0
Al Al3 1 0.83373950 0.16627650 0.51841200 1.0
Si Si4 1 0.50684550 0.17113350 0.14408400 1.0
Si Si5 1 0.50684550 0.82886650 0.14408400 1.0
Si Si6 1 0.00684550 0.67113350 0.14408400 1.0
Si Si7 1 0.00684550 0.32886650 0.14408400 1.0
H H8 1 0.17067000 0.17061900 0.77300500 1.0
H H9 1 0.17067000 0.82938100 0.77300500 1.0
H H10 1 0.65875800 0.00000000 0.77153600 1.0
H H11 1 0.99628400 0.00000000 0.24764500 1.0
H H12 1 0.67067000 0.67061900 0.77300500 1.0
H H13 1 0.67067000 0.32938100 0.77300500 1.0
H H14 1 0.15875800 0.50000000 0.77153600 1.0
H H15 1 0.49628400 0.50000000 0.24764500 1.0
O O16 1 0.51936600 0.19328600 0.36319300 1.0
O O17 1 0.51936600 0.80671400 0.36319300 1.0
O O18 1 0.25278050 0.24730550 0.05052900 1.0
O O19 1 0.25278050 0.75269450 0.05052900 1.0
O O20 1 0.50473400 0.00000000 0.07076200 1.0
O O21 1 0.63873950 0.69677850 0.64640900 1.0
O O22 1 0.63873950 0.30322150 0.64640900 1.0
O O23 1 0.72865600 0.00000000 0.65004500 1.0
O O24 1 0.93398300 0.00000000 0.37114600 1.0
O O25 1 0.01936600 0.69328600 0.36319300 1.0
O O26 1 0.01936600 0.30671400 0.36319300 1.0
O O27 1 0.75278050 0.74730550 0.05052900 1.0
O O28 1 0.75278050 0.25269450 0.05052900 1.0
O O29 1 0.00473400 0.50000000 0.07076200 1.0
O O30 1 0.13873950 0.19677850 0.64640900 1.0
O O31 1 0.13873950 0.80322150 0.64640900 1.0
O O32 1 0.22865600 0.50000000 0.65004500 1.0
O O33 1 0.43398300 0.50000000 0.37114600 1.0
| [
[
-0.8444760658305911,
4.5553386116699555,
3.8307962119498695
],
[
4.3782993349584105,
1.514842873394866,
3.8307962578210764
],
[
-0.03128287526375778,
3.026105193352105,
1.0869567032985752
],
[
2.646957746241544,
1.4669381660792278,
1.0869567268213418
]... | [
[
5.238493553336215,
0,
0.036123606851235716
],
[
-2.586510380742448,
4.555411498253927,
0.03612353812487105
],
[
0,
0,
7.29663051
]
] | [
13,
13,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594255 | 4.5065 | 0.030245 | 8 | 8 | [
"Al",
"H",
"O",
"Si"
] |
mp-8244 | mp-8244 | Ti5TlSe8 | # generated using pymatgen
data_Ti5TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61871536
_cell_length_b 9.61871536
_cell_length_c 9.24489335
_cell_angle_alpha 75.72251417
_cell_angle_beta 75.72251417
_cell_angle_gamma 21.41339345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlSe8
_chemical_formula_sum 'Ti5 Tl1 Se8'
_cell_volume 302.28197111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.15238700 0.15238700 0.50157900 1
Ti Ti2 1 0.20907100 0.20907100 0.15111000 1
Ti Ti3 1 0.79092900 0.79092900 0.84889000 1
Ti Ti4 1 0.84761300 0.84761300 0.49842100 1
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.92671200 0.92671200 0.67794500 1
Se Se7 1 0.33935600 0.33935600 0.99865900 1
Se Se8 1 0.66064400 0.66064400 0.00134100 1
Se Se9 1 0.74231600 0.74231600 0.33826500 1
Se Se10 1 0.25768400 0.25768400 0.66173500 1
Se Se11 1 0.41430200 0.41430200 0.31914900 1
Se Se12 1 0.58569800 0.58569800 0.68085100 1
Se Se13 1 0.07328800 0.07328800 0.32205500 1
| # generated using pymatgen
data_Ti5TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.90252800
_cell_length_b 3.57395800
_cell_length_c 9.24489335
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.53596355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5TlSe8
_chemical_formula_sum 'Ti10 Tl2 Se16'
_cell_volume 604.56394240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti1 1 0.84761300 0.00000000 0.50157900 1.0
Ti Ti2 1 0.79092900 0.00000000 0.15111000 1.0
Ti Ti3 1 0.70907100 0.50000000 0.84889000 1.0
Ti Ti4 1 0.65238700 0.50000000 0.49842100 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.34761300 0.50000000 0.50157900 1.0
Ti Ti7 1 0.29092900 0.50000000 0.15111000 1.0
Ti Ti8 1 0.20907100 0.00000000 0.84889000 1.0
Ti Ti9 1 0.15238700 0.00000000 0.49842100 1.0
Tl Tl10 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Se Se12 1 0.57328800 0.50000000 0.67794500 1.0
Se Se13 1 0.66064400 0.00000000 0.99865900 1.0
Se Se14 1 0.83935600 0.50000000 0.00134100 1.0
Se Se15 1 0.75768400 0.50000000 0.33826500 1.0
Se Se16 1 0.74231600 0.00000000 0.66173500 1.0
Se Se17 1 0.58569800 0.00000000 0.31914900 1.0
Se Se18 1 0.91430200 0.50000000 0.68085100 1.0
Se Se19 1 0.92671200 0.00000000 0.32205500 1.0
Se Se20 1 0.07328800 0.00000000 0.67794500 1.0
Se Se21 1 0.16064400 0.50000000 0.99865900 1.0
Se Se22 1 0.33935600 0.00000000 0.00134100 1.0
Se Se23 1 0.25768400 0.00000000 0.33826500 1.0
Se Se24 1 0.24231600 0.50000000 0.66173500 1.0
Se Se25 1 0.08569800 0.50000000 0.31914900 1.0
Se Se26 1 0.41430200 0.00000000 0.68085100 1.0
Se Se27 1 0.42671200 0.50000000 0.32205500 1.0
| [
[
1.540330263064098,
4.4744834999543945,
-1.4719671531204115
],
[
2.760375817514954,
4.488613918847252,
4.980807405279806
],
[
2.712396129201568,
1.3522784033562174,
4.727044657701137
],
[
0.36826439692662766,
7.596688596552573,
1.947736396058039
],
[
... | [
[
3.511739284232473,
0,
-0.6639751417536698
],
[
-0.43107875810427704,
8.948966999908789,
-2.279959164487153
],
[
0,
0,
9.61871536
]
] | [
22,
22,
22,
22,
22,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.376569 | 0 | 0 | 12 | 12 | [
"Se",
"Ti",
"Tl"
] |
mp-1223895 | mp-1223895 | HoSc(BRh)8 | # generated using pymatgen
data_HoSc(BRh)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079700
_cell_length_b 5.33079700
_cell_length_c 7.41104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSc(BRh)8
_chemical_formula_sum 'Ho1 Sc1 B8 Rh8'
_cell_volume 210.60252014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.33138900 0.00000000 0.14997800 1
B B3 1 0.66861100 0.00000000 0.14997800 1
B B4 1 0.50000000 0.82979300 0.64939800 1
B B5 1 0.50000000 0.17020700 0.64939800 1
B B6 1 0.17020700 0.50000000 0.35060200 1
B B7 1 0.82979300 0.50000000 0.35060200 1
B B8 1 0.00000000 0.66861100 0.85002200 1
B B9 1 0.00000000 0.33138900 0.85002200 1
Rh Rh10 1 0.75238000 0.00000000 0.85102900 1
Rh Rh11 1 0.24762000 0.00000000 0.85102900 1
Rh Rh12 1 0.50000000 0.25014200 0.35649700 1
Rh Rh13 1 0.50000000 0.74985800 0.35649700 1
Rh Rh14 1 0.74985800 0.50000000 0.64350300 1
Rh Rh15 1 0.25014200 0.50000000 0.64350300 1
Rh Rh16 1 0.00000000 0.24762000 0.14897100 1
Rh Rh17 1 0.00000000 0.75238000 0.14897100 1
| # generated using pymatgen
data_HoSc(BRh)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079700
_cell_length_b 5.33079700
_cell_length_c 7.41104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSc(BRh)8
_chemical_formula_sum 'Ho1 Sc1 B8 Rh8'
_cell_volume 210.60252014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.33138900 0.00000000 0.14997800 1.0
B B3 1 0.66861100 0.00000000 0.14997800 1.0
B B4 1 0.50000000 0.82979300 0.64939800 1.0
B B5 1 0.50000000 0.17020700 0.64939800 1.0
B B6 1 0.17020700 0.50000000 0.35060200 1.0
B B7 1 0.82979300 0.50000000 0.35060200 1.0
B B8 1 0.00000000 0.66861100 0.85002200 1.0
B B9 1 0.00000000 0.33138900 0.85002200 1.0
Rh Rh10 1 0.75238000 0.00000000 0.85102900 1.0
Rh Rh11 1 0.24762000 0.00000000 0.85102900 1.0
Rh Rh12 1 0.50000000 0.25014200 0.35649700 1.0
Rh Rh13 1 0.50000000 0.74985800 0.35649700 1.0
Rh Rh14 1 0.74985800 0.50000000 0.64350300 1.0
Rh Rh15 1 0.25014200 0.50000000 0.64350300 1.0
Rh Rh16 1 0.00000000 0.24762000 0.14897100 1.0
Rh Rh17 1 0.00000000 0.75238000 0.14897100 1.0
| [
[
2.6653985,
2.6653985,
3.264171741477156e-16
],
[
0,
0,
3.705521
],
[
1.7665674870329997,
0,
1.111493257076
],
[
3.5642295129669996,
0,
1.1114932570760003
],
[
2.6653984999999993,
4.4234580350209995,
4.812715852716001
],
[
2.665398... | [
[
5.330797,
0,
3.264171741477156e-16
],
[
-3.264171741477156e-16,
5.330797,
3.264171741477156e-16
],
[
0,
0,
7.411042
]
] | [
67,
21,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.55456 | 0 | 0.03727 | 115 | 115 | [
"B",
"Ho",
"Rh",
"Sc"
] |
mp-11736 | mp-11736 | ZrSiO4 | # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31316328
_cell_length_b 6.31316328
_cell_length_c 6.31316328
_cell_angle_alpha 135.44883976
_cell_angle_beta 135.44883976
_cell_angle_gamma 64.83359839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiO4
_chemical_formula_sum 'Zr2 Si2 O8'
_cell_volume 122.08193450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.00000000 1
Zr Zr1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.82998900 0.43115500 0.91571400 1
O O5 1 0.18115500 0.76544200 0.10116600 1
O O6 1 0.66427500 0.07998900 0.89883400 1
O O7 1 0.51544200 0.91427500 0.08428600 1
O O8 1 0.23455800 0.33572500 0.41571400 1
O O9 1 0.08572500 0.17001100 0.60116600 1
O O10 1 0.56884500 0.48455800 0.39883400 1
O O11 1 0.92001100 0.81884500 0.58428600 1
| # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78615800
_cell_length_b 4.78615800
_cell_length_c 10.65877599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiO4
_chemical_formula_sum 'Zr4 Si4 O16'
_cell_volume 244.16386849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.00000000 0.25000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.00000000 0.50000000 0.75000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.25000000 1.0
Si Si5 1 0.50000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.75000000 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.65727400 0.24156000 0.42271500 1.0
O O9 1 0.75844000 0.15727400 0.67271500 1.0
O O10 1 0.24156000 0.84272600 0.67271500 1.0
O O11 1 0.34272600 0.75844000 0.42271500 1.0
O O12 1 0.15727400 0.24156000 0.32728500 1.0
O O13 1 0.75844000 0.65727400 0.57728500 1.0
O O14 1 0.24156000 0.34272600 0.57728500 1.0
O O15 1 0.84272600 0.75844000 0.32728500 1.0
O O16 1 0.15727400 0.74156000 0.92271500 1.0
O O17 1 0.25844000 0.65727400 0.17271500 1.0
O O18 1 0.74156000 0.34272600 0.17271500 1.0
O O19 1 0.84272600 0.25844000 0.92271500 1.0
O O20 1 0.65727400 0.74156000 0.82728500 1.0
O O21 1 0.25844000 0.15727400 0.07728500 1.0
O O22 1 0.74156000 0.84272600 0.07728500 1.0
O O23 1 0.34272600 0.25844000 0.82728500 1.0
| [
[
1.842899345942882,
2.183088280952239,
4.498913643744745
],
[
0.5498622484781696,
3.274632421428358,
1.3423320037546116
],
[
0,
0,
0
],
[
3.135936443407594,
1.0915441404761193,
1.3423320037348783
],
[
2.996533135157893,
3.9918860761352173,
... | [
[
4.428973540872307,
0,
-1.814249636274988
],
[
-0.7431748489865432,
4.366176561904479,
-1.814249636235522
],
[
0,
0,
6.31316328
]
] | [
40,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.479154 | 4.0315 | 0.079606 | 88 | 88 | [
"Zr",
"Si",
"O"
] |
mp-13583 | mp-13583 | Sc2Si2Ru | # generated using pymatgen
data_Sc2Si2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293751
_cell_length_b 5.45293751
_cell_length_c 9.50187124
_cell_angle_alpha 64.19893989
_cell_angle_beta 64.19893989
_cell_angle_gamma 44.12093594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Si2Ru
_chemical_formula_sum 'Sc4 Si4 Ru2'
_cell_volume 173.65292109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18171800 0.18171800 0.89241900 1
Sc Sc1 1 0.99527000 0.99527000 0.67686500 1
Sc Sc2 1 0.81828200 0.81828200 0.10758100 1
Sc Sc3 1 0.00473000 0.00473000 0.32313500 1
Si Si4 1 0.51182000 0.51182000 0.12186800 1
Si Si5 1 0.63909400 0.63909400 0.43537200 1
Si Si6 1 0.48818000 0.48818000 0.87813200 1
Si Si7 1 0.36090600 0.36090600 0.56462800 1
Ru Ru8 1 0.26962200 0.26962200 0.37040200 1
Ru Ru9 1 0.73037800 0.73037800 0.62959800 1
| # generated using pymatgen
data_Sc2Si2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10743401
_cell_length_b 4.09608200
_cell_length_c 9.50187124
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.01030363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Si2Ru
_chemical_formula_sum 'Sc8 Si8 Ru4'
_cell_volume 347.30584248
_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 0.81828200 0.00000000 0.89241900 1.0
Sc Sc1 1 0.50473000 0.50000000 0.67686500 1.0
Sc Sc2 1 0.18171800 0.00000000 0.10758100 1.0
Sc Sc3 1 0.49527000 0.50000000 0.32313500 1.0
Sc Sc4 1 0.31828200 0.50000000 0.89241900 1.0
Sc Sc5 1 0.00473000 0.00000000 0.67686500 1.0
Sc Sc6 1 0.68171800 0.50000000 0.10758100 1.0
Sc Sc7 1 0.99527000 0.00000000 0.32313500 1.0
Si Si8 1 0.48818000 0.00000000 0.12186800 1.0
Si Si9 1 0.36090600 0.00000000 0.43537200 1.0
Si Si10 1 0.51182000 0.00000000 0.87813200 1.0
Si Si11 1 0.63909400 0.00000000 0.56462800 1.0
Si Si12 1 0.98818000 0.50000000 0.12186800 1.0
Si Si13 1 0.86090600 0.50000000 0.43537200 1.0
Si Si14 1 0.01182000 0.50000000 0.87813200 1.0
Si Si15 1 0.13909400 0.50000000 0.56462800 1.0
Ru Ru16 1 0.23037800 0.50000000 0.37040200 1.0
Ru Ru17 1 0.76962200 0.50000000 0.62959800 1.0
Ru Ru18 1 0.73037800 0.00000000 0.37040200 1.0
Ru Ru19 1 0.26962200 0.00000000 0.62959800 1.0
| [
[
2.1413832402055144,
3.7513891380294813,
8.517970901357073
],
[
4.594798097904285,
1.6766803114485955,
7.0992161419042
],
[
3.7441768161857323,
1.2898180702827184,
1.9365775411754769
],
[
1.2907619584869625,
3.364526896863603,
3.35533230062835
],
[
... | [
[
3.9797642146585246,
0,
0.9692082159627424
],
[
1.9057958417327223,
5.041207208312199,
0.8298792565550642
],
[
0,
0,
8.655460970014742
]
] | [
21,
21,
21,
21,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.860309 | 0 | 0.007072 | 12 | 12 | [
"Sc",
"Si",
"Ru"
] |
mp-996945 | mp-996945 | Cs2TlInH6 | # generated using pymatgen
data_Cs2TlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48150056
_cell_length_b 6.48150056
_cell_length_c 6.48150056
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlInH6
_chemical_formula_sum 'Cs2 Tl1 In1 H6'
_cell_volume 192.53588756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.28430200 0.71569800 0.71569800 1
H H5 1 0.28430200 0.71569800 0.28430200 1
H H6 1 0.71569800 0.28430200 0.71569800 1
H H7 1 0.71569800 0.71569800 0.28430200 1
H H8 1 0.28430200 0.28430200 0.71569800 1
H H9 1 0.71569800 0.28430200 0.28430200 1
| # generated using pymatgen
data_Cs2TlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16622600
_cell_length_b 9.16622600
_cell_length_c 9.16622600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlInH6
_chemical_formula_sum 'Cs8 Tl4 In4 H24'
_cell_volume 770.14354936
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
H H16 1 0.00000000 0.71569800 0.00000000 1.0
H H17 1 0.00000000 0.50000000 0.78430200 1.0
H H18 1 0.00000000 0.50000000 0.21569800 1.0
H H19 1 0.71569800 0.00000000 0.00000000 1.0
H H20 1 0.78430200 0.50000000 0.00000000 1.0
H H21 1 0.00000000 0.28430200 0.00000000 1.0
H H22 1 0.00000000 0.21569800 0.50000000 1.0
H H23 1 0.00000000 0.00000000 0.28430200 1.0
H H24 1 0.00000000 0.00000000 0.71569800 1.0
H H25 1 0.71569800 0.50000000 0.50000000 1.0
H H26 1 0.78430200 0.00000000 0.50000000 1.0
H H27 1 0.00000000 0.78430200 0.50000000 1.0
H H28 1 0.50000000 0.71569800 0.50000000 1.0
H H29 1 0.50000000 0.50000000 0.28430200 1.0
H H30 1 0.50000000 0.50000000 0.71569800 1.0
H H31 1 0.21569800 0.00000000 0.50000000 1.0
H H32 1 0.28430200 0.50000000 0.50000000 1.0
H H33 1 0.50000000 0.28430200 0.50000000 1.0
H H34 1 0.50000000 0.21569800 0.00000000 1.0
H H35 1 0.50000000 0.00000000 0.78430200 1.0
H H36 1 0.50000000 0.00000000 0.21569800 1.0
H H37 1 0.21569800 0.50000000 0.00000000 1.0
H H38 1 0.28430200 0.00000000 0.00000000 1.0
H H39 1 0.50000000 0.78430200 0.00000000 1.0
| [
[
5.613144139603065,
3.969092284890856,
9.72225084
],
[
1.871048046534355,
1.3230307616302863,
3.240750280000001
],
[
0,
0,
0
],
[
3.742096093068711,
2.6460615232605718,
6.481500560000001
],
[
4.549258736151446,
1.5045611663720542,
7.879547... | [
[
5.613144139603065,
0,
3.240750279999999
],
[
1.8710480465343535,
5.292123046521141,
3.2407502800000003
],
[
0,
0,
6.481500559999999
]
] | [
55,
55,
81,
49,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.089965 | 0.6858 | 0 | 225 | 225 | [
"Cs",
"H",
"In",
"Tl"
] |
mp-10469 | mp-10469 | NbSiPt | # generated using pymatgen
data_NbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85790300
_cell_length_b 6.48592300
_cell_length_c 7.43233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiPt
_chemical_formula_sum 'Nb4 Si4 Pt4'
_cell_volume 185.97242075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.47325900 0.33486900 1
Nb Nb1 1 0.25000000 0.02674100 0.83486900 1
Nb Nb2 1 0.75000000 0.97325900 0.16513100 1
Nb Nb3 1 0.25000000 0.52674100 0.66513100 1
Si Si4 1 0.25000000 0.26878100 0.12590300 1
Si Si5 1 0.25000000 0.76878100 0.37409700 1
Si Si6 1 0.75000000 0.73121900 0.87409700 1
Si Si7 1 0.75000000 0.23121900 0.62590300 1
Pt Pt8 1 0.25000000 0.65203500 0.06523700 1
Pt Pt9 1 0.25000000 0.15203500 0.43476300 1
Pt Pt10 1 0.75000000 0.84796500 0.56523700 1
Pt Pt11 1 0.75000000 0.34796500 0.93476300 1
| # generated using pymatgen
data_NbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85790300
_cell_length_b 6.48592300
_cell_length_c 7.43233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiPt
_chemical_formula_sum 'Nb4 Si4 Pt4'
_cell_volume 185.97242075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.47325900 0.66513100 1.0
Nb Nb1 1 0.25000000 0.02674100 0.16513100 1.0
Nb Nb2 1 0.75000000 0.97325900 0.83486900 1.0
Nb Nb3 1 0.25000000 0.52674100 0.33486900 1.0
Si Si4 1 0.25000000 0.26878100 0.87409700 1.0
Si Si5 1 0.25000000 0.76878100 0.62590300 1.0
Si Si6 1 0.75000000 0.73121900 0.12590300 1.0
Si Si7 1 0.75000000 0.23121900 0.37409700 1.0
Pt Pt8 1 0.25000000 0.65203500 0.93476300 1.0
Pt Pt9 1 0.25000000 0.15203500 0.56523700 1.0
Pt Pt10 1 0.75000000 0.84796500 0.43476300 1.0
Pt Pt11 1 0.75000000 0.34796500 0.06523700 1.0
| [
[
2.89342725,
3.0695214330569995,
2.4888595937220006
],
[
0.96447575,
0.173440066943,
6.205028593722
],
[
2.8934272499999993,
6.312482933057,
1.2273094062780006
],
[
0.9644757499999997,
3.416401566943,
4.943478406278
],
[
0.9644757499999999,
1.... | [
[
3.857903,
0,
2.362284280185486e-16
],
[
-3.971482420733099e-16,
6.485923,
3.971482420733099e-16
],
[
0,
0,
7.432338
]
] | [
41,
41,
41,
41,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.774564 | 0 | 0 | 62 | 62 | [
"Nb",
"Si",
"Pt"
] |
mp-1221319 | mp-1221319 | Na2SbAs | # generated using pymatgen
data_Na2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15249100
_cell_length_b 6.62428700
_cell_length_c 12.17535079
_cell_angle_alpha 62.84075219
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SbAs
_chemical_formula_sum 'Na8 Sb4 As4'
_cell_volume 441.50471147
_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 0.39080500 0.77192900 0.33094400 1
Na Na1 1 0.89080500 0.22807100 0.16905600 1
Na Na2 1 0.60919500 0.22807100 0.66905600 1
Na Na3 1 0.10919500 0.77192900 0.83094400 1
Na Na4 1 0.66357700 0.77153600 0.03239900 1
Na Na5 1 0.16357700 0.22846400 0.46760100 1
Na Na6 1 0.33642300 0.22846400 0.96760100 1
Na Na7 1 0.83642300 0.77153600 0.53239900 1
Sb Sb8 1 0.89401200 0.68425600 0.29169800 1
Sb Sb9 1 0.39401200 0.31574400 0.20830200 1
Sb Sb10 1 0.10598800 0.31574400 0.70830200 1
Sb Sb11 1 0.60598800 0.68425600 0.79169800 1
As As12 1 0.15963800 0.69874400 0.11088100 1
As As13 1 0.65963800 0.30125600 0.38911900 1
As As14 1 0.84036200 0.30125600 0.88911900 1
As As15 1 0.34036200 0.69874400 0.61088100 1
| # generated using pymatgen
data_Na2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62428700
_cell_length_b 6.15249100
_cell_length_c 12.17535079
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.15924781
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SbAs
