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-1102227 | mp-1102227 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06931100
_cell_length_b 5.06931100
_cell_length_c 7.23202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 185.84795660
_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
C C0 1 0.98879200 0.01120800 0.75000000 1
C C1 1 0.01120800 0.98879200 0.25000000 1
C C2 1 0.51120800 0.51120800 0.50000000 1
C C3 1 0.48879200 0.48879200 0.00000000 1
O O4 1 0.67498600 0.34760700 0.49267100 1
O O5 1 0.32501400 0.65239300 0.99267100 1
O O6 1 0.84760700 0.82501400 0.24267100 1
O O7 1 0.15239300 0.17498600 0.74267100 1
O O8 1 0.65239300 0.32501400 0.00732900 1
O O9 1 0.34760700 0.67498600 0.50732900 1
O O10 1 0.82501400 0.84760700 0.75732900 1
O O11 1 0.17498600 0.15239300 0.25732900 1
| # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06931100
_cell_length_b 5.06931100
_cell_length_c 7.23202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 185.84795660
_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
C C0 1 0.98879200 0.01120800 0.75000000 1.0
C C1 1 0.01120800 0.98879200 0.25000000 1.0
C C2 1 0.51120800 0.51120800 0.50000000 1.0
C C3 1 0.48879200 0.48879200 0.00000000 1.0
O O4 1 0.67498600 0.34760700 0.49267100 1.0
O O5 1 0.32501400 0.65239300 0.99267100 1.0
O O6 1 0.84760700 0.82501400 0.24267100 1.0
O O7 1 0.15239300 0.17498600 0.74267100 1.0
O O8 1 0.65239300 0.32501400 0.00732900 1.0
O O9 1 0.34760700 0.67498600 0.50732900 1.0
O O10 1 0.82501400 0.84760700 0.75732900 1.0
O O11 1 0.17498600 0.15239300 0.25732900 1.0
| [
[
5.012494162312,
0.05681683768799999,
5.42401875
],
[
0.05681683768799969,
5.012494162312,
1.8080062500000003
],
[
2.591472337688,
2.591472337688,
3.6160125000000005
],
[
2.477838662312,
2.477838662312,
3.03447718660395e-16
],
[
3.4217139546459996... | [
[
5.069311,
0,
3.104057745016234e-16
],
[
-3.104057745016234e-16,
5.069311,
3.104057745016234e-16
],
[
0,
0,
7.232025
]
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.753312 | 6.4314 | 0.016812 | 92 | 92 | [
"C",
"O"
] |
mp-579556 | mp-579556 | CsHoZnTe3 | # generated using pymatgen
data_CsHoZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00359149
_cell_length_b 9.00359149
_cell_length_c 11.70792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.55635226
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoZnTe3
_chemical_formula_sum 'Cs2 Ho2 Zn2 Te6'
_cell_volume 452.05012040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25285500 0.74714500 0.75000000 1
Cs Cs1 1 0.74714500 0.25285500 0.25000000 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.46303100 0.53696900 0.25000000 1
Zn Zn5 1 0.53696900 0.46303100 0.75000000 1
Te Te6 1 0.94152100 0.05847900 0.75000000 1
Te Te7 1 0.61752000 0.38248000 0.94295500 1
Te Te8 1 0.38248000 0.61752000 0.44295500 1
Te Te9 1 0.38248000 0.61752000 0.05704500 1
Te Te10 1 0.05847900 0.94152100 0.25000000 1
Te Te11 1 0.61752000 0.38248000 0.55704500 1
| # generated using pymatgen
data_CsHoZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42394400
_cell_length_b 17.