_chemical_formula_sum 'Na8 Sb4 As4'
_cell_volume 441.50471140
_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 0.77192900 0.60919500 0.66905600 1.0
Na Na1 1 0.22807100 0.10919500 0.83094400 1.0
Na Na2 1 0.22807100 0.39080500 0.33094400 1.0
Na Na3 1 0.77192900 0.89080500 0.16905600 1.0
Na Na4 1 0.77153600 0.33642300 0.96760100 1.0
Na Na5 1 0.22846400 0.83642300 0.53239900 1.0
Na Na6 1 0.22846400 0.66357700 0.03239900 1.0
Na Na7 1 0.77153600 0.16357700 0.46760100 1.0
Sb Sb8 1 0.68425600 0.10598800 0.70830200 1.0
Sb Sb9 1 0.31574400 0.60598800 0.79169800 1.0
Sb Sb10 1 0.31574400 0.89401200 0.29169800 1.0
Sb Sb11 1 0.68425600 0.39401200 0.20830200 1.0
As As12 1 0.69874400 0.84036200 0.88911900 1.0
As As13 1 0.30125600 0.34036200 0.61088100 1.0
As As14 1 0.30125600 0.15963800 0.11088100 1.0
As As15 1 0.69874400 0.65963800 0.38911900 1.0
| [
[
2.4044242452550004,
0.6781806035259971,
3.5356475925532167
],
[
5.480669745255,
2.6180224989692986,
1.5824415842772148
],
[
3.748066754745,
5.914225601464594,
6.700530761107644
],
[
0.6718212547449999,
3.9743837060212917,
8.653736769383647
],
[
4... | [
[
6.152491,
0,
3.7673142049664494e-16
],
[
-4.036684578810439e-16,
6.592406204990592,
-0.649121473046886
],
[
0,
0,
10.885299826707747
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
51,
51,
51,
51,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.38285 | 0.4337 | 0.019951 | 14 | 14 | [
"As",
"Na",
"Sb"
] |
mp-16341 | mp-16341 | Li2HgGe | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li2 Hg1 Ge1'
_cell_volume 67.84352504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47425000
_cell_length_b 6.47425000
_cell_length_c 6.47425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li8 Hg4 Ge4'
_cell_volume 271.37410048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 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
| [
[
1.3215507478171795,
0.9344774954636803,
2.28899304
],
[
3.9646522434515394,
2.803432486391042,
6.86697912
],
[
2.64310149563436,
1.8689549909273606,
4.57798608
],
[
0,
0,
0
]
] | [
[
3.964652243451539,
0,
2.2889930400000003
],
[
1.3215507478171797,
3.737909981854723,
2.2889930400000003
],
[
0,
0,
4.57798608
]
] | [
3,
3,
80,
32
] | [
1,
1,
1
] | -0.275064 | 0 | 0.052238 | 225 | 225 | [
"Li",
"Hg",
"Ge"
] |
mp-1095673 | mp-1095673 | CrCoSi | # generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25000000 0.02608400 0.32161600 1
Cr Cr1 1 0.25000000 0.52608400 0.17838400 1
Cr Cr2 1 0.75000000 0.97391600 0.67838400 1
Cr Cr3 1 0.75000000 0.47391600 0.82161600 1
Co Co4 1 0.25000000 0.14553800 0.94225200 1
Co Co5 1 0.25000000 0.64553800 0.55774800 1
Co Co6 1 0.75000000 0.85446200 0.05774800 1
Co Co7 1 0.75000000 0.35446200 0.44225200 1
Si Si8 1 0.25000000 0.26062700 0.62482400 1
Si Si9 1 0.25000000 0.76062700 0.87517600 1
Si Si10 1 0.75000000 0.73937300 0.37517600 1
Si Si11 1 0.75000000 0.23937300 0.12482400 1
| # generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25000000 0.02608400 0.67838400 1.0
Cr Cr1 1 0.25000000 0.52608400 0.82161600 1.0
Cr Cr2 1 0.75000000 0.97391600 0.32161600 1.0
Cr Cr3 1 0.75000000 0.47391600 0.17838400 1.0
Co Co4 1 0.25000000 0.14553800 0.05774800 1.0
Co Co5 1 0.25000000 0.64553800 0.44225200 1.0
Co Co6 1 0.75000000 0.85446200 0.94225200 1.0
Co Co7 1 0.75000000 0.35446200 0.55774800 1.0
Si Si8 1 0.25000000 0.26062700 0.37517600 1.0
Si Si9 1 0.25000000 0.76062700 0.12482400 1.0
Si Si10 1 0.75000000 0.73937300 0.62482400 1.0
Si Si11 1 0.75000000 0.23937300 0.87517600 1.0
| [
[
0.90016625,
0.15012985292,
2.1603464521760003
],
[
0.9001662499999997,
3.02794485292,
1.1982340478240001
],
[
2.7004987499999995,
5.60550014708,
4.5568145478240005
],
[
2.70049875,
2.72768514708,
5.518926952176001
],
[
0.90016625,
0.837662878... | [
[
3.600665,
0,
2.204771433525952e-16
],
[
-3.52430692828824e-16,
5.75563,
3.52430692828824e-16
],
[
0,
0,
6.717161
]
] | [
24,
24,
24,
24,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.337199 | 0 | 0.079815 | 62 | 62 | [
"Co",
"Cr",
"Si"
] |
mp-1183423 | mp-1183423 | Be3Co | # generated using pymatgen
data_Be3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10549432
_cell_length_b 4.10549432
_cell_length_c 4.10549432
_cell_angle_alpha 135.79950517
_cell_angle_beta 135.79950517
_cell_angle_gamma 64.29045610
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Co
_chemical_formula_sum 'Be3 Co1'
_cell_volume 33.17339150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Be Be1 1 0.25000000 0.75000000 0.50000000 1
Be Be2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Be3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08920600
_cell_length_b 3.08920600
_cell_length_c 6.95226201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Co
_chemical_formula_sum 'Be6 Co2'
_cell_volume 66.34678315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Be Be1 1 0.00000000 0.50000000 0.75000000 1.0
Be Be2 1 0.50000000 0.50000000 0.00000000 1.0
Be Be3 1 0.00000000 0.50000000 0.25000000 1.0
Be Be4 1 0.50000000 0.00000000 0.25000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.0286882778073143,
0.7057639572818609,
0.8905005482412822
],
[
0.36159925537118426,
2.117291871845582,
0.8905005483089976
],
[
1.1951437665892493,
1.4115279145637214,
-1.1622466117248604
],
[
0,
0,
0
]
] | [
[
2.8622327890253794,
0,
-1.1622466117925756
],
[
-0.47194525584688074,
2.8230558291274424,
-1.162246611657145
],
[
0,
0,
4.105494320000001
]
] | [
4,
4,
4,
27
] | [
1,
1,
1
] | -0.25368 | 0 | 0.003406 | 139 | 139 | [
"Be",
"Co"
] |
mvc-5052 | mvc-5052 | Zn2MoWO6 | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38146023
_cell_length_b 5.37609100
_cell_length_c 7.90294603
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.24614958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn4 Mo2 W2 O12'
_cell_volume 228.62207933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.01563000 0.02319000 0.25009300 1
Zn Zn1 1 0.48437000 0.52319100 0.24990700 1
Zn Zn2 1 0.98437100 0.97681100 0.74990700 1
Zn Zn3 1 0.51562900 0.47681000 0.75009300 1
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1
Mo Mo5 1 0.00000100 0.49999900 0.50000000 1
W W6 1 0.50000000 0.00000000 0.49999900 1
W W7 1 0.00000000 0.49999900 0.00000000 1
O O8 1 0.65584200 0.32138700 0.42767900 1
O O9 1 0.84415800 0.82138800 0.07232100 1
O O10 1 0.34415700 0.67861300 0.57232100 1
O O11 1 0.15584300 0.17861200 0.92767900 1
O O12 1 0.18014900 0.15688700 0.56420000 1
O O13 1 0.31985100 0.65688600 0.93580000 1
O O14 1 0.81985200 0.84311300 0.43580000 1
O O15 1 0.68014800 0.34311400 0.06420000 1
O O16 1 0.11878200 0.39942300 0.24077300 1
O O17 1 0.38121900 0.89942400 0.25922600 1
O O18 1 0.61878200 0.10057600 0.74077400 1
O O19 1 0.88121900 0.60057700 0.75922700 1
| # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38146023
_cell_length_b 5.37609100
_cell_length_c 9.50250333
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.73676544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2MoWO6
_chemical_formula_sum 'Zn4 Mo2 W2 O12'
_cell_volume 228.62207958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.73427750 0.97681000 0.74990700 1.0
Zn Zn1 1 0.26572250 0.47681000 0.75009300 1.0
Zn Zn2 1 0.26572250 0.02319000 0.25009300 1.0
Zn Zn3 1 0.73427750 0.52319000 0.24990700 1.0
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.91647950 0.67861300 0.57232100 1.0
O O9 1 0.08352050 0.17861300 0.92767900 1.0
O O10 1 0.08352050 0.32138700 0.42767900 1.0
O O11 1 0.91647950 0.82138700 0.07232100 1.0
O O12 1 0.25565150 0.84311300 0.43580000 1.0
O O13 1 0.74434850 0.34311300 0.06420000 1.0
O O14 1 0.74434850 0.15688700 0.56420000 1.0
O O15 1 0.25565150 0.65688700 0.93580000 1.0
O O16 1 0.64044550 0.60057700 0.75922700 1.0
O O17 1 0.35955450 0.10057700 0.74077300 1.0
O O18 1 0.64044550 0.89942300 0.25922700 1.0
O O19 1 0.35955450 0.39942300 0.24077300 1.0
| [
[
0.12467155028999999,
0.0841049431171267,
5.925367901466875
],
[
2.812722426381,
2.6063922775203245,
5.893649766299148
],
[
5.251424825800999,
5.296894879152217,
1.9067753032624164
],
[
2.56337394971,
2.774596782760136,
1.938493580035654
],
[
-1.6... | [
[
5.376091,
0,
3.2919063175374465e-16
],
[
-3.294908809368504e-16,
5.380994441274901,
-0.07080275446795273
],
[
0,
0,
7.90294603
]
] | [
30,
30,
30,
30,
42,
42,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.880404 | 1.6804 | 0.053337 | 14 | 14 | [
"Mo",
"O",
"W",
"Zn"
] |
mp-1219989 | mp-1219989 | PrFeCo4 | # generated using pymatgen
data_PrFeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07011664
_cell_length_b 5.07011664
_cell_length_c 3.94140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000841
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeCo4
_chemical_formula_sum 'Pr1 Fe1 Co4'
_cell_volume 87.74411555
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.33333300 0.66666700 0.00000000 1
Co Co3 1 0.16799800 0.33599600 0.50000000 1
Co Co4 1 0.66400400 0.83200200 0.50000000 1
Co Co5 1 0.16799800 0.83200200 0.50000000 1
| # generated using pymatgen
data_PrFeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07011664
_cell_length_b 5.07011664
_cell_length_c 3.94140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeCo4
_chemical_formula_sum 'Pr1 Fe1 Co4'
_cell_volume 87.74412284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.16799800 0.33599600 0.50000000 1.0
Co Co4 1 0.66400400 0.83200200 0.50000000 1.0
Co Co5 1 0.16799800 0.83200200 0.50000000 1.0
| [
[
5.603556240377753e-16,
1.4636164794295807,
2.5350585348328423
],
[
0,
0,
0
],
[
1.1207112480755503e-15,
2.9272329588591615,
4.296656830869232e-7
],
[
1.970704500000001,
3.653195514355109,
-1.2574036008458578
],
[
1.9707045000000007,
1.4753078... | [
[
3.941409,
0,
2.413416957990285e-16
],
[
1.6810668721133253e-15,
4.3908494382887415,
-2.535057675501475
],
[
0,
0,
5.07011664
]
] | [
59,
26,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.032148 | 0 | 0.017133 | 187 | 187 | [
"Co",
"Fe",
"Pr"
] |
mp-567855 | mp-567855 | RbGeI3 | # generated using pymatgen
data_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912900
_cell_length_b 10.41364600
_cell_length_c 17.19098000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeI3
_chemical_formula_sum 'Rb4 Ge4 I12'
_cell_volume 823.33966142
_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 0.99471300 0.67011100 0.16999100 1
Rb Rb1 1 0.00528700 0.17011100 0.33000900 1
Rb Rb2 1 0.50528700 0.32988900 0.66999100 1
Rb Rb3 1 0.49471300 0.82988900 0.83000900 1
Ge Ge4 1 0.03401100 0.40881900 0.93734900 1
Ge Ge5 1 0.46598900 0.59118100 0.43734900 1
Ge Ge6 1 0.53401100 0.09118100 0.06265100 1
Ge Ge7 1 0.96598900 0.90881900 0.56265100 1
I I8 1 0.01176700 0.77165200 0.38916300 1
I I9 1 0.98286200 0.92014100 0.00011700 1
I I10 1 0.01713800 0.42014100 0.49988300 1
I I11 1 0.51176700 0.72834800 0.61083700 1
I I12 1 0.51713800 0.07985900 0.50011700 1
I I13 1 0.99200700 0.04016700 0.70852600 1
I I14 1 0.48823300 0.22834800 0.88916300 1
I I15 1 0.00799300 0.54016700 0.79147400 1
I I16 1 0.98823300 0.27165200 0.11083700 1
I I17 1 0.48286200 0.57985900 0.99988300 1
I I18 1 0.50799300 0.95983300 0.20852600 1
I I19 1 0.49200700 0.45983300 0.29147400 1
| # generated using pymatgen
data_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912900
_cell_length_b 10.41364600
_cell_length_c 17.19098000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeI3
_chemical_formula_sum 'Rb4 Ge4 I12'
_cell_volume 823.33966142
_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 0.99471300 0.67011100 0.16999100 1.0
Rb Rb1 1 0.00528700 0.17011100 0.33000900 1.0
Rb Rb2 1 0.50528700 0.32988900 0.66999100 1.0
Rb Rb3 1 0.49471300 0.82988900 0.83000900 1.0
Ge Ge4 1 0.03401100 0.40881900 0.93734900 1.0
Ge Ge5 1 0.46598900 0.59118100 0.43734900 1.0
Ge Ge6 1 0.53401100 0.09118100 0.06265100 1.0
Ge Ge7 1 0.96598900 0.90881900 0.56265100 1.0
I I8 1 0.01176700 0.77165200 0.38916300 1.0
I I9 1 0.98286200 0.92014100 0.00011700 1.0
I I10 1 0.01713800 0.42014100 0.49988300 1.0
I I11 1 0.51176700 0.72834800 0.61083700 1.0
I I12 1 0.51713800 0.07985900 0.50011700 1.0
I I13 1 0.99200700 0.04016700 0.70852600 1.0
I I14 1 0.48823300 0.22834800 0.88916300 1.0
I I15 1 0.00799300 0.54016700 0.79147400 1.0
I I16 1 0.98823300 0.27165200 0.11083700 1.0
I I17 1 0.48286200 0.57985900 0.99988300 1.0
I I18 1 0.50799300 0.95983300 0.20852600 1.0
I I19 1 0.49200700 0.45983300 0.29147400 1.0
| [
[
4.574813404976999,
6.978298734706,
2.9223118811800006
],
[
0.02431559502299989,
1.7714757347060002,
5.67317811882
],
[
2.323880095023,
3.435347265294,
11.51780188118
],
[
2.2752489049769995,
8.642170265294,
14.26866811882
],
[
0.15642097641899974... | [
[
4.599129,
0,
2.816154304357883e-16
],
[
-6.376519120676819e-16,
10.413646,
6.376519120676819e-16
],
[
0,
0,
17.19098
]
] | [
37,
37,
37,
37,
32,
32,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.030275 | 2.1998 | 0.00459 | 19 | 19 | [
"Ge",
"I",
"Rb"
] |
mp-30855 | mp-30855 | UPt3 | # generated using pymatgen
data_UPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77701050
_cell_length_b 5.77701050
_cell_length_c 4.99760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000577
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPt3
_chemical_formula_sum 'U2 Pt6'
_cell_volume 144.44372325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
U U1 1 0.66666700 0.33333300 0.75000000 1
Pt Pt2 1 0.83514900 0.16485100 0.25000000 1
Pt Pt3 1 0.83514900 0.67029900 0.25000000 1
Pt Pt4 1 0.32970100 0.16485100 0.25000000 1
Pt Pt5 1 0.16485100 0.83514900 0.75000000 1
Pt Pt6 1 0.16485100 0.32970100 0.75000000 1
Pt Pt7 1 0.67029900 0.83514900 0.75000000 1
| # generated using pymatgen
data_UPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77701050
_cell_length_b 5.77701050
_cell_length_c 4.99760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPt3
_chemical_formula_sum 'U2 Pt6'
_cell_volume 144.44373145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
U U1 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt2 1 0.83514900 0.16485100 0.25000000 1.0
Pt Pt3 1 0.83514900 0.67029800 0.25000000 1.0
Pt Pt4 1 0.32970200 0.16485100 0.25000000 1.0
Pt Pt5 1 0.16485100 0.83514900 0.75000000 1.0
Pt Pt6 1 0.16485100 0.32970200 0.75000000 1.0
Pt Pt7 1 0.67029800 0.83514900 0.75000000 1.0
| [
[
3.748202250000001,
3.335358373360706,
3.358889361134892e-7
],
[
1.2494007500000006,
1.6676791866803526,
2.8885054179444687
],
[
3.7482022500000003,
0.8247557448103284,
1.428519019960691
],
[
3.7482022500000003,
0.8247557448103279,
4.348497423164691
],
... | [
[
4.997603,
0,
3.060149258679605e-16
],
[
1.9154473001929058e-15,
5.003037560041059,
-2.8885047461665954
],
[
0,
0,
5.777010499999999
]
] | [
92,
92,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.729523 | 0 | 0 | 194 | 194 | [
"Pt",
"U"
] |
mp-1106365 | mp-1106365 | Th5Pb4 | # generated using pymatgen
data_Th5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82838827
_cell_length_b 9.82838827
_cell_length_c 6.64749600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5Pb4
_chemical_formula_sum 'Th10 Pb8'
_cell_volume 556.10054202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Th Th1 1 0.33333300 0.66666700 0.50000000 1
Th Th2 1 0.33333300 0.66666700 0.00000000 1
Th Th3 1 0.66666700 0.33333300 0.00000000 1
Th Th4 1 0.71581300 0.71581300 0.25000000 1
Th Th5 1 0.28418700 0.00000000 0.25000000 1
Th Th6 1 0.00000000 0.28418700 0.25000000 1
Th Th7 1 0.28418700 0.28418700 0.75000000 1
Th Th8 1 0.71581300 0.00000000 0.75000000 1
Th Th9 1 0.00000000 0.71581300 0.75000000 1
Pb Pb10 1 0.00000000 0.00000000 0.50000000 1
Pb Pb11 1 0.00000000 0.00000000 0.00000000 1
Pb Pb12 1 0.37774200 0.37774200 0.25000000 1
Pb Pb13 1 0.62225800 0.00000000 0.25000000 1
Pb Pb14 1 0.00000000 0.62225800 0.25000000 1
Pb Pb15 1 0.62225800 0.62225800 0.75000000 1
Pb Pb16 1 0.37774200 0.00000000 0.75000000 1
Pb Pb17 1 0.00000000 0.37774200 0.75000000 1
| # generated using pymatgen
data_Th5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82838827
_cell_length_b 9.82838827
_cell_length_c 6.64749600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5Pb4
_chemical_formula_sum 'Th10 Pb8'
_cell_volume 556.10055208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Th Th1 1 0.33333333 0.66666667 0.50000000 1.0
Th Th2 1 0.33333333 0.66666667 0.00000000 1.0
Th Th3 1 0.66666667 0.33333333 0.00000000 1.0
Th Th4 1 0.71581300 0.71581300 0.25000000 1.0
Th Th5 1 0.28418700 0.00000000 0.25000000 1.0
Th Th6 1 0.00000000 0.28418700 0.25000000 1.0
Th Th7 1 0.28418700 0.28418700 0.75000000 1.0
Th Th8 1 0.71581300 0.00000000 0.75000000 1.0
Th Th9 1 0.00000000 0.71581300 0.75000000 1.0
Pb Pb10 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb11 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.37774200 0.37774200 0.25000000 1.0
Pb Pb13 1 0.62225800 0.00000000 0.25000000 1.0
Pb Pb14 1 0.00000000 0.62225800 0.25000000 1.0
Pb Pb15 1 0.62225800 0.62225800 0.75000000 1.0
Pb Pb16 1 0.37774200 0.00000000 0.75000000 1.0
Pb Pb17 1 0.00000000 0.37774200 0.75000000 1.0
| [
[
3.323748000000001,
2.8372112543733197,
4.914194225619182
],
[
3.3237480000000024,
5.674422508746639,
1.8123836319969788e-7
],
[
6.647496000000002,
5.674422508746639,
1.8123836319969788e-7
],
[
6.647496000000001,
2.8372112543733197,
4.914194225619182
],... | [
[
6.647496,
0,
4.070417349372417e-16
],
[
3.258737460221087e-15,
8.511633763119958,
-4.914193863142455
],
[
0,
0,
9.82838827
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.355902 | 0 | 0 | 193 | 193 | [
"Pb",
"Th"
] |
mp-989604 | mp-989604 | YMoN3 | # generated using pymatgen
data_YMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36266456
_cell_length_b 7.36266456
_cell_length_c 6.29992126
_cell_angle_alpha 73.36103109
_cell_angle_beta 73.36103109
_cell_angle_gamma 81.47953717
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMoN3
_chemical_formula_sum 'Y4 Mo4 N12'
_cell_volume 312.69508694
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.91209500 0.08790500 0.75000000 1
Y Y1 1 0.70683000 0.29317000 0.25000000 1
Y Y2 1 0.08790500 0.91209500 0.25000000 1
Y Y3 1 0.29317000 0.70683000 0.75000000 1
Mo Mo4 1 0.79967100 0.61985500 0.77391300 1
Mo Mo5 1 0.20032900 0.38014500 0.22608700 1
Mo Mo6 1 0.61985500 0.79967100 0.27391300 1
Mo Mo7 1 0.38014500 0.20032900 0.72608700 1
N N8 1 0.21957700 0.00054800 0.84546500 1
N N9 1 0.36605200 0.34482500 0.43023300 1
N N10 1 0.63394800 0.65517500 0.56976700 1
N N11 1 0.62370200 0.11386100 0.66125100 1
N N12 1 0.99945200 0.78042300 0.65453500 1
N N13 1 0.78042300 0.99945200 0.15453500 1
N N14 1 0.11386100 0.62370200 0.16125100 1
N N15 1 0.88613900 0.37629800 0.83874900 1
N N16 1 0.00054800 0.21957700 0.34546500 1
N N17 1 0.34482500 0.36605200 0.93023300 1
N N18 1 0.65517500 0.63394800 0.06976700 1
N N19 1 0.37629800 0.88613900 0.33874900 1
| # generated using pymatgen
data_YMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15711000
_cell_length_b 9.61011000
_cell_length_c 6.29992126
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.20466390
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMoN3
_chemical_formula_sum 'Y8 Mo8 N24'
_cell_volume 625.39017355
_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
Y Y0 1 0.00000000 0.08790500 0.25000000 1.0
Y Y1 1 0.00000000 0.29317000 0.75000000 1.0
Y Y2 1 0.00000000 0.91209500 0.75000000 1.0
Y Y3 1 0.00000000 0.70683000 0.25000000 1.0
Y Y4 1 0.50000000 0.58790500 0.25000000 1.0
Y Y5 1 0.50000000 0.79317000 0.75000000 1.0
Y Y6 1 0.50000000 0.41209500 0.75000000 1.0
Y Y7 1 0.50000000 0.20683000 0.25000000 1.0
Mo Mo8 1 0.20976300 0.41009200 0.22608700 1.0
Mo Mo9 1 0.79023700 0.58990800 0.77391300 1.0
Mo Mo10 1 0.20976300 0.58990800 0.72608700 1.0
Mo Mo11 1 0.79023700 0.41009200 0.27391300 1.0
Mo Mo12 1 0.70976300 0.91009200 0.22608700 1.0
Mo Mo13 1 0.29023700 0.08990800 0.77391300 1.0
Mo Mo14 1 0.70976300 0.08990800 0.72608700 1.0
Mo Mo15 1 0.29023700 0.91009200 0.27391300 1.0
N N16 1 0.61006250 0.39048550 0.15453500 1.0
N N17 1 0.85543850 0.48938650 0.56976700 1.0
N N18 1 0.14456150 0.51061350 0.43023300 1.0
N N19 1 0.86878150 0.24507950 0.33874900 1.0
N N20 1 0.38993750 0.39048550 0.34546500 1.0
N N21 1 0.38993750 0.60951450 0.84546500 1.0
N N22 1 0.86878150 0.75492050 0.83874900 1.0
N N23 1 0.13121850 0.24507950 0.16125100 1.0
N N24 1 0.61006250 0.60951450 0.65453500 1.0
N N25 1 0.85543850 0.51061350 0.06976700 1.0
N N26 1 0.14456150 0.48938650 0.93023300 1.0
N N27 1 0.13121850 0.75492050 0.66125100 1.0
N N28 1 0.11006250 0.89048550 0.15453500 1.0
N N29 1 0.35543850 0.98938650 0.56976700 1.0
N N30 1 0.64456150 0.01061350 0.43023300 1.0
N N31 1 0.36878150 0.74507950 0.33874900 1.0
N N32 1 0.88993750 0.89048550 0.34546500 1.0
N N33 1 0.88993750 0.10951450 0.84546500 1.0
N N34 1 0.36878150 0.25492050 0.83874900 1.0
N N35 1 0.63121850 0.74507950 0.16125100 1.0
N N36 1 0.11006250 0.10951450 0.65453500 1.0
N N37 1 0.35543850 0.01061350 0.06976700 1.0
N N38 1 0.64456150 0.98938650 0.93023300 1.0
N N39 1 0.63121850 0.25492050 0.66125100 1.0
| [
[
3.218616586622238,
6.417523142807054,
2.093173648636505
],
[
5.851944092024175,
4.973273489088648,
4.282513224748061
],
[
4.691863028157551,
0.6185017699564784,
8.164282626767886
],
[
2.0585355227556126,
2.062751423674885,
5.974943050656331
],
[
... | [
[
6.036131246453052,
0,
1.8039200253318073
],
[
1.8743483683267366,
7.036024912763533,
1.0908716900725846
],
[
0,
0,
7.362664560000001
]
] | [
39,
39,
39,
39,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.102436 | 1.8386 | 0 | 15 | 15 | [
"Mo",
"N",
"Y"
] |
mp-561511 | mp-561511 | FeAsS | # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67173600
_cell_length_b 5.73963800
_cell_length_c 5.76262332
_cell_angle_alpha 67.92248749
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAsS
_chemical_formula_sum 'Fe4 As4 S4'
_cell_volume 173.83961888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.99117300 0.71183700 0.29690200 1
Fe Fe1 1 0.49117300 0.28816300 0.20309800 1
Fe Fe2 1 0.00882700 0.28816300 0.70309800 1
Fe Fe3 1 0.50882700 0.71183700 0.79690200 1
As As4 1 0.13164900 0.85377900 0.87131100 1
As As5 1 0.63164900 0.14622100 0.62868900 1
As As6 1 0.86835100 0.14622100 0.12868900 1
As As7 1 0.36835100 0.85377900 0.37131100 1
S S8 1 0.13297900 0.34793200 0.32326600 1
S S9 1 0.63297900 0.65206800 0.17673400 1
S S10 1 0.86702100 0.65206800 0.67673400 1
S S11 1 0.36702100 0.34793200 0.82326600 1
| # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73963800
_cell_length_b 5.67173600
_cell_length_c 5.76262332
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.07751251
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAsS
_chemical_formula_sum 'Fe4 As4 S4'
_cell_volume 173.83961878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.28816300 0.00882700 0.29690200 1.0
Fe Fe1 1 0.71183700 0.50882700 0.20309800 1.0
Fe Fe2 1 0.71183700 0.99117300 0.70309800 1.0
Fe Fe3 1 0.28816300 0.49117300 0.79690200 1.0
As As4 1 0.14622100 0.86835100 0.87131100 1.0
As As5 1 0.85377900 0.36835100 0.62868900 1.0
As As6 1 0.85377900 0.13164900 0.12868900 1.0
As As7 1 0.14622100 0.63164900 0.37131100 1.0
S S8 1 0.65206800 0.86702100 0.32326600 1.0
S S9 1 0.34793200 0.36702100 0.17673400 1.0
S S10 1 0.34793200 0.13297900 0.67673400 1.0
S S11 1 0.65206800 0.63297900 0.82326600 1.0
| [
[
0.0500644136720007,
1.5326773438454144,
1.0892792764088497
],
[
2.8859324136719993,
3.7861087037922583,
-0.36527133876664974
],
[
5.621671586328,
3.7861087037922583,
2.5160403212333504
],
[
2.7858035863280004,
1.5326773438454144,
3.97059093640885
],
... | [
[
5.671736,
0,
3.472936669004406e-16
],
[
-3.256817154294539e-16,
5.318786047637673,
-2.1573037223578013
],
[
0,
0,
5.76262332
]
] | [
26,
26,
26,
26,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.617649 | 0.7361 | 0 | 14 | 14 | [
"Fe",
"As",
"S"
] |
mp-1207374 | mp-1207374 | Ce2Ge6Au | # generated using pymatgen
data_Ce2Ge6Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18336300
_cell_length_b 4.22802400
_cell_length_c 11.36514151
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.60537957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge6Au
_chemical_formula_sum 'Ce2 Ge6 Au1'
_cell_volume 197.58554229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77884300 0.50000000 0.55768500 1
Ce Ce1 1 0.11671000 0.50000000 0.23342100 1
Ge Ge2 1 0.49215400 0.50000000 0.98430800 1
Ge Ge3 1 0.37988000 0.50000000 0.75976000 1
Ge Ge4 1 0.99126800 0.00000000 0.98253700 1
Ge Ge5 1 0.87902500 0.00000000 0.75804900 1
Ge Ge6 1 0.67241500 0.00000000 0.34483000 1
Ge Ge7 1 0.23661600 0.00000000 0.47323300 1
Au Au8 1 0.56008800 0.00000000 0.12017600 1
| # generated using pymatgen
data_Ce2Ge6Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18336300
_cell_length_b 22.34200599
_cell_length_c 4.22802400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge6Au
_chemical_formula_sum 'Ce4 Ge12 Au2'
_cell_volume 395.17108447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72115750 0.50000000 1.0
Ce Ce1 1 0.00000000 0.88328950 0.50000000 1.0
Ce Ce2 1 0.00000000 0.22115750 0.50000000 1.0
Ce Ce3 1 0.50000000 0.38328950 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50784600 0.50000000 1.0
Ge Ge5 1 0.00000000 0.62012000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50873150 0.00000000 1.0
Ge Ge7 1 0.50000000 0.62097550 0.00000000 1.0
Ge Ge8 1 0.50000000 0.82758500 0.00000000 1.0
Ge Ge9 1 0.00000000 0.76338350 0.00000000 1.0
Ge Ge10 1 0.50000000 0.00784600 0.50000000 1.0
Ge Ge11 1 0.50000000 0.12012000 0.50000000 1.0
Ge Ge12 1 0.00000000 0.00873150 0.00000000 1.0
Ge Ge13 1 0.00000000 0.12097550 0.00000000 1.0
Ge Ge14 1 0.00000000 0.32758500 0.00000000 1.0
Ge Ge15 1 0.50000000 0.26338350 0.00000000 1.0
Au Au16 1 0.50000000 0.93991200 0.00000000 1.0
Au Au17 1 0.00000000 0.43991200 0.00000000 1.0
| [
[
3.202526946349004,
2.114012,
5.738521089863741
],
[
0.47990021083632023,
2.114012,
2.563005175775698
],
[
2.023689558426342,
2.114012,
10.807879837879
],
[
1.5620297497429643,
2.114012,
8.342302191617817
],
[
4.075997962430791,
0,
10.4034... | [
[
4.111903100302634,
0,
-0.7699213488990845
],
[
-2.5889180291590943e-16,
4.228024,
2.5889180291590943e-16
],
[
0,
0,
11.36514151
]
] | [
58,
58,
32,
32,
32,
32,
32,
32,
79
] | [
1,
1,
1
] | -0.387699 | 0 | 0.065118 | 38 | 38 | [
"Au",
"Ce",
"Ge"
] |
mp-13349 | mp-13349 | KUCuS3 | # generated using pymatgen
data_KUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34636692
_cell_length_b 7.34636692
_cell_length_c 10.29570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.71261350
_symmetry_Int_Tables_number 1
_chemical_formula_structural KUCuS3
_chemical_formula_sum 'K2 U2 Cu2 S6'
_cell_volume 288.56635228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74338000 0.25662000 0.25000000 1
K K1 1 0.25662000 0.74338000 0.75000000 1
U U2 1 0.00000000 0.00000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53273000 0.46727000 0.75000000 1
Cu Cu5 1 0.46727000 0.53273000 0.25000000 1
S S6 1 0.62240100 0.37759900 0.56286200 1
S S7 1 0.37759900 0.62240100 0.43713800 1
S S8 1 0.37759900 0.62240100 0.06286200 1
S S9 1 0.93860500 0.06139500 0.75000000 1
S S10 1 0.06139500 0.93860500 0.25000000 1
S S11 1 0.62240100 0.37759900 0.93713800 1
| # generated using pymatgen
data_KUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96195800
_cell_length_b 14.14847400
_cell_length_c 10.29570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KUCuS3
_chemical_formula_sum 'K4 U4 Cu4 S12'
_cell_volume 577.13270445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.25662000 0.75000000 1.0
K K1 1 0.50000000 0.24338000 0.25000000 1.0
K K2 1 0.50000000 0.75662000 0.75000000 1.0
K K3 1 0.00000000 0.74338000 0.25000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.50000000 1.0
U U6 1 0.50000000 0.50000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46727000 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03273000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96727000 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53273000 0.75000000 1.0
S S12 1 0.00000000 0.37759900 0.06286200 1.0
S S13 1 0.50000000 0.12240100 0.93713800 1.0
S S14 1 0.50000000 0.12240100 0.56286200 1.0
S S15 1 0.00000000 0.06139500 0.25000000 1.0
S S16 1 0.50000000 0.43860500 0.75000000 1.0
S S17 1 0.00000000 0.37759900 0.43713800 1.0
S S18 1 0.50000000 0.87759900 0.06286200 1.0
S S19 1 0.00000000 0.62240100 0.93713800 1.0
S S20 1 0.00000000 0.62240100 0.56286200 1.0
S S21 1 0.50000000 0.56139500 0.25000000 1.0
S S22 1 0.00000000 0.93860500 0.75000000 1.0
S S23 1 0.50000000 0.87759900 0.43713800 1.0
| [
[
1.4966217866758248e-16,
3.6307813976455523,
7.721781
],
[
1.9809789997787193,
3.443455601897649,
2.5739270000000007
],
[
0,
0,
5.147854
],
[
0,
0,
0
],
[
1.2927172028089243e-16,
6.611157445553103,
2.5739270000000007
],
[
1.9809789... | [
[
3.9619579995574385,
0,
1.1223313578670122e-15
],
[
-1.980978999778719,
7.074236999543202,
4.49835236697e-16
],
[
0,
0,
10.295708
]
] | [
19,
19,
92,
92,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.461766 | 0 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"U"
] |
mp-867193 | mp-867193 | Sr2BiAu | # generated using pymatgen
data_Sr2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67217725
_cell_length_b 5.67217725
_cell_length_c 5.67217725
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2BiAu
_chemical_formula_sum 'Sr2 Bi1 Au1'
_cell_volume 129.04298008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02167000
_cell_length_b 8.02167000
_cell_length_c 8.02167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2BiAu
_chemical_formula_sum 'Sr8 Bi4 Au4'
_cell_volume 516.17191937
_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 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.912249593268158,
3.473484998280773,
8.508265875000001
],
[
1.6374165310893873,
1.1578283327602563,
2.836088625000001
],
[
0,
0,
0
],
[
3.2748330621787733,
2.315656665520515,
5.672177250000001
]
] | [
[
4.912249593268157,
0,
2.836088625
],
[
1.6374165310893856,
4.6313133310410315,
2.8360886250000004
],
[
0,
0,
5.67217725
]
] | [
38,
38,
83,
79
] | [
1,
1,
1
] | -0.851088 | 0.4476 | 0 | 225 | 225 | [
"Sr",
"Bi",
"Au"
] |
mp-755309 | mp-755309 | Li3NbS4 | # generated using pymatgen
data_Li3NbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10508600
_cell_length_b 6.10508600
_cell_length_c 6.10508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3NbS4
_chemical_formula_sum 'Li3 Nb1 S4'
_cell_volume 227.54922368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.21637500 0.21637500 0.21637500 1
S S5 1 0.21637500 0.78362500 0.78362500 1
S S6 1 0.78362500 0.21637500 0.78362500 1
S S7 1 0.78362500 0.78362500 0.21637500 1
| # generated using pymatgen
data_Li3NbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10508600
_cell_length_b 6.10508600
_cell_length_c 6.10508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3NbS4
_chemical_formula_sum 'Li3 Nb1 S4'
_cell_volume 227.54922368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.21637500 0.21637500 0.21637500 1.0
S S5 1 0.21637500 0.78362500 0.78362500 1.0
S S6 1 0.78362500 0.21637500 0.78362500 1.0
S S7 1 0.78362500 0.78362500 0.21637500 1.0
| [
[
0,
0,
3.052543
],
[
-1.8691435071048296e-16,
3.052543,
1.8691435071048296e-16
],
[
3.052543,
0,
1.8691435071048296e-16
],
[
0,
0,
0
],
[
1.32098798325,
1.32098798325,
1.3209879832500002
],
[
1.3209879832499998,
4.78409801675,
... | [
[
6.105086,
0,
3.738287014209659e-16
],
[
-3.738287014209659e-16,
6.105086,
3.738287014209659e-16
],
[
0,
0,
6.105086
]
] | [
3,
3,
3,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.390694 | 2.77 | 0.010209 | 215 | 215 | [
"Li",
"Nb",
"S"
] |
mp-2415 | mp-2415 | DyTl3 | # generated using pymatgen
data_DyTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77829200
_cell_length_b 4.77829200
_cell_length_c 4.77829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTl3
_chemical_formula_sum 'Dy1 Tl3'
_cell_volume 109.09831863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_DyTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77829200
_cell_length_b 4.77829200
_cell_length_c 4.77829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTl3
_chemical_formula_sum 'Dy1 Tl3'
_cell_volume 109.09831863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.4629300007978513e-16,
2.389146,
2.389146
],
[
2.389146,
2.389146,
2.9258600015957026e-16
],
[
2.389146,
0,
2.389146
]
] | [
[
4.778292,
0,
2.9258600015957026e-16
],
[
-2.9258600015957026e-16,
4.778292,
2.9258600015957026e-16
],
[
0,
0,
4.778292
]
] | [
66,
81,
81,
81
] | [
1,
1,
1
] | -0.233354 | 0 | 0 | 221 | 221 | [
"Dy",
"Tl"
] |
mp-864794 | mp-864794 | ZnAg3 | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10049600
_cell_length_b 4.10049600
_cell_length_c 4.10049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn1 Ag3'
_cell_volume 68.94601631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10049600
_cell_length_b 4.10049600
_cell_length_c 4.10049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn1 Ag3'
_cell_volume 68.94601631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
-1.2554148253291312e-16,
2.050248,
2.050248
],
[
2.050248,
0,
2.050248
],
[
2.050248,
2.050248,
2.5108296506582624e-16
]
] | [
[
4.100496,
0,
2.5108296506582624e-16
],
[
-2.5108296506582624e-16,
4.100496,
2.5108296506582624e-16
],
[
0,
0,
4.100496
]
] | [
30,
47,
47,
47
] | [
1,
1,
1
] | -0.02834 | 0 | 0 | 221 | 221 | [
"Zn",
"Ag"
] |
mp-862485 | mp-862485 | GaCuRh2 | # generated using pymatgen
data_GaCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25107223
_cell_length_b 4.25107223
_cell_length_c 4.25107223
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuRh2
_chemical_formula_sum 'Ga1 Cu1 Rh2'
_cell_volume 54.32258824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GaCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01192400
_cell_length_b 6.01192400
_cell_length_c 6.01192400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuRh2
_chemical_formula_sum 'Ga4 Cu4 Rh8'
_cell_volume 217.29035322
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.4543576963350424,
1.7354929705359021,
4.25107223
],
[
3.681536544502564,
2.6032394558038527,
6.376608344999999
],
[
1.2271788481675212,
0.8677464852679511,
2.1255361149999996
]
] | [
[
3.6815365445025643,
0,
2.1255361149999996
],
[
1.2271788481675203,
3.470985941071803,
2.125536115
],
[
0,
0,
4.251072229999999
]
] | [
31,
29,
45,
45
] | [
1,
1,
1
] | -0.373037 | 0 | 0 | 225 | 225 | [
"Cu",
"Ga",
"Rh"
] |
mp-20048 | mp-20048 | U(Ni2P)2 | # generated using pymatgen
data_U(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02046000
_cell_length_b 7.02046000
_cell_length_c 3.65827400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Ni2P)2
_chemical_formula_sum 'U2 Ni8 P4'
_cell_volume 180.30483340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
U U1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.59017000 0.16072200 0.50000000 1
Ni Ni3 1 0.40983000 0.83927800 0.50000000 1
Ni Ni4 1 0.16072200 0.59017000 0.50000000 1
Ni Ni5 1 0.83927800 0.40983000 0.50000000 1
Ni Ni6 1 0.09017000 0.33927800 0.00000000 1
Ni Ni7 1 0.90983000 0.66072200 0.00000000 1
Ni Ni8 1 0.66072200 0.90983000 0.00000000 1
Ni Ni9 1 0.33927800 0.09017000 0.00000000 1
P P10 1 0.21808300 0.78191700 0.00000000 1
P P11 1 0.28191700 0.28191700 0.50000000 1
P P12 1 0.71808300 0.71808300 0.50000000 1
P P13 1 0.78191700 0.21808300 0.00000000 1
| # generated using pymatgen
data_U(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02046000
_cell_length_b 7.02046000
_cell_length_c 3.65827400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Ni2P)2
_chemical_formula_sum 'U2 Ni8 P4'
_cell_volume 180.30483340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.16072200 0.59017000 0.50000000 1.0
Ni Ni3 1 0.83927800 0.40983000 0.50000000 1.0
Ni Ni4 1 0.59017000 0.16072200 0.50000000 1.0
Ni Ni5 1 0.40983000 0.83927800 0.50000000 1.0
Ni Ni6 1 0.33927800 0.09017000 0.00000000 1.0
Ni Ni7 1 0.66072200 0.90983000 0.00000000 1.0
Ni Ni8 1 0.90983000 0.66072200 0.00000000 1.0
Ni Ni9 1 0.09017000 0.33927800 0.00000000 1.0
P P10 1 0.78191700 0.21808300 0.00000000 1.0
P P11 1 0.28191700 0.28191700 0.50000000 1.0
P P12 1 0.71808300 0.71808300 0.50000000 1.0
P P13 1 0.21808300 0.78191700 0.00000000 1.0
| [
[
-2.1493959668855065e-16,
3.51023,
3.51023
],
[
1.829137,
0,
1.120023386125996e-16
],
[
1.8291369999999998,
4.1432648782,
1.1283423721200003
],
[
1.8291369999999998,
2.8771951218000003,
5.892117627879999
],
[
1.829137,
1.12834237212,
4.143... | [
[
3.658274,
0,
2.240046772251992e-16
],
[
-4.2987919337710135e-16,
7.02046,
4.2987919337710135e-16
],
[
0,
0,
7.02046
]
] | [
92,
92,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.678558 | 0 | 0 | 136 | 136 | [
"Ni",
"P",
"U"
] |
mp-28011 | mp-28011 | Tl2Sn2S3 | # generated using pymatgen
data_Tl2Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32711930
_cell_length_b 8.32711930
_cell_length_c 7.19098170
_cell_angle_alpha 76.16573650
_cell_angle_beta 76.16573650
_cell_angle_gamma 59.85931656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Sn2S3
_chemical_formula_sum 'Tl4 Sn4 S6'
_cell_volume 414.47399470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23663100 0.00825300 0.47651200 1
Tl Tl1 1 0.99174700 0.76336900 0.02348800 1
Tl Tl2 1 0.76336900 0.99174700 0.52348800 1
Tl Tl3 1 0.00825300 0.23663100 0.97651200 1
Sn Sn4 1 0.74130700 0.49771700 0.53974600 1
Sn Sn5 1 0.50228300 0.25869300 0.96025400 1
Sn Sn6 1 0.25869300 0.50228300 0.46025400 1
Sn Sn7 1 0.49771700 0.74130700 0.03974600 1
S S8 1 0.64434800 0.80919900 0.31117000 1
S S9 1 0.19080100 0.35565200 0.18883000 1
S S10 1 0.35565200 0.19080100 0.68883000 1
S S11 1 0.80919900 0.64434800 0.81117000 1
S S12 1 0.58925100 0.41074900 0.25000000 1
S S13 1 0.41074900 0.58925100 0.75000000 1
| # generated using pymatgen
data_Tl2Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43320600
_cell_length_b 8.30940600
_cell_length_c 7.19098170
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.01624523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Sn2S3
_chemical_formula_sum 'Tl8 Sn8 S12'
_cell_volume 828.94798833
_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 0.37755800 0.38581100 0.47651200 1.0
Tl Tl1 1 0.12244200 0.88581100 0.02348800 1.0
Tl Tl2 1 0.12244200 0.11418900 0.52348800 1.0
Tl Tl3 1 0.37755800 0.61418900 0.97651200 1.0
Tl Tl4 1 0.87755800 0.88581100 0.47651200 1.0
Tl Tl5 1 0.62244200 0.38581100 0.02348800 1.0
Tl Tl6 1 0.62244200 0.61418900 0.52348800 1.0
Tl Tl7 1 0.87755800 0.11418900 0.97651200 1.0
Sn Sn8 1 0.38048800 0.87820500 0.53974600 1.0
Sn Sn9 1 0.11951200 0.37820500 0.96025400 1.0
Sn Sn10 1 0.11951200 0.62179500 0.46025400 1.0
Sn Sn11 1 0.38048800 0.12179500 0.03974600 1.0
Sn Sn12 1 0.88048800 0.37820500 0.53974600 1.0
Sn Sn13 1 0.61951200 0.87820500 0.96025400 1.0
Sn Sn14 1 0.61951200 0.12179500 0.46025400 1.0
Sn Sn15 1 0.88048800 0.62179500 0.03974600 1.0
S S16 1 0.27322650 0.08242550 0.31117000 1.0
S S17 1 0.22677350 0.58242550 0.18883000 1.0
S S18 1 0.22677350 0.41757450 0.68883000 1.0
S S19 1 0.27322650 0.91757450 0.81117000 1.0
S S20 1 0.00000000 0.41074900 0.25000000 1.0
S S21 1 0.00000000 0.58925100 0.75000000 1.0
S S22 1 0.77322650 0.58242550 0.31117000 1.0
S S23 1 0.72677350 0.08242550 0.18883000 1.0
S S24 1 0.72677350 0.91757450 0.68883000 1.0
S S25 1 0.77322650 0.41757450 0.81117000 1.0
S S26 1 0.50000000 0.91074900 0.25000000 1.0
S S27 1 0.50000000 0.08925100 0.75000000 1.0
| [
[
3.6467671846763725,
0.05883161230979541,
1.1048428619031911
],
[
6.03901699399989,
5.441685333492815,
1.4440372870094036
],
[
2.314663243830648,
7.069680723785613,
1.3569456752595492
],
[
-0.07758656549286759,
1.6868270026025929,
1.0177512501533388
],
... | [
[
6.982381824507079,
0,
-1.7194655758485218
],
[
-1.0209513960000571,
7.128512336095409,
-4.145865186988735
],
[
0,
0,
8.3271193
]
] | [
81,
81,
81,
81,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.62046 | 0.8482 | 0 | 15 | 15 | [
"S",
"Sn",
"Tl"
] |
mp-1103591 | mp-1103591 | BaTmFe4O7 | # generated using pymatgen
data_BaTmFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39527682
_cell_length_b 6.39527682
_cell_length_c 6.39527682
_cell_angle_alpha 119.07506468
_cell_angle_beta 119.07506468
_cell_angle_gamma 91.60964264
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTmFe4O7
_chemical_formula_sum 'Ba1 Tm1 Fe4 O7'
_cell_volume 187.45938108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62248300 0.40607600 0.26424800 1
Fe Fe3 1 0.14182800 0.35823500 0.73575200 1
Fe Fe4 1 0.59392400 0.85817200 0.21640700 1
Fe Fe5 1 0.64176500 0.37751700 0.78359300 1
O O6 1 0.22296900 0.73965400 0.92355600 1
O O7 1 0.81609700 0.29941200 0.07644400 1
O O8 1 0.26034600 0.18390300 0.48331500 1
O O9 1 0.70058800 0.77703100 0.51668500 1
O O10 1 0.74840500 0.74840500 0.00000000 1
O O11 1 0.25159500 0.25159500 0.00000000 1
O O12 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_BaTmFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48447600
_cell_length_b 6.48447600
_cell_length_c 8.91635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTmFe4O7
_chemical_formula_sum 'Ba2 Tm2 Fe8 O14'
_cell_volume 374.91876256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.02392050 0.24032750 0.38215550 1.0
Fe Fe5 1 0.47607950 0.25967250 0.88215550 1.0
Fe Fe6 1 0.24032750 0.97607950 0.61784450 1.0
Fe Fe7 1 0.25967250 0.52392050 0.11784450 1.0
Fe Fe8 1 0.52392050 0.74032750 0.88215550 1.0
Fe Fe9 1 0.97607950 0.75967250 0.38215550 1.0
Fe Fe10 1 0.74032750 0.47607950 0.11784450 1.0
Fe Fe11 1 0.75967250 0.02392050 0.61784450 1.0
O O12 1 0.72012050 0.20343550 0.01953350 1.0
O O13 1 0.77987950 0.29656450 0.51953350 1.0
O O14 1 0.20343550 0.27987950 0.98046650 1.0
O O15 1 0.29656450 0.22012050 0.48046650 1.0
O O16 1 0.00000000 0.00000000 0.74840500 1.0
O O17 1 0.00000000 0.00000000 0.25159500 1.0
O O18 1 0.00000000 0.50000000 0.25000000 1.0
O O19 1 0.22012050 0.70343550 0.51953350 1.0
O O20 1 0.27987950 0.79656450 0.01953350 1.0
O O21 1 0.70343550 0.77987950 0.48046650 1.0
O O22 1 0.79656450 0.72012050 0.98046650 1.0
O O23 1 0.50000000 0.50000000 0.24840500 1.0
O O24 1 0.50000000 0.50000000 0.75159500 1.0
O O25 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
1.8807326127046715,
1.311067682555341,
3.1976384099071886
],
[
0,
0,
0
],
[
3.593893233709864,
0.7437844291258355,
-0.021049039492290585
],
[
-0.7986977906407492,
3.264469376960385,
1.6639095660054164
],
[
2.0336214379046185,
3.36558940518051... | [
[
5.5893683061366435,
0,
-3.107817167648856
],
[
-3.6558061614546005,
5.244270730221363,
-0.17964248507353456
],
[
0,
0,
6.39527682
]
] | [
56,
69,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.19318 | 0 | 0.073586 | 82 | 82 | [
"Ba",
"Fe",
"O",
"Tm"
] |
mp-1245558 | mp-1245558 | NaMnN | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03573900
_cell_length_b 3.03739862
_cell_length_c 10.25170600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98193787
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnN
_chemical_formula_sum 'Na2 Mn2 N2'
_cell_volume 81.87890236
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66725800 0.33451500 0.75938300 1
Na Na1 1 0.33274200 0.66548500 0.25938300 1
Mn Mn2 1 0.99984300 0.99968500 0.51361100 1
Mn Mn3 1 0.00015700 0.00031500 0.01361100 1
N N4 1 0.33330200 0.66660300 0.57164600 1
N N5 1 0.66669800 0.33339700 0.07164600 1
| # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03656881
_cell_length_b 3.03656881
_cell_length_c 10.25170600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnN
_chemical_formula_sum 'Na2 Mn2 N2'
_cell_volume 81.86401268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75938300 1.0
Na Na1 1 0.33333333 0.66666667 0.25938300 1.0
Mn Mn2 1 0.00000000 0.00000000 0.51361100 1.0
Mn Mn3 1 0.00000000 0.00000000 0.01361100 1.0
N N4 1 0.33333333 0.66666667 0.57164600 1.0
N N5 1 0.66666667 0.33333333 0.07164600 1.0
| [
[
1.5178708514840547,
0.8800898962808993,
7.784971257398001
],
[
-0.0000018488771327407935,
1.7508530996412546,
2.659118257398
],
[
1.5178705206331007,
2.6301142488784386,
5.265388970366001
],
[
-0.0000015180261788197161,
0.0008287470437154785,
0.139535970... | [
[
3.035739,
0,
1.8588540246983935e-16
],
[
-1.5178699973930783,
2.6309429959221537,
1.8598702488587935e-16
],
[
0,
0,
10.251706
]
] | [
11,
11,
25,
25,
7,
7
] | [
1,
1,
1
] | -0.240146 | 0 | 0.078638 | 186 | 186 | [
"Mn",
"N",
"Na"
] |
mp-867804 | mp-867804 | ScPaRu2 | # generated using pymatgen
data_ScPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72537400
_cell_length_b 4.72537400
_cell_length_c 4.72537400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaRu2
_chemical_formula_sum 'Sc1 Pa1 Ru2'
_cell_volume 74.60940296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ScPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68268800
_cell_length_b 6.68268800
_cell_length_c 6.68268800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaRu2
_chemical_formula_sum 'Sc4 Pa4 Ru8'
_cell_volume 298.43761159
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa4 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.7281959509216587,
1.9291258573023868,
4.725374
],
[
4.092293926382488,
2.893688785953579,
7.088061
],
[
1.3640979754608291,
0.964562928651193,
2.362687
]
] | [
[
4.092293926382489,
0,
2.3626869999999998
],
[
1.3640979754608282,
3.858251714604772,
2.362687
],
[
0,
0,
4.7253739999999995
]
] | [
21,
91,
44,
44
] | [
1,
1,
1
] | -0.530379 | 0 | 0 | 225 | 225 | [
"Pa",
"Ru",
"Sc"
] |
mp-1112016 | mp-1112016 | K2ScInI6 | # generated using pymatgen
data_K2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77140082
_cell_length_b 8.77140082
_cell_length_c 8.77140082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScInI6
_chemical_formula_sum 'K2 Sc1 In1 I6'
_cell_volume 477.19059261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.76661600 0.23338400 0.23338400 1
I I5 1 0.23338400 0.23338400 0.76661600 1
I I6 1 0.23338400 0.76661600 0.76661600 1
I I7 1 0.23338400 0.76661600 0.23338400 1
I I8 1 0.76661600 0.23338400 0.76661600 1
I I9 1 0.76661600 0.76661600 0.23338400 1
| # generated using pymatgen
data_K2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40463400
_cell_length_b 12.40463400
_cell_length_c 12.40463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScInI6
_chemical_formula_sum 'K8 Sc4 In4 I24'
_cell_volume 1908.76237075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.23338400 0.00000000 1.0
I I17 1 0.73338400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76661600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73338400 1.0
I I20 1 0.00000000 0.50000000 0.26661600 1.0
I I21 1 0.76661600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73338400 0.50000000 1.0
I I23 1 0.73338400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26661600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23338400 1.0
I I26 1 0.00000000 0.00000000 0.76661600 1.0
I I27 1 0.76661600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23338400 0.50000000 1.0
I I29 1 0.23338400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76661600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23338400 1.0
I I32 1 0.50000000 0.50000000 0.76661600 1.0
I I33 1 0.26661600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73338400 0.00000000 1.0
I I35 1 0.23338400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26661600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73338400 1.0
I I38 1 0.50000000 0.00000000 0.26661600 1.0
I I39 1 0.26661600 0.50000000 0.00000000 1.0
| [
[
2.5320853122985527,
1.7904546948691622,
4.385700409999999
],
[
7.596255936895658,
5.371364084607489,
13.157101229999999
],
[
0,
0,
0
],
[
5.064170624597106,
3.580909389738327,
8.771400819999998
],
[
3.713981709349525,
5.490364865447273,
6... | [
[
7.596255936895657,
0,
4.385700409999999
],
[
2.5320853122985545,
7.161818779476652,
4.385700409999999
],
[
0,
0,
8.77140082
]
] | [
19,
19,
21,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.346045 | 2.04 | 0.046751 | 225 | 225 | [
"I",
"In",
"K",
"Sc"
] |
mp-1224900 | mp-1224900 | GaAsRh4 | # generated using pymatgen
data_GaAsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08342900
_cell_length_b 5.55027200
_cell_length_c 7.68790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsRh4
_chemical_formula_sum 'Ga2 As2 Rh8'
_cell_volume 174.23981318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.71553500 0.63758000 1
Ga Ga1 1 0.00000000 0.21553500 0.36242000 1
As As2 1 0.50000000 0.29379500 0.84478600 1
As As3 1 0.50000000 0.79379500 0.15521400 1
Rh Rh4 1 0.50000000 0.46272900 0.54094400 1
Rh Rh5 1 0.50000000 0.96272900 0.45905600 1
Rh Rh6 1 0.00000000 0.52263000 0.94812700 1
Rh Rh7 1 0.00000000 0.02263000 0.05187300 1
Rh Rh8 1 0.50000000 0.34318500 0.17048300 1
Rh Rh9 1 0.50000000 0.84318500 0.82951700 1
Rh Rh10 1 0.00000000 0.66212600 0.31052800 1
Rh Rh11 1 0.00000000 0.16212600 0.68947200 1
| # generated using pymatgen
data_GaAsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08342900
_cell_length_b 5.55027200
_cell_length_c 7.68790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsRh4
_chemical_formula_sum 'Ga2 As2 Rh8'
_cell_volume 174.23981318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.71553500 0.36242000 1.0
Ga Ga1 1 0.00000000 0.21553500 0.63758000 1.0
As As2 1 0.50000000 0.29379500 0.15521400 1.0
As As3 1 0.50000000 0.79379500 0.84478600 1.0
Rh Rh4 1 0.50000000 0.46272900 0.45905600 1.0
Rh Rh5 1 0.50000000 0.96272900 0.54094400 1.0
Rh Rh6 1 0.00000000 0.52263000 0.05187300 1.0
Rh Rh7 1 0.00000000 0.02263000 0.94812700 1.0
Rh Rh8 1 0.50000000 0.34318500 0.82951700 1.0
Rh Rh9 1 0.50000000 0.84318500 0.17048300 1.0
Rh Rh10 1 0.00000000 0.66212600 0.68947200 1.0
Rh Rh11 1 0.00000000 0.16212600 0.31052800 1.0
| [
[
-2.4317896453724766e-16,
3.97141387552,
4.90165574506
],
[
-7.325089355731819e-17,
1.1962778755199999,
2.7862512549400003
],
[
2.0417145,
1.6306421622399998,
6.494636202902001
],
[
2.0417144999999994,
4.40577816224,
1.1932707970980003
],
[
2.0417... | [
[
4.083429,
0,
2.5003791271977384e-16
],
[
-3.398561419598589e-16,
5.550272,
3.398561419598589e-16
],
[
0,
0,
7.687907
]
] | [
31,
31,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.414966 | 0 | 0.043962 | 26 | 26 | [
"As",
"Ga",
"Rh"
] |
mp-1223428 | mp-1223428 | LaCeNi10 | # generated using pymatgen
data_LaCeNi10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96955900
_cell_length_b 4.91602700
_cell_length_c 8.51295200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeNi10
_chemical_formula_sum 'La1 Ce1 Ni10'
_cell_volume 166.12565466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1
Ni Ni2 1 0.00000000 0.50000000 0.32573000 1
Ni Ni3 1 0.00000000 0.00000000 0.83917200 1
Ni Ni4 1 0.00000000 0.00000000 0.16082800 1
Ni Ni5 1 0.00000000 0.50000000 0.67427000 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
Ni Ni8 1 0.50000000 0.74720900 0.24500800 1
Ni Ni9 1 0.50000000 0.25279100 0.75499200 1
Ni Ni10 1 0.50000000 0.25279100 0.24500800 1
Ni Ni11 1 0.50000000 0.74720900 0.75499200 1
| # generated using pymatgen
data_LaCeNi10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96955900
_cell_length_b 4.91602700
_cell_length_c 8.51295200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeNi10
_chemical_formula_sum 'La1 Ce1 Ni10'
_cell_volume 166.12565466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.32573000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.83917200 1.0
Ni Ni4 1 0.00000000 0.00000000 0.16082800 1.0
Ni Ni5 1 0.00000000 0.50000000 0.67427000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.74720900 0.24500800 1.0
Ni Ni9 1 0.50000000 0.25279100 0.75499200 1.0
Ni Ni10 1 0.50000000 0.25279100 0.24500800 1.0
Ni Ni11 1 0.50000000 0.74720900 0.75499200 1.0
| [
[
0,
0,
4.256476
],
[
-1.5050991825179913e-16,
2.4580135,
1.5050991825179913e-16
],
[
-1.5050991825179913e-16,
2.4580135,
2.7729238549600006
],
[
0,
0,
7.143830955744001
],
[
0,
0,
1.369121044256
],
[
-1.5050991825179913e-16,
2.... | [
[
3.969559,
0,
2.430653861688284e-16
],
[
-3.0101983650359826e-16,
4.916027,
3.0101983650359826e-16
],
[
0,
0,
8.512952
]
] | [
57,
58,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.314358 | 0 | 0 | 47 | 47 | [
"Ce",
"La",
"Ni"
] |
mp-1221780 | mp-1221780 | Mn3FeAs4 | # generated using pymatgen
data_Mn3FeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47291000
_cell_length_b 5.42667600
_cell_length_c 6.02084004
_cell_angle_alpha 89.81309113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeAs4
_chemical_formula_sum 'Mn3 Fe1 As4'
_cell_volume 113.47029909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00778400 0.80574800 1
Mn Mn1 1 0.50000000 0.49786800 0.30282600 1
Mn Mn2 1 0.50000000 0.99854500 0.19346400 1
Fe Fe3 1 0.00000000 0.50205800 0.69530700 1
As As4 1 0.00000000 0.69706300 0.07782200 1
As As5 1 0.00000000 0.19571200 0.42203000 1
As As6 1 0.50000000 0.30922600 0.91170300 1
As As7 1 0.50000000 0.79174400 0.59110200 1
| # generated using pymatgen
data_Mn3FeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42667600
_cell_length_b 3.47291000
_cell_length_c 6.02084004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18690887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeAs4
_chemical_formula_sum 'Mn3 Fe1 As4'
_cell_volume 113.47029916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99221600 0.00000000 0.80574800 1.0
Mn Mn1 1 0.50213200 0.50000000 0.30282600 1.0
Mn Mn2 1 0.00145500 0.50000000 0.19346400 1.0
Fe Fe3 1 0.49794200 0.00000000 0.69530700 1.0
As As4 1 0.30293700 0.00000000 0.07782200 1.0
As As5 1 0.80428800 0.00000000 0.42203000 1.0
As As6 1 0.69077400 0.50000000 0.91170300 1.0
As As7 1 0.20825600 0.50000000 0.59110200 1.0
| [
[
-2.586516571674941e-18,
0.04224102122302977,
4.851417618649852
],
[
1.7364549999999999,
2.7017539509593247,
1.8320805319058375
],
[
1.7364549999999999,
5.418751353693508,
1.1824927763906283
],
[
-1.6682699601001766e-16,
2.7244916024141674,
4.195220026110... | [
[
3.47291,
0,
2.1265440576134172e-16
],
[
-3.3228630160263887e-16,
5.426647125260762,
0.01770273637349151
],
[
0,
0,
6.02084004
]
] | [
25,
25,
25,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.248035 | 0 | 0.007883 | 6 | 6 | [
"As",
"Fe",
"Mn"
] |
mp-1227346 | mp-1227346 | Ca2CuAg | # generated using pymatgen
data_Ca2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95423824
_cell_length_b 5.95423824
_cell_length_c 4.53527800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.69820624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuAg
_chemical_formula_sum 'Ca2 Cu1 Ag1'
_cell_volume 104.00051970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14132400 0.85867600 0.00000000 1
Ca Ca1 1 0.85818900 0.14181100 0.50000000 1
Cu Cu2 1 0.56876700 0.43123300 0.50000000 1
Ag Ag3 1 0.43172000 0.56828000 0.00000000 1
| # generated using pymatgen
data_Ca2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10239600
_cell_length_b 11.17954199
_cell_length_c 4.53527800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuAg
_chemical_formula_sum 'Ca4 Cu2 Ag2'
_cell_volume 208.00103912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85867600 0.00000000 1.0
Ca Ca1 1 0.50000000 0.64181100 0.50000000 1.0
Ca Ca2 1 0.50000000 0.35867600 0.00000000 1.0
Ca Ca3 1 0.00000000 0.14181100 0.50000000 1.0
Cu Cu4 1 0.50000000 0.93123300 0.50000000 1.0
Cu Cu5 1 0.00000000 0.43123300 0.50000000 1.0
Ag Ag6 1 0.00000000 0.56828000 0.00000000 1.0
Ag Ag7 1 0.50000000 0.06828000 0.00000000 1.0
| [
[
0.5442786628823167,
4.535278,
1.4832274044653493
],
[
3.3051283675830865,
2.267639,
3.052649783341498
],
[
2.190482453451547,
2.267639,
0.01510030940097565
],
[
1.6626757262712182,
4.535278,
4.530999229117352
]
] | [
[
3.851282605094083,
0,
-1.4132498768374133
],
[
7.293283274380156e-16,
4.535278,
2.7770568429717046e-16
],
[
0,
0,
5.9542382400000005
]
] | [
20,
20,
29,
47
] | [
1,
1,
1
] | -0.224761 | 0 | 0.015689 | 38 | 38 | [
"Ag",
"Ca",
"Cu"
] |
mp-7066 | mp-7066 | ScNiGe | # generated using pymatgen
data_ScNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08977800
_cell_length_b 6.47687400
_cell_length_c 7.08698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNiGe
_chemical_formula_sum 'Sc4 Ni4 Ge4'
_cell_volume 187.72695472
_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 0.25000000 0.99514000 0.29293200 1
Sc Sc1 1 0.25000000 0.49514000 0.20706800 1
Sc Sc2 1 0.75000000 0.00486000 0.70706800 1
Sc Sc3 1 0.75000000 0.50486000 0.79293200 1
Ni Ni4 1 0.25000000 0.18688900 0.92172800 1
Ni Ni5 1 0.25000000 0.68688900 0.57827200 1
Ni Ni6 1 0.75000000 0.81311100 0.07827200 1
Ni Ni7 1 0.75000000 0.31311100 0.42172800 1
Ge Ge8 1 0.25000000 0.29401300 0.59394800 1
Ge Ge9 1 0.25000000 0.79401300 0.90605200 1
Ge Ge10 1 0.75000000 0.70598700 0.40605200 1
Ge Ge11 1 0.75000000 0.20598700 0.09394800 1
| # generated using pymatgen
data_ScNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08977800
_cell_length_b 6.47687400
_cell_length_c 7.08698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNiGe
_chemical_formula_sum 'Sc4 Ni4 Ge4'
_cell_volume 187.72695472
_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 0.25000000 0.99514000 0.70706800 1.0
Sc Sc1 1 0.25000000 0.49514000 0.79293200 1.0
Sc Sc2 1 0.75000000 0.00486000 0.29293200 1.0
Sc Sc3 1 0.75000000 0.50486000 0.20706800 1.0
Ni Ni4 1 0.25000000 0.18688900 0.07827200 1.0
Ni Ni5 1 0.25000000 0.68688900 0.42172800 1.0
Ni Ni6 1 0.75000000 0.81311100 0.92172800 1.0
Ni Ni7 1 0.75000000 0.31311100 0.57827200 1.0
Ge Ge8 1 0.25000000 0.29401300 0.40605200 1.0
Ge Ge9 1 0.25000000 0.79401300 0.09394800 1.0
Ge Ge10 1 0.75000000 0.70598700 0.59394800 1.0
Ge Ge11 1 0.75000000 0.20598700 0.90605200 1.0
| [
[
1.0224444999999995,
6.44539639236,
2.076004397088001
],
[
1.0224444999999998,
3.20695939236,
1.4674876029120003
],
[
3.0673335,
0.031477607639999995,
5.010979602912
],
[
3.0673335,
3.2699146076399996,
5.6194963970880005
],
[
1.0224445,
1.2104... | [
[
4.089778,
0,
2.504266768461632e-16
],
[
-3.9659415062903566e-16,
6.476874,
3.9659415062903566e-16
],
[
0,
0,
7.086984
]
] | [
21,
21,
21,
21,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.817657 | 0 | 0 | 62 | 62 | [
"Sc",
"Ni",
"Ge"
] |
mp-398 | mp-398 | ErGa3 | # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25504900
_cell_length_b 4.25504900
_cell_length_c 4.25504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3
_chemical_formula_sum 'Er1 Ga3'
_cell_volume 77.03954284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25504900
_cell_length_b 4.25504900
_cell_length_c 4.25504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3
_chemical_formula_sum 'Er1 Ga3'
_cell_volume 77.03954284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1275245,
2.1275245,
2.605466069032573e-16
],
[
2.1275245,
0,
2.1275245
],
[
-1.3027330345162864e-16,
2.1275245,
2.1275245
]
] | [
[
4.255049,
0,
2.605466069032573e-16
],
[
-2.605466069032573e-16,
4.255049,
2.605466069032573e-16
],
[
0,
0,
4.255049
]
] | [
68,
31,
31,
31
] | [
1,
1,
1
] | -0.526656 | 0 | 0 | 221 | 221 | [
"Er",
"Ga"
] |
mp-1102564 | mp-1102564 | Sc2Fe3Si | # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98824307
_cell_length_b 4.98824307
_cell_length_c 7.92026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96733129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Fe3Si
_chemical_formula_sum 'Sc4 Fe6 Si2'
_cell_volume 170.72938183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66670200 0.33329800 0.06246200 1
Sc Sc1 1 0.33329800 0.66670200 0.93753800 1
Sc Sc2 1 0.33329800 0.66670200 0.56246200 1
Sc Sc3 1 0.66670200 0.33329800 0.43753800 1
Fe Fe4 1 0.82896500 0.65786000 0.75000000 1
Fe Fe5 1 0.82894200 0.17105800 0.75000000 1
Fe Fe6 1 0.34214000 0.17103500 0.75000000 1
Fe Fe7 1 0.17103500 0.34214000 0.25000000 1
Fe Fe8 1 0.17105800 0.82894200 0.25000000 1
Fe Fe9 1 0.65786000 0.82896500 0.25000000 1
Si Si10 1 0.00000000 0.00000000 0.50000000 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98824307
_cell_length_b 4.98824307
_cell_length_c 7.92026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Fe3Si
_chemical_formula_sum 'Sc4 Fe6 Si2'
_cell_volume 170.67322528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.06246200 1.0
Sc Sc1 1 0.33333333 0.66666667 0.93753800 1.0
Sc Sc2 1 0.33333333 0.66666667 0.56246200 1.0
Sc Sc3 1 0.66666667 0.33333333 0.43753800 1.0
Fe Fe4 1 0.82893000 0.65786000 0.75000000 1.0
Fe Fe5 1 0.82893000 0.17107000 0.75000000 1.0
Fe Fe6 1 0.34214000 0.17107000 0.75000000 1.0
Fe Fe7 1 0.17107000 0.34214000 0.25000000 1.0
Fe Fe8 1 0.17107000 0.82893000 0.25000000 1.0
Fe Fe9 1 0.65786000 0.82893000 0.25000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
0.001466106582732255,
2.880911070801022,
7.425546594956001
],
[
2.495030752501541,
1.4403028471137587,
0.4947154050439996
],
[
2.495030752501541,
1.4403028471137587,
3.4654155949559993
],
[
0.001466106582732255,
2.880911070801022,
4.454846405044001
],
... | [
[
4.988243070000001,
0,
3.054417954522234e-16
],
[
-2.491657998243192,
4.321366606201534,
3.0544179545222335e-16
],
[
0,
0,
7.920262
]
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.497349 | 0 | 0 | 194 | 194 | [
"Fe",
"Sc",
"Si"
] |
mp-20469 | mp-20469 | YbIn3 | # generated using pymatgen
data_YbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68717600
_cell_length_b 4.68717600
_cell_length_c 4.68717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn3
_chemical_formula_sum 'Yb1 In3'
_cell_volume 102.97547023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_YbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68717600
_cell_length_b 4.68717600
_cell_length_c 4.68717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn3
_chemical_formula_sum 'Yb1 In3'
_cell_volume 102.97547023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.343588,
0,
2.343588
],
[
-1.4350337713600735e-16,
2.343588,
2.343588
],
[
2.343588,
2.343588,
2.870067542720147e-16
]
] | [
[
4.687176,
0,
2.870067542720147e-16
],
[
-2.870067542720147e-16,
4.687176,
2.870067542720147e-16
],
[
0,
0,
4.687176
]
] | [
70,
49,
49,
49
] | [
1,
1,
1
] | -0.346119 | 0 | 0 | 221 | 221 | [
"Yb",
"In"
] |
mp-975341 | mp-975341 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33239942
_cell_length_b 7.33239942
_cell_length_c 5.74983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999476
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La6 Mg2'
_cell_volume 267.71819472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17538000 0.35076100 0.25000000 1
La La1 1 0.17538000 0.82462000 0.25000000 1
La La2 1 0.64923900 0.82462000 0.25000000 1
La La3 1 0.35076100 0.17538000 0.75000000 1
La La4 1 0.82462000 0.17538000 0.75000000 1
La La5 1 0.82462000 0.64923900 0.75000000 1
Mg Mg6 1 0.66666700 0.33333300 0.25000000 1
Mg Mg7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33239942
_cell_length_b 7.33239942
_cell_length_c 5.74983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La6 Mg2'
_cell_volume 267.71818064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17538050 0.35076100 0.25000000 1.0
La La1 1 0.17538050 0.82461950 0.25000000 1.0
La La2 1 0.64923900 0.82461950 0.25000000 1.0
La La3 1 0.35076100 0.17538050 0.75000000 1.0
La La4 1 0.82461950 0.17538050 0.75000000 1.0
La La5 1 0.82461950 0.64923900 0.75000000 1.0
Mg Mg6 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
4.312372500000002,
5.2363736986472595,
-1.737258541075047
],
[
4.312372500000002,
5.2363736986472595,
1.7372649156867332
],
[
4.312372500000001,
2.2273479601649386,
0.000003462497045383538
],
[
1.4374575000000016,
4.122696543542539,
3.6661956667580453
... | [
[
5.74983,
0,
3.520755452570713e-16
],
[
2.4311581623687566e-15,
6.350044503707478,
-3.66620029074491
],
[
0,
0,
7.33239942
]
] | [
57,
57,
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | -0.00466 | 0 | 0.050407 | 194 | 194 | [
"La",
"Mg"
] |
mp-666 | mp-666 | UTe2 | # generated using pymatgen
data_UTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86181873
_cell_length_b 7.86181873
_cell_length_c 7.86181873
_cell_angle_alpha 148.85715222
_cell_angle_beta 133.62706646
_cell_angle_gamma 56.91776946
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTe2
_chemical_formula_sum 'U2 Te4'
_cell_volume 180.60746227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13321300 0.13321300 0.00000000 1
U U1 1 0.86678700 0.86678700 0.00000000 1
Te Te2 1 0.74979500 0.50000000 0.24979500 1
Te Te3 1 0.25020500 0.50000000 0.75020500 1
Te Te4 1 0.70333900 0.20333900 0.50000000 1
Te Te5 1 0.29666100 0.79666100 0.50000000 1
| # generated using pymatgen
data_UTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22084400
_cell_length_b 6.19078600
_cell_length_c 13.82358201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTe2
_chemical_formula_sum 'U4 Te8'
_cell_volume 361.21492525
_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 0.36678700 1.0
U U1 1 0.00000000 0.00000000 0.13321300 1.0
U U2 1 0.00000000 0.00000000 0.86678700 1.0
U U3 1 0.50000000 0.50000000 0.63321300 1.0
Te Te4 1 0.50000000 0.74979500 0.00000000 1.0
Te Te5 1 0.50000000 0.25020500 0.00000000 1.0
Te Te6 1 0.50000000 0.00000000 0.29666100 1.0
Te Te7 1 0.00000000 0.50000000 0.20333900 1.0
Te Te8 1 0.00000000 0.24979500 0.50000000 1.0
Te Te9 1 0.00000000 0.75020500 0.50000000 1.0
Te Te10 1 0.00000000 0.50000000 0.79666100 1.0
Te Te11 1 0.50000000 0.00000000 0.70333900 1.0
| [
[
2.935532005594185,
4.897401827445867,
2.6723568820498516
],
[
0.4511500807709606,
0.7526619453678314,
1.6189549864130388
],
[
1.8630124145169598,
1.4136742062768508,
-1.176386617057976
],
[
1.523669671848185,
4.236389566536847,
-2.394120244479135
],
... | [
[
4.065924550523305,
0,
-1.1330408845937
],
[
-0.67924246415816,
5.650063772813699,
-2.437465976943412
],
[
0,
0,
7.86181873
]
] | [
92,
92,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.958995 | 0 | 0 | 71 | 71 | [
"Te",
"U"
] |
mp-1218207 | mp-1218207 | SrLaScO4 | # generated using pymatgen
data_SrLaScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87002147
_cell_length_b 6.87002147
_cell_length_c 5.89051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.52829079
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaScO4
_chemical_formula_sum 'Sr2 La2 Sc2 O8'
_cell_volume 211.31564687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60496600 0.39503400 0.51322300 1
Sr Sr1 1 0.39503400 0.60496600 0.01322300 1
La La2 1 0.89149100 0.10850900 0.48188100 1
La La3 1 0.10850900 0.89149100 0.98188100 1
Sc Sc4 1 0.25447100 0.74552900 0.49589800 1
Sc Sc5 1 0.74552900 0.25447100 0.99589800 1
O O6 1 0.01633800 0.47517700 0.74341900 1
O O7 1 0.98366200 0.52482300 0.24341900 1
O O8 1 0.47517700 0.01633800 0.24341900 1
O O9 1 0.52482300 0.98366200 0.74341900 1
O O10 1 0.58294400 0.41705600 0.93846200 1
O O11 1 0.92951800 0.07048200 0.08369800 1
O O12 1 0.41705600 0.58294400 0.43846200 1
O O13 1 0.07048200 0.92951800 0.58369800 1
| # generated using pymatgen
data_SrLaScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74932200
_cell_length_b 12.47934600
_cell_length_c 5.89051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaScO4
_chemical_formula_sum 'Sr4 La4 Sc4 O16'
_cell_volume 422.63129361
_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 0.50000000 0.89503400 0.51322300 1.0
Sr Sr1 1 0.00000000 0.60496600 0.01322300 1.0
Sr Sr2 1 0.00000000 0.39503400 0.51322300 1.0
Sr Sr3 1 0.50000000 0.10496600 0.01322300 1.0
La La4 1 0.50000000 0.60850900 0.48188100 1.0
La La5 1 0.00000000 0.89149100 0.98188100 1.0
La La6 1 0.00000000 0.10850900 0.48188100 1.0
La La7 1 0.50000000 0.39149100 0.98188100 1.0
Sc Sc8 1 0.00000000 0.74552900 0.49589800 1.0
Sc Sc9 1 0.50000000 0.75447100 0.99589800 1.0
Sc Sc10 1 0.50000000 0.24552900 0.49589800 1.0
Sc Sc11 1 0.00000000 0.25447100 0.99589800 1.0
O O12 1 0.74575750 0.72941950 0.74341900 1.0
O O13 1 0.75424250 0.77058050 0.24341900 1.0
O O14 1 0.24575750 0.77058050 0.24341900 1.0
O O15 1 0.25424250 0.72941950 0.74341900 1.0
O O16 1 0.50000000 0.91705600 0.93846200 1.0
O O17 1 0.50000000 0.57048200 0.08369800 1.0
O O18 1 0.00000000 0.58294400 0.43846200 1.0
O O19 1 0.00000000 0.92951800 0.58369800 1.0
O O20 1 0.24575750 0.22941950 0.74341900 1.0
O O21 1 0.25424250 0.27058050 0.24341900 1.0
O O22 1 0.74575750 0.27058050 0.24341900 1.0
O O23 1 0.75424250 0.22941950 0.74341900 1.0
O O24 1 0.00000000 0.41705600 0.93846200 1.0
O O25 1 0.00000000 0.07048200 0.08369800 1.0
O O26 1 0.50000000 0.08294400 0.43846200 1.0
O O27 1 0.50000000 0.42951800 0.58369800 1.0
| [
[
3.1590124387340177,
3.023147266622,
-0.01314178171324175
],
[
2.0627891810826617,
0.077890266622,
4.477442717082731
],
[
4.655189147851992,
2.8385267768339997,
3.2344249454852503
],
[
0.5666124719646898,
5.7837837768339995,
1.229875989884238
],
[
... | [
[
5.221801619816677,
0,
-2.4057205346305115
],
[
2.255223752099098e-15,
5.890514,
3.6068995577163357e-16
],
[
0,
0,
6.87002147
]
] | [
38,
38,
57,
57,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.67082 | 3.6511 | 0.03018 | 36 | 36 | [
"La",
"O",
"Sc",
"Sr"
] |
mp-706325 | mp-706325 | CaDyMnSnO6 | # generated using pymatgen
data_CaDyMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82848700
_cell_length_b 5.46114200
_cell_length_c 9.42017951
_cell_angle_alpha 54.95395916
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyMnSnO6
_chemical_formula_sum 'Ca2 Dy2 Mn2 Sn2 O12'
_cell_volume 245.48130851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80858700 0.23588900 0.25144400 1
Ca Ca1 1 0.19141300 0.23588900 0.75144400 1
Dy Dy2 1 0.32700500 0.77348300 0.24747400 1
Dy Dy3 1 0.67299500 0.77348300 0.74747400 1
Mn Mn4 1 0.75387300 0.50329500 0.50018400 1
Mn Mn5 1 0.24612700 0.50329500 0.00018400 1
Sn Sn6 1 0.23943300 0.00129600 0.50044600 1
Sn Sn7 1 0.76056700 0.00129600 0.00044600 1
O O8 1 0.79220500 0.38248000 0.74182700 1
O O9 1 0.07037000 0.13698800 0.05488000 1
O O10 1 0.07225000 0.75266900 0.43681800 1
O O11 1 0.55216200 0.84378800 0.44910500 1
O O12 1 0.55728200 0.23317900 0.05857600 1
O O13 1 0.29315500 0.63693200 0.75924500 1
O O14 1 0.20779500 0.38248000 0.24182700 1
O O15 1 0.92775000 0.75266900 0.93681800 1
O O16 1 0.92963000 0.13698800 0.55488000 1
O O17 1 0.44271800 0.23317900 0.55857600 1
O O18 1 0.44783800 0.84378800 0.94910500 1
O O19 1 0.70684500 0.63693200 0.25924500 1
| # generated using pymatgen
data_CaDyMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46114200
_cell_length_b 5.82848700
_cell_length_c 9.42017951
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04604084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyMnSnO6
_chemical_formula_sum 'Ca2 Dy2 Mn2 Sn2 O12'
_cell_volume 245.48130849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76411100 0.19141300 0.25144400 1.0
Ca Ca1 1 0.76411100 0.80858700 0.75144400 1.0
Dy Dy2 1 0.22651700 0.67299500 0.24747400 1.0
Dy Dy3 1 0.22651700 0.32700500 0.74747400 1.0
Mn Mn4 1 0.49670500 0.24612700 0.50018400 1.0
Mn Mn5 1 0.49670500 0.75387300 0.00018400 1.0
Sn Sn6 1 0.99870400 0.76056700 0.50044600 1.0
Sn Sn7 1 0.99870400 0.23943300 0.00044600 1.0
O O8 1 0.61752000 0.20779500 0.74182700 1.0
O O9 1 0.86301200 0.92963000 0.05488000 1.0
O O10 1 0.24733100 0.92775000 0.43681800 1.0
O O11 1 0.15621200 0.44783800 0.44910500 1.0
O O12 1 0.76682100 0.44271800 0.05857600 1.0
O O13 1 0.36306800 0.70684500 0.75924500 1.0
O O14 1 0.61752000 0.79220500 0.24182700 1.0
O O15 1 0.24733100 0.07225000 0.93681800 1.0
O O16 1 0.86301200 0.07037000 0.55488000 1.0
O O17 1 0.76682100 0.55728200 0.55857600 1.0
O O18 1 0.15621200 0.55216200 0.94910500 1.0
O O19 1 0.36306800 0.29315500 0.25924500 1.0
| [
[
2.661334800454412,
4.712838817869,
5.791012692369151
],
[
5.391844329312926,
1.115648182131,
1.953140467689333
],
[
0.11444657639257627,
1.9059443914349998,
5.8045409123693155
],
[
2.8449561052510886,
3.922542608565,
1.9666686876894988
],
[
0.018... | [
[
5.461019057717028,
0,
0.03664417300768846
],
[
-3.5689189742109796e-16,
5.828487,
3.5689189742109796e-16
],
[
0,
0,
7.712388622367325
]
] | [
20,
20,
66,
66,
25,
25,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.817545 | 0.8886 | 0.052179 | 7 | 7 | [
"Ca",
"Dy",
"Mn",
"O",
"Sn"
] |
mp-862668 | mp-862668 | CeHg3 | # generated using pymatgen
data_CeHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87041618
_cell_length_b 6.87041618
_cell_length_c 5.06123600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000175
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHg3
_chemical_formula_sum 'Ce2 Hg6'
_cell_volume 206.89657615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333300 0.66666700 0.25000000 1
Ce Ce1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.83606600 0.16393400 0.25000000 1
Hg Hg3 1 0.83606600 0.67213100 0.25000000 1
Hg Hg4 1 0.32786900 0.16393400 0.25000000 1
Hg Hg5 1 0.16393400 0.83606600 0.75000000 1
Hg Hg6 1 0.16393400 0.32786900 0.75000000 1
Hg Hg7 1 0.67213100 0.83606600 0.75000000 1
| # generated using pymatgen
data_CeHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87041618
_cell_length_b 6.87041618
_cell_length_c 5.06123600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHg3
_chemical_formula_sum 'Ce2 Hg6'
_cell_volume 206.89657971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.25000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg2 1 0.83606600 0.16393400 0.25000000 1.0
Hg Hg3 1 0.83606600 0.67213200 0.25000000 1.0
Hg Hg4 1 0.32786800 0.16393400 0.25000000 1.0
Hg Hg5 1 0.16393400 0.83606600 0.75000000 1.0
Hg Hg6 1 0.16393400 0.32786800 0.75000000 1.0
Hg Hg7 1 0.67213200 0.83606600 0.75000000 1.0
| [
[
3.795927000000001,
3.9666365610194516,
1.211540205518471e-7
],
[
1.2653090000000013,
1.9833182805097258,
3.4352081505770107
],
[
3.7959270000000003,
0.9753998969912436,
1.6894422388700756
],
[
3.7959270000000003,
0.9753998969912436,
5.180967130297537
]... | [
[
5.061236,
0,
3.0991132335646766e-16
],
[
2.2779810866307465e-15,
5.949954841529177,
-3.43520790826897
],
[
0,
0,
6.87041618
]
] | [
58,
58,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.314921 | 0 | 0 | 194 | 194 | [
"Ce",
"Hg"
] |
mp-1225114 | mp-1225114 | GaFe4Co8Si3 | # generated using pymatgen
data_GaFe4Co8Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.25832473
_cell_length_b 13.25832473
_cell_length_c 13.25832445
_cell_angle_alpha 17.34970015
_cell_angle_beta 17.34970015
_cell_angle_gamma 17.34969914
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe4Co8Si3
_chemical_formula_sum 'Ga1 Fe4 Co8 Si3'
_cell_volume 180.85303831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.87466300 0.87466300 0.87466300 1
Fe Fe2 1 0.12533700 0.12533700 0.12533700 1
Fe Fe3 1 0.37498600 0.37498600 0.37498600 1
Fe Fe4 1 0.62501400 0.62501400 0.62501400 1
Co Co5 1 0.18750300 0.18750300 0.18750300 1
Co Co6 1 0.43773500 0.43773500 0.43773500 1
Co Co7 1 0.68913200 0.68913200 0.68913200 1
Co Co8 1 0.93583000 0.93583000 0.93583000 1
Co Co9 1 0.81249700 0.81249700 0.81249700 1
Co Co10 1 0.06417000 0.06417000 0.06417000 1
Co Co11 1 0.31086800 0.31086800 0.31086800 1
Co Co12 1 0.56226500 0.56226500 0.56226500 1
Si Si13 1 0.24977900 0.24977900 0.24977900 1
Si Si14 1 0.50000000 0.50000000 0.50000000 1
Si Si15 1 0.75022100 0.75022100 0.75022100 1
| # generated using pymatgen
data_GaFe4Co8Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99942409
_cell_length_b 3.99942409
_cell_length_c 39.16710826
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe4Co8Si3
_chemical_formula_sum 'Ga3 Fe12 Co24 Si9'
_cell_volume 542.55910643
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga2 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe3 1 0.00000000 0.00000000 0.87466300 1.0
Fe Fe4 1 0.33333333 0.66666667 0.79200367 1.0
Fe Fe5 1 0.66666667 0.33333333 0.70831933 1.0
Fe Fe6 1 0.66666667 0.33333333 0.95834733 1.0
Fe Fe7 1 0.66666667 0.33333333 0.20799633 1.0
Fe Fe8 1 0.00000000 0.00000000 0.12533700 1.0
Fe Fe9 1 0.33333333 0.66666667 0.04165267 1.0
Fe Fe10 1 0.33333333 0.66666667 0.29168067 1.0
Fe Fe11 1 0.33333333 0.66666667 0.54132967 1.0
Fe Fe12 1 0.66666667 0.33333333 0.45867033 1.0
Fe Fe13 1 0.00000000 0.00000000 0.37498600 1.0
Fe Fe14 1 0.00000000 0.00000000 0.62501400 1.0
Co Co15 1 0.33333333 0.66666667 0.85416967 1.0
Co Co16 1 0.66666667 0.33333333 0.77106833 1.0
Co Co17 1 0.00000000 0.00000000 0.68913200 1.0
Co Co18 1 0.00000000 0.00000000 0.93583000 1.0
Co Co19 1 0.00000000 0.00000000 0.81249700 1.0
Co Co20 1 0.33333333 0.66666667 0.73083667 1.0
Co Co21 1 0.33333333 0.66666667 0.97753467 1.0
Co Co22 1 0.66666667 0.33333333 0.89559833 1.0
Co Co23 1 0.00000000 0.00000000 0.18750300 1.0
Co Co24 1 0.33333333 0.66666667 0.10440167 1.0
Co Co25 1 0.66666667 0.33333333 0.02246533 1.0
Co Co26 1 0.66666667 0.33333333 0.26916333 1.0
Co Co27 1 0.66666667 0.33333333 0.14583033 1.0
Co Co28 1 0.00000000 0.00000000 0.06417000 1.0
Co Co29 1 0.00000000 0.00000000 0.31086800 1.0
Co Co30 1 0.33333333 0.66666667 0.22893167 1.0
Co Co31 1 0.66666667 0.33333333 0.52083633 1.0
Co Co32 1 0.00000000 0.00000000 0.43773500 1.0
Co Co33 1 0.33333333 0.66666667 0.35579867 1.0
Co Co34 1 0.33333333 0.66666667 0.60249667 1.0
Co Co35 1 0.33333333 0.66666667 0.47916367 1.0
Co Co36 1 0.66666667 0.33333333 0.39750333 1.0
Co Co37 1 0.66666667 0.33333333 0.64420133 1.0
Co Co38 1 0.00000000 0.00000000 0.56226500 1.0
Si Si39 1 0.33333333 0.66666667 0.91644567 1.0
Si Si40 1 0.66666667 0.33333333 0.83333333 1.0
Si Si41 1 0.00000000 0.00000000 0.75022100 1.0
Si Si42 1 0.00000000 0.00000000 0.24977900 1.0
Si Si43 1 0.33333333 0.66666667 0.16666667 1.0
Si Si44 1 0.66666667 0.33333333 0.08355433 1.0
Si Si45 1 0.66666667 0.33333333 0.58311233 1.0
Si Si46 1 1.00000000 1.00000000 0.50000000 1.0
Si Si47 1 0.33333333 0.66666667 0.41688767 1.0
| [
[
0,
0,
0
],
[
5.146945842382649,
3.017708823560657,
6.040505152266091
],
[
0.7375443468475449,
0.4324300568546081,
8.424260312727272
],
[
2.2066014380986734,
1.2937537782113986,
12.053989233825202
],
[
3.67788875113152,
2.156385102203867,
... | [
[
3.9536715658444,
0,
0.6032205074966817
],
[
1.9308186233857938,
3.450138880415265,
0.6032205074966817
],
[
0,
0,
13.25832445
]
] | [
31,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.327624 | 0 | 0.000671 | 166 | 166 | [
"Co",
"Fe",
"Ga",
"Si"
] |
mp-1095026 | mp-1095026 | DyAgSe2 | # generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42504415
_cell_length_b 7.42504415
_cell_length_c 7.42504415
_cell_angle_alpha 135.05631213
_cell_angle_beta 135.05631213
_cell_angle_gamma 65.44271574
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgSe2
_chemical_formula_sum 'Dy2 Ag2 Se4'
_cell_volume 201.26161275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75075300 0.25075300 0.50000000 1
Dy Dy1 1 0.00075300 0.00075300 0.00000000 1
Ag Ag2 1 0.29008300 0.79008300 0.50000000 1
Ag Ag3 1 0.54008300 0.54008300 0.00000000 1
Se Se4 1 0.98078200 0.48078200 0.50000000 1
Se Se5 1 0.23078200 0.23078200 0.00000000 1
Se Se6 1 0.51838100 0.01838100 0.50000000 1
Se Se7 1 0.76838100 0.76838100 0.00000000 1
| # generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67614000
_cell_length_b 5.67614000
_cell_length_c 12.49351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgSe2
_chemical_formula_sum 'Dy4 Ag4 Se8'
_cell_volume 402.52322523
_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 0.50000000 0.50000000 0.25075300 1.0
Dy Dy1 1 0.00000000 0.50000000 0.00075300 1.0
Dy Dy2 1 0.00000000 0.00000000 0.75075300 1.0
Dy Dy3 1 0.50000000 0.00000000 0.50075300 1.0
Ag Ag4 1 0.00000000 0.00000000 0.29008300 1.0
Ag Ag5 1 0.50000000 0.00000000 0.04008300 1.0
Ag Ag6 1 0.50000000 0.50000000 0.79008300 1.0
Ag Ag7 1 0.00000000 0.50000000 0.54008300 1.0
Se Se8 1 0.50000000 0.50000000 0.48078200 1.0
Se Se9 1 0.00000000 0.50000000 0.23078200 1.0
Se Se10 1 0.50000000 0.50000000 0.01838100 1.0
Se Se11 1 0.50000000 0.00000000 0.26838100 1.0
Se Se12 1 0.00000000 0.00000000 0.98078200 1.0
Se Se13 1 0.50000000 0.00000000 0.73078200 1.0
Se Se14 1 0.00000000 0.00000000 0.51838100 1.0
Se Se15 1 0.00000000 0.50000000 0.76838100 1.0
| [
[
3.7127701797514714,
1.295839640783086,
1.550849337551967
],
[
0.003273827636695044,
0.0038913482570883057,
0.007914717782337297
],
[
0.8124856795674164,
4.082985531215272,
1.964243561182193
],
[
2.348125699215364,
2.7910372386892734,
-1.748278513827259
... | [
[
5.245136371762723,
0,
-2.1695874552398218
],
[
-0.8974237068290668,
5.167793170103991,
-2.169587455202015
],
[
0,
0,
7.42504415
]
] | [
66,
66,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.40825 | 0.6037 | 0.034043 | 109 | 109 | [
"Ag",
"Dy",
"Se"
] |
mp-4170 | mp-4170 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98310100
_cell_length_b 3.98310100
_cell_length_c 3.98310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na1 Ta1 O3'
_cell_volume 63.19227009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98310100
_cell_length_b 3.98310100
_cell_length_c 3.98310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na1 Ta1 O3'
_cell_volume 63.19227009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.9915504999999998,
1.9915505,
1.9915505000000002
],
[
0,
0,
0
],
[
0,
0,
1.9915505
],
[
-1.2194729725826554e-16,
1.9915505,
1.2194729725826554e-16
],
[
1.9915505,
0,
1.2194729725826554e-16
]
] | [
[
3.983101,
0,
2.438945945165311e-16
],
[
-2.438945945165311e-16,
3.983101,
2.438945945165311e-16
],
[
0,
0,
3.983101
]
] | [
11,
73,
8,
8,
8
] | [
1,
1,
1
] | -3.054061 | 2.3172 | 0.014601 | 221 | 221 | [
"Na",
"Ta",
"O"
] |
mp-867871 | mp-867871 | SmMgZn2 | # generated using pymatgen
data_SmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90143228
_cell_length_b 4.90143228
_cell_length_c 4.90143228
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgZn2
_chemical_formula_sum 'Sm1 Mg1 Zn2'
_cell_volume 83.26337701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93167201
_cell_length_b 6.93167201
_cell_length_c 6.93167201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgZn2
_chemical_formula_sum 'Sm4 Mg4 Zn8'
_cell_volume 333.05350881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.8298432462727217,
2.0010013491343956,
4.901432280000002
],
[
4.244764869409082,
3.0015020237015926,
7.352148420000001
],
[
1.4149216231363613,
1.000500674567199,
2.4507161400000017
]
] | [
[
4.244764869409082,
0,
2.4507161400000004
],
[
1.4149216231363606,
4.002002698268789,
2.4507161400000004
],
[
0,
0,
4.90143228
]
] | [
62,
12,
30,
30
] | [
1,
1,
1
] | -0.350757 | 0 | 0 | 225 | 225 | [
"Mg",
"Sm",
"Zn"
] |
mp-861939 | mp-861939 | Ac3Sn | # generated using pymatgen
data_Ac3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32624600
_cell_length_b 5.32624600
_cell_length_c 5.32624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Sn
_chemical_formula_sum 'Ac3 Sn1'
_cell_volume 151.09972125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.50000000 1
Ac Ac1 1 0.50000000 0.00000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ac3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32624600
_cell_length_b 5.32624600
_cell_length_c 5.32624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Sn
_chemical_formula_sum 'Ac3 Sn1'
_cell_volume 151.09972125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.50000000 1.0
Ac Ac1 1 0.50000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.6306925288428486e-16,
2.663123,
2.663123
],
[
2.663123,
0,
2.663123
],
[
2.663123,
2.663123,
3.261385057685697e-16
],
[
0,
0,
0
]
] | [
[
5.326246,
0,
3.261385057685697e-16
],
[
-3.261385057685697e-16,
5.326246,
3.261385057685697e-16
],
[
0,
0,
5.326246
]
] | [
89,
89,
89,
50
] | [
1,
1,
1
] | -0.311223 | 0 | 0 | 221 | 221 | [
"Ac",
"Sn"
] |
mp-10746 | mp-10746 | Mg2Cu3Si | # generated using pymatgen
data_Mg2Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02233328
_cell_length_b 5.02233328
_cell_length_c 7.87348300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999053
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cu3Si
_chemical_formula_sum 'Mg4 Cu6 Si2'
_cell_volume 171.99214994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.06075000 1
Mg Mg1 1 0.66666700 0.33333300 0.56075000 1
Mg Mg2 1 0.66666700 0.33333300 0.93925000 1
Mg Mg3 1 0.33333300 0.66666700 0.43925000 1
Cu Cu4 1 0.16856300 0.33712600 0.75000000 1
Cu Cu5 1 0.83143700 0.16856300 0.25000000 1
Cu Cu6 1 0.33712600 0.16856300 0.25000000 1
Cu Cu7 1 0.66287400 0.83143700 0.75000000 1
Cu Cu8 1 0.16856300 0.83143700 0.75000000 1
Cu Cu9 1 0.83143700 0.66287400 0.25000000 1
Si Si10 1 0.00000000 0.00000000 0.00000000 1
Si Si11 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Mg2Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02233328
_cell_length_b 5.02233328
_cell_length_c 7.87348300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cu3Si
_chemical_formula_sum 'Mg4 Cu6 Si2'
_cell_volume 171.99213346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.06075000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.56075000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.93925000 1.0
Mg Mg3 1 0.33333333 0.66666667 0.43925000 1.0
Cu Cu4 1 0.16856300 0.33712600 0.75000000 1.0
Cu Cu5 1 0.83143700 0.16856300 0.25000000 1.0
Cu Cu6 1 0.33712600 0.16856300 0.25000000 1.0
Cu Cu7 1 0.66287400 0.83143700 0.75000000 1.0
Cu Cu8 1 0.16856300 0.83143700 0.75000000 1.0
Cu Cu9 1 0.83143700 0.66287400 0.25000000 1.0
Si Si10 1 0.00000000 0.00000000 0.00000000 1.0
Si Si11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.5111669994458734,
1.4498226664086111,
7.395168907750001
],
[
1.2944336714026305e-15,
2.8996453328172227,
3.458427407750001
],
[
1.2944336714026305e-15,
2.8996453328172227,
0.4783140922500005
],
[
2.5111669994458734,
1.4498226664086111,
4.41505559225000... | [
[
5.022333998891744,
0,
1.422711431385055e-15
],
[
-2.5111669994458703,
4.349467999225833,
3.075292187801613e-16
],
[
0,
0,
7.873483
]
] | [
12,
12,
12,
12,
29,
29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.222511 | 0 | 0 | 194 | 194 | [
"Mg",
"Cu",
"Si"
] |
mp-1114573 | mp-1114573 | Rb2LiPrCl6 | # generated using pymatgen
data_Rb2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55987376
_cell_length_b 7.55987376
_cell_length_c 7.55987376
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiPrCl6
_chemical_formula_sum 'Rb2 Li1 Pr1 Cl6'
_cell_volume 305.51225253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74308800 0.25691200 0.25691200 1
Cl Cl5 1 0.25691200 0.25691200 0.74308800 1
Cl Cl6 1 0.25691200 0.74308800 0.74308800 1
Cl Cl7 1 0.25691200 0.74308800 0.25691200 1
Cl Cl8 1 0.74308800 0.25691200 0.74308800 1
Cl Cl9 1 0.74308800 0.74308800 0.25691200 1
| # generated using pymatgen
data_Rb2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69127600
_cell_length_b 10.69127600
_cell_length_c 10.69127600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiPrCl6
_chemical_formula_sum 'Rb8 Li4 Pr4 Cl24'
_cell_volume 1222.04901055
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25691200 0.00000000 1.0
Cl Cl17 1 0.75691200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74308800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75691200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24308800 1.0
Cl Cl21 1 0.74308800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75691200 0.50000000 1.0
Cl Cl23 1 0.75691200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24308800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25691200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74308800 1.0
Cl Cl27 1 0.74308800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25691200 0.50000000 1.0
Cl Cl29 1 0.25691200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74308800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25691200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74308800 1.0
Cl Cl33 1 0.24308800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75691200 0.00000000 1.0
Cl Cl35 1 0.25691200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24308800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75691200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24308800 1.0
Cl Cl39 1 0.24308800 0.50000000 0.00000000 1.0
| [
[
2.1823475751877965,
1.5431527693213072,
3.7799368800000006
],
[
6.547042725563383,
4.629458307963923,
11.339810640000001
],
[
4.364695150375589,
3.086305538642615,
7.55987376
],
[
0,
0,
0
],
[
3.303690135661087,
4.586793220197727,
5.72215... | [
[
6.547042725563382,
0,
3.779936880000001
],
[
2.182347575187794,
6.172611077285231,
3.7799368800000006
],
[
0,
0,
7.559873759999999
]
] | [
37,
37,
3,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.432115 | 4.8746 | 0.040101 | 225 | 225 | [
"Cl",
"Li",
"Pr",
"Rb"
] |
mp-1039385 | mp-1039385 | Ca5Mg | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81680244
_cell_length_b 3.81680244
_cell_length_c 18.73763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 236.39852288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.85284400 1
Ca Ca1 1 0.00000000 0.00000000 0.67535500 1
Ca Ca2 1 0.66666700 0.33333300 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.32464500 1
Ca Ca4 1 0.66666700 0.33333300 0.14715600 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81680244
_cell_length_b 3.81680244
_cell_length_c 18.73763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 236.39854114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.85284400 1.0
Ca Ca1 1 0.00000000 0.00000000 0.67535500 1.0
Ca Ca2 1 0.66666667 0.33333333 0.50000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.32464500 1.0
Ca Ca4 1 0.66666667 0.33333333 0.14715600 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.2514730733556347e-15,
2.2036320006686165,
2.7573555632159996
],
[
0,
0,
6.083079839219999
],
[
-1.2514730733556347e-15,
2.2036320006686165,
9.368818
],
[
0,
0,
12.654556160779997
],
[
-1.2514730733556347e-15,
2.2036320006686165,
15.980... | [
[
3.816802000971872,
0,
1.0812120100563392e-15
],
[
-1.908401000485937,
3.3054480010029246,
2.337117445561904e-16
],
[
0,
0,
18.737636
]
] | [
20,
20,
20,
20,
20,
12
] | [
1,
1,
1
] | 0.034179 | 0 | 0.060699 | 187 | 187 | [
"Ca",
"Mg"
] |
mp-20470 | mp-20470 | Gd2O3 | # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74655628
_cell_length_b 3.74655628
_cell_length_c 5.95228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2O3
_chemical_formula_sum 'Gd2 O3'
_cell_volume 72.35675281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.66666700 0.33333300 0.75131300 1
Gd Gd1 1 0.33333300 0.66666700 0.24868700 1
O O2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.66666700 0.33333300 0.35451700 1
O O4 1 0.33333300 0.66666700 0.64548300 1
| # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74655628
_cell_length_b 3.74655628
_cell_length_c 5.95228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2O3
_chemical_formula_sum 'Gd2 O3'
_cell_volume 72.35675633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.66666667 0.33333333 0.75131300 1.0
Gd Gd1 1 0.33333333 0.66666667 0.24868700 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.66666667 0.33333333 0.35451700 1.0
O O4 1 0.33333333 0.66666667 0.64548300 1.0
| [
[
3.054387855125236e-16,
2.1630753313925166,
1.4802566458560005
],
[
1.8732779981439067,
1.081537665696258,
4.472031354144001
],
[
0,
0,
0
],
[
3.054387855125236e-16,
2.1630753313925166,
3.8421007151040008
],
[
1.8732779981439067,
1.08153766569... | [
[
3.7465559962878126,
0,
1.0613129364592441e-15
],
[
-1.8732779981439058,
3.2446129970887743,
2.2941040780637074e-16
],
[
0,
0,
5.952288
]
] | [
64,
64,
8,
8,
8
] | [
1,
1,
1
] | -3.856001 | 3.1283 | 0.039411 | 164 | 164 | [
"Gd",
"O"
] |
mp-1102854 | mp-1102854 | YNiP | # generated using pymatgen
data_YNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90728246
_cell_length_b 3.90728246
_cell_length_c 15.58529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000775
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiP
_chemical_formula_sum 'Y4 Ni4 P4'
_cell_volume 206.06066666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 0.00000000 0.00000000 0.25000000 1
Y Y3 1 0.00000000 0.00000000 0.75000000 1
Ni Ni4 1 0.33333300 0.66666700 0.37250100 1
Ni Ni5 1 0.66666700 0.33333300 0.62749900 1
Ni Ni6 1 0.66666700 0.33333300 0.87250100 1
Ni Ni7 1 0.33333300 0.66666700 0.12749900 1
P P8 1 0.33333300 0.66666700 0.87798900 1
P P9 1 0.66666700 0.33333300 0.12201100 1
P P10 1 0.66666700 0.33333300 0.37798900 1
P P11 1 0.33333300 0.66666700 0.62201100 1
| # generated using pymatgen
data_YNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90728246
_cell_length_b 3.90728246
_cell_length_c 15.58529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiP
_chemical_formula_sum 'Y4 Ni4 P4'
_cell_volume 206.06068301
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.00000000 0.25000000 1.0
Y Y3 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.37250100 1.0
Ni Ni5 1 0.66666667 0.33333333 0.62749900 1.0
Ni Ni6 1 0.66666667 0.33333333 0.87250100 1.0
Ni Ni7 1 0.33333333 0.66666667 0.12749900 1.0
P P8 1 0.33333333 0.66666667 0.87798900 1.0
P P9 1 0.66666667 0.33333333 0.12201100 1.0
P P10 1 0.66666667 0.33333333 0.37798900 1.0
P P11 1 0.33333333 0.66666667 0.62201100 1.0
| [
[
0,
0,
7.792645
],
[
0,
0,
0
],
[
0,
0,
11.6889675
],
[
0,
0,
3.8963225
],
[
1.9536410011480994,
1.1279353340830165,
9.779753889710001
],
[
-9.587620328135391e-16,
2.255870668166033,
5.80553611029
],
[
-9.5876203281... | [
[
3.9072820022962005,
0,
1.1068429084044503e-15
],
[
-1.9536410011481016,
3.3838060022490493,
2.392520479001798e-16
],
[
0,
0,
15.58529
]
] | [
39,
39,
39,
39,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.220318 | 0 | 0 | 194 | 194 | [
"Ni",
"P",
"Y"
] |
mp-542281 | mp-542281 | KGdTe4 | # generated using pymatgen
data_KGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85935400
_cell_length_b 6.85935400
_cell_length_c 8.94798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdTe4
_chemical_formula_sum 'K2 Gd2 Te8'
_cell_volume 421.00924452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.50000000 0.50000000 0.00000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1
Te Te4 1 0.35349500 0.85349500 0.28929900 1
Te Te5 1 0.14650500 0.35349500 0.28929900 1
Te Te6 1 0.85349500 0.64650500 0.28929900 1
Te Te7 1 0.35349500 0.14650500 0.71070100 1
Te Te8 1 0.64650500 0.85349500 0.71070100 1
Te Te9 1 0.64650500 0.14650500 0.28929900 1
Te Te10 1 0.85349500 0.35349500 0.71070100 1
Te Te11 1 0.14650500 0.64650500 0.71070100 1
| # generated using pymatgen
data_KGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85935400
_cell_length_b 6.85935400
_cell_length_c 8.94798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdTe4
_chemical_formula_sum 'K2 Gd2 Te8'
_cell_volume 421.00924452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
Te Te4 1 0.35349500 0.85349500 0.28929900 1.0
Te Te5 1 0.14650500 0.35349500 0.28929900 1.0
Te Te6 1 0.85349500 0.64650500 0.28929900 1.0
Te Te7 1 0.35349500 0.14650500 0.71070100 1.0
Te Te8 1 0.64650500 0.85349500 0.71070100 1.0
Te Te9 1 0.64650500 0.14650500 0.28929900 1.0
Te Te10 1 0.85349500 0.35349500 0.71070100 1.0
Te Te11 1 0.14650500 0.64650500 0.71070100 1.0
| [
[
0,
0,
0
],
[
3.429677,
3.429677,
4.200142960159297e-16
],
[
0,
0,
4.473992
],
[
3.429677,
3.429677,
4.473992
],
[
2.4247473422299994,
5.85442434223,
2.5886428232160004
],
[
1.0049296577699998,
2.42474734223,
2.588642823216... | [
[
6.859354,
0,
4.200142960159297e-16
],
[
-4.200142960159297e-16,
6.859354,
4.200142960159297e-16
],
[
0,
0,
8.947984
]
] | [
19,
19,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.227883 | 0 | 0 | 125 | 125 | [
"Gd",
"K",
"Te"
] |
mp-1222284 | mp-1222284 | LuCuGe | # generated using pymatgen
data_LuCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19854168
_cell_length_b 4.20047642
_cell_length_c 3.61505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01081070
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuGe
_chemical_formula_sum 'Lu1 Cu1 Ge1'
_cell_volume 55.20719991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99982500 0.99992100 0.00000000 1
Cu Cu1 1 0.33345400 0.66678200 0.50000000 1
Ge Ge2 1 0.66662100 0.33329700 0.50000000 1
| # generated using pymatgen
data_LuCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19950905
_cell_length_b 4.19950905
_cell_length_c 3.61505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuGe
_chemical_formula_sum 'Lu1 Cu1 Ge1'
_cell_volume 55.21321856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
3.615059,
0.0003491595950586436,
4.198290085679508
],
[
1.8075295,
1.2123403073101526,
2.100552044721845
],
[
1.8075294999999998,
2.4245872629230143,
0.001213688438942096
]
] | [
[
3.615059,
0,
-5.813458257817371e-16
],
[
-2.227068648335418e-16,
3.6370791151963,
-2.0974765191773
],
[
0,
0,
4.198823150454236
]
] | [
71,
29,
32
] | [
1,
1,
1
] | -0.610508 | 0 | 0 | 187 | 187 | [
"Cu",
"Ge",
"Lu"
] |
mp-555839 | mp-555839 | MnNi(BiO3)2 | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44189000
_cell_length_b 5.66115800
_cell_length_c 7.76464566
_cell_angle_alpha 90.00001753
_cell_angle_beta 89.73725669
_cell_angle_gamma 89.99985550
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi(BiO3)2
_chemical_formula_sum 'Mn2 Ni2 Bi4 O12'
_cell_volume 239.20602259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50001300 0.00000000 0.50000300 1
Mn Mn1 1 0.99998400 0.50001600 0.99999100 1
Ni Ni2 1 0.99999500 0.50000100 0.50000100 1
Ni Ni3 1 0.49999200 0.00000100 0.00000200 1
Bi Bi4 1 0.01001300 0.05656300 0.24995600 1
Bi Bi5 1 0.48998800 0.55656200 0.25004500 1
Bi Bi6 1 0.51001400 0.44343500 0.74995500 1
Bi Bi7 1 0.98998800 0.94343600 0.75004500 1
O O8 1 0.81125700 0.21167700 0.95505400 1
O O9 1 0.79099100 0.19318200 0.54352700 1
O O10 1 0.90911300 0.47360100 0.24221400 1
O O11 1 0.18874500 0.78832200 0.04494600 1
O O12 1 0.40911300 0.02639600 0.74221800 1
O O13 1 0.68874100 0.71167600 0.54494600 1
O O14 1 0.70901200 0.69318100 0.95647400 1
O O15 1 0.20901300 0.80681500 0.45647400 1
O O16 1 0.59088900 0.97360100 0.25778300 1
O O17 1 0.31125900 0.28832300 0.45505300 1
O O18 1 0.29099200 0.30681500 0.04352600 1
O O19 1 0.09088800 0.52639600 0.75778600 1
| # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44189000
_cell_length_b 5.66115800
_cell_length_c 9.46130836
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84858808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi(BiO3)2
_chemical_formula_sum 'Mn2 Ni2 Bi4 O12'
_cell_volume 239.20602263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.74002650 0.44343700 0.25004100 1.0
Bi Bi5 1 0.25997350 0.94343700 0.24995900 1.0
Bi Bi6 1 0.74002650 0.05656300 0.75004100 1.0
Bi Bi7 1 0.25997350 0.55656300 0.74995900 1.0
O O8 1 0.23368450 0.28832300 0.54494300 1.0
O O9 1 0.66547750 0.30681800 0.95647000 1.0
O O10 1 0.84866850 0.02639900 0.25778300 1.0
O O11 1 0.76631550 0.71167700 0.45505700 1.0
O O12 1 0.84866850 0.47360100 0.75778300 1.0
O O13 1 0.76631550 0.78832300 0.95505700 1.0
O O14 1 0.33452250 0.80681800 0.54353000 1.0
O O15 1 0.33452250 0.69318200 0.04353000 1.0
O O16 1 0.15133150 0.52639900 0.24221700 1.0
O O17 1 0.23368450 0.21167700 0.04494300 1.0
O O18 1 0.66547750 0.19318200 0.45647000 1.0
O O19 1 0.15133150 0.97360100 0.74221700 1.0
| [
[
2.720987134536472,
0,
3.8948239396446303
],
[
5.441752855093593,
2.8306695785188545,
7.7895294954341345
],
[
5.441812715039907,
2.8305846611488548,
3.9072845864215244
],
[
2.7208728560623467,
0.0000056611579999817085,
0.01249282094260377
],
[
0.0... | [
[
5.441832781420626,
0,
0.024954982585753044
],
[
0.000014285537804934341,
5.661157999981709,
-0.0000017320664878464574
],
[
0,
0,
7.76464566
]
] | [
25,
25,
28,
28,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621012 | 0 | 0.015241 | 14 | 14 | [
"Bi",
"Mn",
"Ni",
"O"
] |
mp-1207485 | mp-1207485 | Y2MgTiO6 | # generated using pymatgen
data_Y2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63825400
_cell_length_b 5.34176800
_cell_length_c 9.36185386
_cell_angle_alpha 55.58334291
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgTiO6
_chemical_formula_sum 'Y4 Mg2 Ti2 O12'
_cell_volume 232.60483092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06588300 0.72838700 0.75299400 1
Y Y1 1 0.93411700 0.27161300 0.24700600 1
Y Y2 1 0.56588300 0.27161300 0.74700600 1
Y Y3 1 0.43411700 0.72838700 0.25299400 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.45687100 0.87119000 0.74274700 1
O O9 1 0.54312900 0.12881000 0.25725300 1
O O10 1 0.95687100 0.12881000 0.75725300 1
O O11 1 0.04312900 0.87119000 0.24274700 1
O O12 1 0.79428500 0.74944300 0.56361600 1
O O13 1 0.20571500 0.25055700 0.43638400 1
O O14 1 0.29428500 0.25055700 0.93638400 1
O O15 1 0.70571500 0.74944300 0.06361600 1
O O16 1 0.31054800 0.64690600 0.55470300 1
O O17 1 0.68945200 0.35309400 0.44529700 1
O O18 1 0.81054800 0.35309400 0.94529700 1
O O19 1 0.18945200 0.64690600 0.05470300 1
| # generated using pymatgen
data_Y2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34176800
_cell_length_b 5.63825400
_cell_length_c 9.36185386
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.41665709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgTiO6
_chemical_formula_sum 'Y4 Mg2 Ti2 O12'
_cell_volume 232.60483087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27161300 0.93411700 0.75299400 1.0
Y Y1 1 0.72838700 0.06588300 0.24700600 1.0
Y Y2 1 0.72838700 0.43411700 0.74700600 1.0
Y Y3 1 0.27161300 0.56588300 0.25299400 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.12881000 0.54312900 0.74274700 1.0
O O9 1 0.87119000 0.45687100 0.25725300 1.0
O O10 1 0.87119000 0.04312900 0.75725300 1.0
O O11 1 0.12881000 0.95687100 0.24274700 1.0
O O12 1 0.25055700 0.20571500 0.56361600 1.0
O O13 1 0.74944300 0.79428500 0.43638400 1.0
O O14 1 0.74944300 0.70571500 0.93638400 1.0
O O15 1 0.25055700 0.29428500 0.06361600 1.0
O O16 1 0.35309400 0.68945200 0.55470300 1.0
O O17 1 0.64690600 0.31054800 0.44529700 1.0
O O18 1 0.64690600 0.18945200 0.94529700 1.0
O O19 1 0.35309400 0.81054800 0.05470300 1.0
| [
[
2.5713709027209903,
0.371465088282,
1.9244564934647648
],
[
2.7702834266376475,
5.266788911718001,
5.833609971875401
],
[
0.09945626195832681,
3.190592088282,
1.9545767392053188
],
[
5.24219806740031,
2.4476619117180003,
5.803489726134847
],
[
2.... | [
[
5.341654329358639,
0,
0.03484812000832979
],
[
-3.4524348569398803e-16,
5.638254,
3.4524348569398803e-16
],
[
0,
0,
7.723218345331835
]
] | [
39,
39,
39,
39,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.68044 | 3.2374 | 0.0179 | 14 | 14 | [
"Mg",
"O",
"Ti",
"Y"
] |
mp-1228305 | mp-1228305 | Ba2TbSnO6 | # generated using pymatgen
data_Ba2TbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12082661
_cell_length_b 6.12082661
_cell_length_c 6.12082661
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbSnO6
_chemical_formula_sum 'Ba2 Tb1 Sn1 O6'
_cell_volume 162.14935764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25959300 0.25959300 0.74040700 1
O O5 1 0.74040700 0.74040700 0.25959300 1
O O6 1 0.25959300 0.74040700 0.25959300 1
O O7 1 0.74040700 0.25959300 0.74040700 1
O O8 1 0.74040700 0.25959300 0.25959300 1
O O9 1 0.25959300 0.74040700 0.74040700 1
| # generated using pymatgen
data_Ba2TbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65615600
_cell_length_b 8.65615600
_cell_length_c 8.65615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbSnO6
_chemical_formula_sum 'Ba8 Tb4 Sn4 O24'
_cell_volume 648.59743165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.75959300 0.50000000 0.00000000 1.0
O O17 1 0.74040700 0.00000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.75959300 1.0
O O19 1 0.00000000 0.50000000 0.24040700 1.0
O O20 1 0.00000000 0.25959300 0.00000000 1.0
O O21 1 0.00000000 0.74040700 0.00000000 1.0
O O22 1 0.75959300 0.00000000 0.50000000 1.0
O O23 1 0.74040700 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.25959300 1.0
O O25 1 0.00000000 0.00000000 0.74040700 1.0
O O26 1 0.00000000 0.75959300 0.50000000 1.0
O O27 1 0.00000000 0.24040700 0.50000000 1.0
O O28 1 0.25959300 0.50000000 0.50000000 1.0
O O29 1 0.24040700 0.00000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.25959300 1.0
O O31 1 0.50000000 0.50000000 0.74040700 1.0
O O32 1 0.50000000 0.25959300 0.50000000 1.0
O O33 1 0.50000000 0.74040700 0.50000000 1.0
O O34 1 0.25959300 0.00000000 0.00000000 1.0
O O35 1 0.24040700 0.50000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.75959300 1.0
O O37 1 0.50000000 0.00000000 0.24040700 1.0
O O38 1 0.50000000 0.75959300 0.00000000 1.0
O O39 1 0.50000000 0.24040700 0.00000000 1.0
| [
[
5.3007913364197865,
3.748225499637333,
9.181239914999999
],
[
1.7669304454732624,
1.2494084998791115,
3.0604133050000004
],
[
0,
0,
0
],
[
3.5338608909465243,
2.4988169997582226,
6.12082661
],
[
1.8347311005269633,
1.2973508028364726,
6.1... | [
[
5.300791336419787,
0,
3.060413304999999
],
[
1.7669304454732613,
4.997633999516444,
3.0604133049999986
],
[
0,
0,
6.12082661
]
] | [
56,
56,
65,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.905341 | 0 | 0.017417 | 225 | 225 | [
"Ba",
"O",
"Sn",
"Tb"
] |
mp-4649 | mp-4649 | PdSe2O5 | # generated using pymatgen
data_PdSe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99528100
_cell_length_b 6.99528100
_cell_length_c 7.48924226
_cell_angle_alpha 74.70630578
_cell_angle_beta 74.70630578
_cell_angle_gamma 49.87075452
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe2O5
_chemical_formula_sum 'Pd2 Se4 O10'
_cell_volume 268.09012360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.52208600 0.74622000 0.68463700 1
Se Se3 1 0.25378000 0.47791400 0.81536300 1
Se Se4 1 0.74622000 0.52208600 0.18463700 1
Se Se5 1 0.47791400 0.25378000 0.31536300 1
O O6 1 0.90766600 0.34246900 0.37272700 1
O O7 1 0.65753100 0.09233400 0.12727300 1
O O8 1 0.09233400 0.65753100 0.62727300 1
O O9 1 0.34246900 0.90766600 0.87272700 1
O O10 1 0.46914300 0.53085700 0.25000000 1
O O11 1 0.53085700 0.46914300 0.75000000 1
O O12 1 0.34498700 0.90459200 0.50255300 1
O O13 1 0.09540800 0.65501300 0.99744700 1
O O14 1 0.65501300 0.09540800 0.49744700 1
O O15 1 0.90459200 0.34498700 0.00255300 1
| # generated using pymatgen
data_PdSe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68641600
_cell_length_b 5.89836200
_cell_length_c 7.48924226
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.91075331
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe2O5
_chemical_formula_sum 'Pd4 Se8 O20'
_cell_volume 536.18024653
_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
Pd Pd0 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.63415300 0.11206700 0.31536300 1.0
Se Se5 1 0.86584700 0.61206700 0.18463700 1.0
Se Se6 1 0.63415300 0.88793300 0.81536300 1.0
Se Se7 1 0.86584700 0.38793300 0.68463700 1.0
Se Se8 1 0.13415300 0.61206700 0.31536300 1.0
Se Se9 1 0.36584700 0.11206700 0.18463700 1.0
Se Se10 1 0.13415300 0.38793300 0.81536300 1.0
Se Se11 1 0.36584700 0.88793300 0.68463700 1.0
O O12 1 0.62506750 0.71740150 0.62727300 1.0
O O13 1 0.87493250 0.21740150 0.87272700 1.0
O O14 1 0.87493250 0.78259850 0.37272700 1.0
O O15 1 0.62506750 0.28259850 0.12727300 1.0
O O16 1 0.00000000 0.53085700 0.75000000 1.0
O O17 1 0.00000000 0.46914300 0.25000000 1.0
O O18 1 0.62478950 0.27980250 0.49744700 1.0
O O19 1 0.87521050 0.77980250 0.00255300 1.0
O O20 1 0.87521050 0.22019750 0.50255300 1.0
O O21 1 0.62478950 0.72019750 0.99744700 1.0
O O22 1 0.12506750 0.21740150 0.62727300 1.0
O O23 1 0.37493250 0.71740150 0.87272700 1.0
O O24 1 0.37493250 0.28259850 0.37272700 1.0
O O25 1 0.12506750 0.78259850 0.12727300 1.0
O O26 1 0.50000000 0.03085700 0.75000000 1.0
O O27 1 0.50000000 0.96914300 0.25000000 1.0
O O28 1 0.12478950 0.77980250 0.49744700 1.0
O O29 1 0.37521050 0.27980250 0.00255300 1.0
O O30 1 0.37521050 0.72019750 0.50255300 1.0
O O31 1 0.12478950 0.22019750 0.99744700 1.0
| [
[
0,
0,
3.74462113
],
[
0,
0,
0
],
[
0.6610117340673529,
4.440593368749789,
3.7773465362076273
],
[
3.6101927332346033,
1.6283280229109176,
5.611393322709716
],
[
-0.6610117340673529,
4.440593368749789,
0.03272540620762661
],
[
2.28... | [
[
5.898361998334503,
0,
3.611705070736367e-16
],
[
-2.9491809991672504,
6.068921391660706,
-1.8451235310826553
],
[
0,
0,
7.48924226
]
] | [
46,
46,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.084407 | 1.0753 | 0 | 15 | 15 | [
"O",
"Pd",
"Se"
] |
mp-1184533 | mp-1184533 | GdHoTl2 | # generated using pymatgen
data_GdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38592487
_cell_length_b 5.38592487
_cell_length_c 5.38592487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHoTl2
_chemical_formula_sum 'Gd1 Ho1 Tl2'
_cell_volume 110.47547453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61684800
_cell_length_b 7.61684800
_cell_length_c 7.61684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHoTl2
_chemical_formula_sum 'Gd4 Ho4 Tl8'
_cell_volume 441.90189761
_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
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.1095651735296004,
2.1987946207443043,
5.385924869999999
],
[
0,
0,
0
],
[
4.6643477602944,
3.2981919311164556,
8.078887305
],
[
1.5547825867648017,
1.0993973103721513,
2.692962435
]
] | [
[
4.664347760294401,
0,
2.6929624349999997
],
[
1.5547825867647989,
4.397589241488607,
2.692962435
],
[
0,
0,
5.385924869999999
]
] | [
64,
67,
81,
81
] | [
1,
1,
1
] | -0.352311 | 0 | 0 | 225 | 225 | [
"Gd",
"Ho",
"Tl"
] |
mp-1227613 | mp-1227613 | Ca4Ge3Au5 | # generated using pymatgen
data_Ca4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87316081
_cell_length_b 5.87316081
_cell_length_c 10.76666784
_cell_angle_alpha 85.44401583
_cell_angle_beta 85.44401583
_cell_angle_gamma 45.79473601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Ge3Au5
_chemical_formula_sum 'Ca4 Ge3 Au5'
_cell_volume 265.23494085
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68621500 0.68621500 0.68901700 1
Ca Ca1 1 0.18798200 0.18798200 0.18231500 1
Ca Ca2 1 0.39084300 0.39084300 0.89792800 1
Ca Ca3 1 0.89160500 0.89160500 0.39499000 1
Ge Ge4 1 0.17434600 0.17434600 0.48776100 1
Ge Ge5 1 0.98605100 0.98605100 0.66823000 1
Ge Ge6 1 0.48556400 0.48556400 0.18344900 1
Au Au7 1 0.68161100 0.68161100 0.99146400 1
Au Au8 1 0.38693100 0.38693100 0.60267700 1
Au Au9 1 0.90438300 0.90438300 0.10876300 1
Au Au10 1 0.09448400 0.09448400 0.87772600 1
Au Au11 1 0.60238400 0.60238400 0.38808100 1
| # generated using pymatgen
data_Ca4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82075000
_cell_length_b 4.57027800
_cell_length_c 10.76666784
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.94662076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Ge3Au5
_chemical_formula_sum 'Ca8 Ge6 Au10'
_cell_volume 530.46988167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68621500 0.00000000 0.31098300 1.0
Ca Ca1 1 0.68798200 0.50000000 0.81768500 1.0
Ca Ca2 1 0.89084300 0.50000000 0.10207200 1.0
Ca Ca3 1 0.89160500 0.00000000 0.60501000 1.0
Ca Ca4 1 0.18621500 0.50000000 0.31098300 1.0
Ca Ca5 1 0.18798200 0.00000000 0.81768500 1.0
Ca Ca6 1 0.39084300 0.00000000 0.10207200 1.0
Ca Ca7 1 0.39160500 0.50000000 0.60501000 1.0
Ge Ge8 1 0.67434600 0.50000000 0.51223900 1.0
Ge Ge9 1 0.98605100 0.00000000 0.33177000 1.0
Ge Ge10 1 0.98556400 0.50000000 0.81655100 1.0
Ge Ge11 1 0.17434600 0.00000000 0.51223900 1.0
Ge Ge12 1 0.48605100 0.50000000 0.33177000 1.0
Ge Ge13 1 0.48556400 0.00000000 0.81655100 1.0
Au Au14 1 0.68161100 0.00000000 0.00853600 1.0
Au Au15 1 0.88693100 0.50000000 0.39732300 1.0
Au Au16 1 0.90438300 0.00000000 0.89123700 1.0
Au Au17 1 0.59448400 0.50000000 0.12227400 1.0
Au Au18 1 0.60238400 0.00000000 0.61191900 1.0
Au Au19 1 0.18161100 0.50000000 0.00853600 1.0
Au Au20 1 0.38693100 0.00000000 0.39732300 1.0
Au Au21 1 0.40438300 0.50000000 0.89123700 1.0
Au Au22 1 0.09448400 0.00000000 0.12227400 1.0
Au Au23 1 0.10238400 0.50000000 0.61191900 1.0
| [
[
-1.8865574689528634e-15,
3.382742789982543,
7.125640904379672
],
[
2.2851390003261187,
3.3636937388491255,
1.671797471228571
],
[
2.285139000326119,
1.1767613325242587,
9.565843867863773
],
[
-1.3120947728975418e-15,
1.1685466313563673,
4.151588459850015... | [
[
4.570278000652239,
0,
2.7984881623561647e-16
],
[
-2.285139000326121,
5.390223863445579,
-0.4665236877696632
],
[
0,
0,
10.76666784
]
] | [
20,
20,
20,
20,
32,
32,
32,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.721328 | 0 | 0 | 8 | 8 | [
"Au",
"Ca",
"Ge"
] |
mp-1213936 | mp-1213936 | Ce2Sn3 | # generated using pymatgen
data_Ce2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43826800
_cell_length_b 8.41000023
_cell_length_c 11.16681854
_cell_angle_alpha 106.76587699
_cell_angle_beta 96.67224318
_cell_angle_gamma 100.28602222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Sn3
_chemical_formula_sum 'Ce8 Sn12'
_cell_volume 560.53312114
_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 0.33176300 0.03237800 0.74371600 1
Ce Ce1 1 0.66823700 0.96762200 0.25628400 1
Ce Ce2 1 0.95735500 0.25194500 0.05619900 1
Ce Ce3 1 0.04264500 0.74805500 0.94380100 1
Ce Ce4 1 0.55950600 0.43156800 0.33769300 1
Ce Ce5 1 0.44049400 0.56843200 0.66230700 1
Ce Ce6 1 0.12558200 0.75567900 0.38455800 1
Ce Ce7 1 0.87441800 0.24432100 0.61544200 1
Sn Sn8 1 0.04640100 0.35553600 0.37837200 1
Sn Sn9 1 0.95359900 0.64446400 0.62162800 1
Sn Sn10 1 0.35924900 0.16652100 0.50074800 1
Sn Sn11 1 0.64075100 0.83347900 0.49925200 1
Sn Sn12 1 0.43779900 0.17162300 0.05064100 1
Sn Sn13 1 0.56220100 0.82837700 0.94935900 1
Sn Sn14 1 0.32192800 0.60213300 0.14083100 1
Sn Sn15 1 0.67807200 0.39786700 0.85916900 1
Sn Sn16 1 0.21903100 0.40409100 0.86319000 1
Sn Sn17 1 0.78096900 0.59590900 0.13681000 1
Sn Sn18 1 0.17463800 0.03375400 0.22179900 1
Sn Sn19 1 0.82536200 0.96624600 0.77820100 1
| # generated using pymatgen
data_Ce2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43826800
_cell_length_b 8.41000023
_cell_length_c 11.16681854
_cell_angle_alpha 106.76587699
_cell_angle_beta 96.67224318
_cell_angle_gamma 100.28602222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Sn3
_chemical_formula_sum 'Ce8 Sn12'
_cell_volume 560.53312091
_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 0.33176300 0.03237800 0.74371600 1.0
Ce Ce1 1 0.66823700 0.96762200 0.25628400 1.0
Ce Ce2 1 0.95735500 0.25194500 0.05619900 1.0
Ce Ce3 1 0.04264500 0.74805500 0.94380100 1.0
Ce Ce4 1 0.55950600 0.43156800 0.33769300 1.0
Ce Ce5 1 0.44049400 0.56843200 0.66230700 1.0
Ce Ce6 1 0.12558200 0.75567900 0.38455800 1.0
Ce Ce7 1 0.87441800 0.24432100 0.61544200 1.0
Sn Sn8 1 0.04640100 0.35553600 0.37837200 1.0
Sn Sn9 1 0.95359900 0.64446400 0.62162800 1.0
Sn Sn10 1 0.35924900 0.16652100 0.50074800 1.0
Sn Sn11 1 0.64075100 0.83347900 0.49925200 1.0
Sn Sn12 1 0.43779900 0.17162300 0.05064100 1.0
Sn Sn13 1 0.56220100 0.82837700 0.94935900 1.0
Sn Sn14 1 0.32192800 0.60213300 0.14083100 1.0
Sn Sn15 1 0.67807200 0.39786700 0.85916900 1.0
Sn Sn16 1 0.21903100 0.40409100 0.86319000 1.0
Sn Sn17 1 0.78096900 0.59590900 0.13681000 1.0
Sn Sn18 1 0.17463800 0.03375400 0.22179900 1.0
Sn Sn19 1 0.82536200 0.96624600 0.77820100 1.0
| [
[
2.0633697006767164,
0.25415827132082947,
7.9782152903731625
],
[
2.535550258855788,
7.5955628763976675,
0.014581399657320108
],
[
5.669533380834957,
1.9776979945619364,
-0.699803679121897
],
[
-1.0706134213024516,
5.87202315315656,
8.69260036915238
],
... | [
[
6.394661957770006,
0,
-0.7480596805556868
],
[
-1.7957419982375007,
7.849721147718497,
-2.4259621694138302
],
[
0,
0,
11.16681854
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.595313 | 0 | 0 | 2 | 2 | [
"Ce",
"Sn"
] |
mp-1078787 | mp-1078787 | Sm(AlAu)2 | # generated using pymatgen
data_Sm(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44579300
_cell_length_b 4.44579300
_cell_length_c 10.32100500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(AlAu)2
_chemical_formula_sum 'Sm2 Al4 Au4'
_cell_volume 203.99544202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.24734100 1
Sm Sm1 1 0.50000000 0.00000000 0.75265900 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.87005500 1
Al Al5 1 0.50000000 0.00000000 0.12994500 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
Au Au8 1 0.00000000 0.50000000 0.62906300 1
Au Au9 1 0.50000000 0.00000000 0.37093700 1
| # generated using pymatgen
data_Sm(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44579300
_cell_length_b 4.44579300
_cell_length_c 10.32100500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(AlAu)2
_chemical_formula_sum 'Sm2 Al4 Au4'
_cell_volume 203.99544202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.24734100 1.0
Sm Sm1 1 0.50000000 0.00000000 0.75265900 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.87005500 1.0
Al Al5 1 0.50000000 0.00000000 0.12994500 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.00000000 0.50000000 0.62906300 1.0
Au Au9 1 0.50000000 0.00000000 0.37093700 1.0
| [
[
-1.3611315417804271e-16,
2.2228965,
2.552807697705
],
[
2.2228965,
0,
7.7681973022949995
],
[
0,
0,
5.1605025
],
[
2.2228965,
2.2228965,
5.1605025
],
[
-1.3611315417804271e-16,
2.2228965,
8.979842005275
],
[
2.2228965,
0,
... | [
[
4.445793,
0,
2.7222630835608542e-16
],
[
-2.7222630835608542e-16,
4.445793,
2.7222630835608542e-16
],
[
0,
0,
10.321005
]
] | [
62,
62,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.737939 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Sm"
] |
mp-1219704 | mp-1219704 | PrSmSeS | # generated using pymatgen
data_PrSmSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14875400
_cell_length_b 4.14875400
_cell_length_c 5.85223000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmSeS
_chemical_formula_sum 'Pr1 Sm1 Se1 S1'
_cell_volume 100.72951767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_PrSmSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14875400
_cell_length_b 4.14875400
_cell_length_c 5.85223000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmSeS
_chemical_formula_sum 'Pr1 Sm1 Se1 S1'
_cell_volume 100.72951767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Se Se2 1 0.50000000 0.50000000 0.00000000 1.0
S S3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.074377,
2.074377,
2.9261150000000002
],
[
2.074377,
2.074377,
2.540379153274889e-16
],
[
0,
0,
2.926115
]
] | [
[
4.148754,
0,
2.540379153274889e-16
],
[
-2.540379153274889e-16,
4.148754,
2.540379153274889e-16
],
[
0,
0,
5.85223
]
] | [
59,
62,
34,
16
] | [
1,
1,
1
] | -2.131147 | 0 | 0.042204 | 123 | 123 | [
"Pr",
"S",
"Se",
"Sm"
] |
mp-863741 | mp-863741 | Pm2PdRu | # generated using pymatgen
data_Pm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01406732
_cell_length_b 5.01406732
_cell_length_c 5.01406732
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PdRu
_chemical_formula_sum 'Pm2 Pd1 Ru1'
_cell_volume 89.13648061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09096201
_cell_length_b 7.09096201
_cell_length_c 7.09096201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PdRu
_chemical_formula_sum 'Pm8 Pd4 Ru4'
_cell_volume 356.54592342
_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 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.342309675405358,
3.070476617491084,
7.521100979999999
],
[
1.4474365584684525,
1.0234922058303617,
2.5070336600000003
],
[
2.894873116936905,
2.0469844116607225,
5.01406732
],
[
0,
0,
0
]
] | [
[
4.342309675405358,
0,
2.5070336600000003
],
[
1.4474365584684523,
4.093968823321445,
2.50703366
],
[
0,
0,
5.014067319999999
]
] | [
61,
61,
46,
44
] | [
1,
1,
1
] | -0.480951 | 0 | 0 | 225 | 225 | [
"Pm",
"Pd",
"Ru"
] |
mp-1103795 | mp-1103795 | Eu2Zn3Ge | # generated using pymatgen
data_Eu2Zn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55334500
_cell_length_b 7.49005300
_cell_length_c 7.75244700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Zn3Ge
_chemical_formula_sum 'Eu4 Zn6 Ge2'
_cell_volume 264.39561861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74896400 0.54966300 1
Eu Eu1 1 0.00000000 0.24896400 0.45033700 1
Eu Eu2 1 0.50000000 0.75287300 0.95934300 1
Eu Eu3 1 0.50000000 0.25287300 0.04065700 1
Zn Zn4 1 0.00000000 0.06081800 0.83884700 1
Zn Zn5 1 0.00000000 0.56081800 0.16115300 1
Zn Zn6 1 0.00000000 0.44449000 0.83731300 1
Zn Zn7 1 0.00000000 0.94449000 0.16268700 1
Zn Zn8 1 0.50000000 0.43567500 0.66723200 1
Zn Zn9 1 0.50000000 0.93567500 0.33276800 1
Ge Ge10 1 0.50000000 0.05717900 0.65947100 1
Ge Ge11 1 0.50000000 0.55717900 0.34052900 1
| # generated using pymatgen
data_Eu2Zn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55334500
_cell_length_b 7.49005300
_cell_length_c 7.75244700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Zn3Ge
_chemical_formula_sum 'Eu4 Zn6 Ge2'
_cell_volume 264.39561861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74896400 0.45033700 1.0
Eu Eu1 1 0.00000000 0.24896400 0.54966300 1.0
Eu Eu2 1 0.50000000 0.75287300 0.04065700 1.0
Eu Eu3 1 0.50000000 0.25287300 0.95934300 1.0
Zn Zn4 1 0.00000000 0.06081800 0.16115300 1.0
Zn Zn5 1 0.00000000 0.56081800 0.83884700 1.0
Zn Zn6 1 0.00000000 0.44449000 0.16268700 1.0
Zn Zn7 1 0.00000000 0.94449000 0.83731300 1.0
Zn Zn8 1 0.50000000 0.43567500 0.33276800 1.0
Zn Zn9 1 0.50000000 0.93567500 0.66723200 1.0
Ge Ge10 1 0.50000000 0.05717900 0.34052900 1.0
Ge Ge11 1 0.50000000 0.55717900 0.65947100 1.0
| [
[
-3.43499959419454e-16,
5.609780055091999,
4.2612332753610005
],
[
-1.1418322362210326e-16,
1.8647535550919998,
3.491213724639
],
[
2.2766724999999997,
5.639058672269,
7.4372557623210005
],
[
2.2766725,
1.8940321722690001,
0.31519123767900026
],
[
... | [
[
4.553345,
0,
2.7881196898318026e-16
],
[
-4.586334715947015e-16,
7.490053,
4.586334715947015e-16
],
[
0,
0,
7.752447
]
] | [
63,
63,
63,
63,
30,
30,
30,
30,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.42293 | 0 | 0.009173 | 26 | 26 | [
"Eu",
"Ge",
"Zn"
] |
mp-862937 | mp-862937 | PmMgZn2 | # generated using pymatgen
data_PmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92706207
_cell_length_b 4.92706207
_cell_length_c 4.92706207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgZn2
_chemical_formula_sum 'Pm1 Mg1 Zn2'
_cell_volume 84.57638183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96791800
_cell_length_b 6.96791800
_cell_length_c 6.96791800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgZn2
_chemical_formula_sum 'Pm4 Mg4 Zn8'
_cell_volume 338.30552763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.8446406124284933,
2.011464667086842,
4.927062069999998
],
[
1.4223203062142469,
1.0057323335434205,
2.463531034999999
],
[
4.266960918642741,
3.017197000630263,
7.390593104999999
]
] | [
[
4.266960918642742,
0,
2.4635310349999995
],
[
1.422320306214246,
4.022929334173684,
2.463531035
],
[
0,
0,
4.927062069999999
]
] | [
61,
12,
30,
30
] | [
1,
1,
1
] | -0.351604 | 0 | 0 | 225 | 225 | [
"Mg",
"Pm",
"Zn"
] |
mp-753199 | mp-753199 | Li3Cu2F8 | # generated using pymatgen
data_Li3Cu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44892400
_cell_length_b 5.77589362
_cell_length_c 6.04605406
_cell_angle_alpha 62.05737526
_cell_angle_beta 68.02274676
_cell_angle_gamma 68.04274443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu2F8
_chemical_formula_sum 'Li3 Cu2 F8'
_cell_volume 151.23692504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94132000 0.93555700 0.04009300 1
Li Li1 1 0.11317700 0.18721600 0.48492700 1
Li Li2 1 0.90667400 0.82049200 0.53642700 1
Cu Cu3 1 0.52892500 0.51066800 0.23952300 1
Cu Cu4 1 0.47369700 0.49590700 0.75423400 1
F F5 1 0.33446100 0.34230400 0.60624900 1
F F6 1 0.34439800 0.33805900 0.15704000 1
F F7 1 0.79320200 0.21505200 0.76304700 1
F F8 1 0.82530800 0.19560000 0.28357700 1
F F9 1 0.16739600 0.80028200 0.72078600 1
F F10 1 0.21229500 0.80180500 0.22810500 1
F F11 1 0.65403200 0.66855800 0.85394100 1
F F12 1 0.70529200 0.68832200 0.33205100 1
| # generated using pymatgen
data_Li3Cu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44892400
_cell_length_b 5.77589362
_cell_length_c 6.04605406
_cell_angle_alpha 62.05737526
_cell_angle_beta 68.02274676
_cell_angle_gamma 68.04274443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu2F8
_chemical_formula_sum 'Li3 Cu2 F8'
_cell_volume 151.23692499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94132000 0.93555700 0.04009300 1.0
Li Li1 1 0.11317700 0.18721600 0.48492700 1.0
Li Li2 1 0.90667400 0.82049200 0.53642700 1.0
Cu Cu3 1 0.52892500 0.51066800 0.23952300 1.0
Cu Cu4 1 0.47369700 0.49590700 0.75423400 1.0
F F5 1 0.33446100 0.34230400 0.60624900 1.0
F F6 1 0.34439800 0.33805900 0.15704000 1.0
F F7 1 0.79320200 0.21505200 0.76304700 1.0
F F8 1 0.82530800 0.19560000 0.28357700 1.0
F F9 1 0.16739600 0.80028200 0.72078600 1.0
F F10 1 0.21229500 0.80180500 0.22810500 1.0
F F11 1 0.65403200 0.66855800 0.85394100 1.0
F F12 1 0.70529200 0.68832200 0.33205100 1.0
| [
[
5.913439452473262,
4.631373780780088,
4.694035293641644
],
[
0.8034053144852872,
0.9267925671471914,
3.66938694542961
],
[
5.596076058043823,
4.06175693852947,
7.312822949029509
],
[
3.3041712081865793,
2.528006723142904,
3.908879083459117
],
[
3... | [
[
5.05296432888396,
0,
2.0391969617479986
],
[
1.2366783321681227,
4.950391885026875,
2.7065095597397466
],
[
0,
0,
6.04605406
]
] | [
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.377049 | 0 | 0.055747 | 1 | 1 | [
"Cu",
"F",
"Li"
] |
mp-769253 | mp-769253 | Dy2SeO2 | # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65907459
_cell_length_b 6.65907459
_cell_length_c 6.65907459
_cell_angle_alpha 146.50539920
_cell_angle_beta 146.50539920
_cell_angle_gamma 48.09668188
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2SeO2
_chemical_formula_sum 'Dy2 Se1 O2'
_cell_volume 89.55898876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34338800 0.34338800 0.00000000 1
Dy Dy1 1 0.65661200 0.65661200 0.00000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83764000
_cell_length_b 3.83764000
_cell_length_c 12.16216001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2SeO2
_chemical_formula_sum 'Dy4 Se2 O4'
_cell_volume 179.11797781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65661200 1.0
Dy Dy1 1 0.50000000 0.50000000 0.84338800 1.0
Dy Dy2 1 0.50000000 0.50000000 0.15661200 1.0
Dy Dy3 1 0.00000000 0.00000000 0.34338800 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
1.147640100879519,
1.2567210151732067,
3.8138417133931193
],
[
2.1944688280274867,
2.403048735584556,
0.6335921167995462
],
[
0,
0,
0
],
[
2.6729603653243186,
0.9149424376894406,
2.22371691513458
],
[
0.669148563582686,
2.744827313068322,
... | [
[
3.6748662661951355,
0,
-1.1058203798271724
],
[
-0.3327573372881304,
3.6597697507577625,
-1.1058203799801622
],
[
0,
0,
6.65907459
]
] | [
66,
66,
34,
8,
8
] | [
1,
1,
1
] | -3.451564 | 2.1118 | 0.042297 | 139 | 139 | [
"Dy",
"Se",
"O"
] |
mvc-14220 | mvc-14220 | MgMoF5 | # generated using pymatgen
data_MgMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52094424
_cell_length_b 5.52094424
_cell_length_c 7.73243475
_cell_angle_alpha 69.46001040
_cell_angle_beta 69.46001040
_cell_angle_gamma 72.85107742
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF5
_chemical_formula_sum 'Mg2 Mo2 F10'
_cell_volume 202.67348883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51630100 0.48369900 0.75000000 1
Mg Mg1 1 0.48369900 0.51630100 0.25000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.13915200 0.86084800 0.25000000 1
F F5 1 0.86084800 0.13915200 0.75000000 1
F F6 1 0.22827400 0.28947800 0.36525100 1
F F7 1 0.71052200 0.77172600 0.13474900 1
F F8 1 0.69787500 0.32130000 0.05257000 1
F F9 1 0.67870000 0.30212500 0.44743000 1
F F10 1 0.30212500 0.67870000 0.94743000 1
F F11 1 0.32130000 0.69787500 0.55257000 1
F F12 1 0.28947800 0.22827400 0.86525100 1
F F13 1 0.77172600 0.71052200 0.63474900 1
| # generated using pymatgen
data_MgMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88462601
_cell_length_b 6.55642600
_cell_length_c 7.73243475
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.85232203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF5
_chemical_formula_sum 'Mg4 Mo4 F20'
_cell_volume 405.34697816
_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 0.00000000 0.48369900 0.25000000 1.0
Mg Mg1 1 0.00000000 0.51630100 0.75000000 1.0
Mg Mg2 1 0.50000000 0.98369900 0.25000000 1.0
Mg Mg3 1 0.50000000 0.01630100 0.75000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.86084800 0.75000000 1.0
F F9 1 0.00000000 0.13915200 0.25000000 1.0
F F10 1 0.75887600 0.53060200 0.63474900 1.0
F F11 1 0.24112400 0.53060200 0.86525100 1.0
F F12 1 0.00958750 0.31171250 0.94743000 1.0
F F13 1 0.99041250 0.31171250 0.55257000 1.0
F F14 1 0.99041250 0.68828750 0.05257000 1.0
F F15 1 0.00958750 0.68828750 0.44743000 1.0
F F16 1 0.75887600 0.46939800 0.13474900 1.0
F F17 1 0.24112400 0.46939800 0.36525100 1.0
F F18 1 0.50000000 0.36084800 0.75000000 1.0
F F19 1 0.50000000 0.63915200 0.25000000 1.0
F F20 1 0.25887600 0.03060200 0.63474900 1.0
F F21 1 0.74112400 0.03060200 0.86525100 1.0
F F22 1 0.50958750 0.81171250 0.94743000 1.0
F F23 1 0.49041250 0.81171250 0.55257000 1.0
F F24 1 0.49041250 0.18828750 0.05257000 1.0
F F25 1 0.50958750 0.18828750 0.44743000 1.0
F F26 1 0.25887600 0.96939800 0.13474900 1.0
F F27 1 0.74112400 0.96939800 0.36525100 1.0
| [
[
3.159057196750474,
2.452270275446186,
3.8701929608644017
],
[
3.023519207034236,
2.6175567770103743,
7.736410335864401
],
[
0,
0,
0
],
[
0,
0,
3.866217375
],
[
1.5911160494745569,
4.364350478453125,
7.736410335864402
],
[
4.591460... | [
[
5.169964199012746,
0,
1.9370842733644016
],
[
1.0126122047719632,
5.06982705245656,
1.9370842733644016
],
[
0,
0,
7.73243475
]
] | [
12,
12,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.162284 | 3.7858 | 0.059698 | 15 | 15 | [
"F",
"Mg",
"Mo"
] |
mp-9117 | mp-9117 | Sr2YTlCu2O7 | # generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82515600
_cell_length_b 3.82515600
_cell_length_c 12.18981200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlCu2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Cu2 O7'
_cell_volume 178.35911581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.79378900 1
Sr Sr1 1 0.50000000 0.50000000 0.20621100 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.63820000 1
Cu Cu5 1 0.00000000 0.00000000 0.36180000 1
O O6 1 0.50000000 0.00000000 0.61990100 1
O O7 1 0.00000000 0.50000000 0.61990100 1
O O8 1 0.50000000 0.00000000 0.38009900 1
O O9 1 0.00000000 0.50000000 0.38009900 1
O O10 1 0.00000000 0.00000000 0.82599100 1
O O11 1 0.00000000 0.00000000 0.17400900 1
O O12 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82515600
_cell_length_b 3.82515600
_cell_length_c 12.18981200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YTlCu2O7
_chemical_formula_sum 'Sr2 Y1 Tl1 Cu2 O7'
_cell_volume 178.35911581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.79378900 1.0
Sr Sr1 1 0.50000000 0.50000000 0.20621100 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.63820000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.36180000 1.0
O O6 1 0.50000000 0.00000000 0.61990100 1.0
O O7 1 0.00000000 0.50000000 0.61990100 1.0
O O8 1 0.50000000 0.00000000 0.38009900 1.0
O O9 1 0.00000000 0.50000000 0.38009900 1.0
O O10 1 0.00000000 0.00000000 0.82599100 1.0
O O11 1 0.00000000 0.00000000 0.17400900 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.9125779999999997,
1.912578,
9.676138677668
],
[
1.9125779999999997,
1.912578,
2.5136733223320005
],
[
1.9125779999999997,
1.912578,
6.094906
],
[
0,
0,
0
],
[
0,
0,
7.779538018399999
],
[
0,
0,
4.4102739816000005
],
... | [
[
3.825156,
0,
2.342232525819646e-16
],
[
-2.342232525819646e-16,
3.825156,
2.342232525819646e-16
],
[
0,
0,
12.189812
]
] | [
38,
38,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.244929 | 0 | 0.013935 | 123 | 123 | [
"Cu",
"O",
"Sr",
"Tl",
"Y"
] |
mp-715574 | mp-715574 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28101600
_cell_length_b 5.30810400
_cell_length_c 10.47673203
_cell_angle_alpha 82.98077245
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 291.48454482
_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
Mo Mo0 1 0.25323600 0.08647800 0.04011500 1
Mo Mo1 1 0.74676400 0.58647800 0.04011500 1
Mo Mo2 1 0.75615900 0.18541200 0.54112300 1
Mo Mo3 1 0.24384100 0.68541200 0.54112300 1
O O4 1 0.48338600 0.97516000 0.51025600 1
O O5 1 0.51661400 0.47516000 0.51025600 1
O O6 1 0.50216500 0.33014700 0.99092800 1
O O7 1 0.49783500 0.83014700 0.99092800 1
O O8 1 0.73321300 0.55065700 0.20396100 1
O O9 1 0.26678700 0.05065700 0.20396100 1
O O10 1 0.00730300 0.45918300 0.48668000 1
O O11 1 0.99269700 0.95918300 0.48668000 1
O O12 1 0.78819200 0.14358800 0.70409100 1
O O13 1 0.21180800 0.64358800 0.70409100 1
O O14 1 0.99218300 0.32057600 0.00204500 1
O O15 1 0.00781700 0.82057600 0.00204500 1
| # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30810400
_cell_length_b 5.28101600
_cell_length_c 10.47673203
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.01922755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 291.48454486
_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
Mo Mo0 1 0.91352200 0.25323600 0.04011500 1.0
Mo Mo1 1 0.41352200 0.74676400 0.04011500 1.0
Mo Mo2 1 0.81458800 0.75615900 0.54112300 1.0
Mo Mo3 1 0.31458800 0.24384100 0.54112300 1.0
O O4 1 0.02484000 0.48338600 0.51025600 1.0
O O5 1 0.52484000 0.51661400 0.51025600 1.0
O O6 1 0.66985300 0.50216500 0.99092800 1.0
O O7 1 0.16985300 0.49783500 0.99092800 1.0
O O8 1 0.44934300 0.73321300 0.20396100 1.0
O O9 1 0.94934300 0.26678700 0.20396100 1.0
O O10 1 0.54081700 0.00730300 0.48668000 1.0
O O11 1 0.04081700 0.99269700 0.48668000 1.0
O O12 1 0.85641200 0.78819200 0.70409100 1.0
O O13 1 0.35641200 0.21180800 0.70409100 1.0
O O14 1 0.67942400 0.99218300 0.00204500 1.0
O O15 1 0.17942400 0.00781700 0.00204500 1.0
| [
[
3.9436726322239997,
4.812726966058908,
-0.17229395287484406
],
[
1.3373433677759994,
2.1785665593807395,
0.15203762220396871
],
[
1.2877282224559992,
4.2915109147103125,
5.140807448109091
],
[
3.9932877775440003,
1.6573505080321436,
5.465139023187904
]... | [
[
5.281016,
0,
3.2336896703229793e-16
],
[
-3.22591611047911e-16,
5.268320813356338,
-0.6486631501576254
],
[
0,
0,
10.47673203
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.86518 | 0.7256 | 0.059394 | 7 | 7 | [
"Mo",
"O"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.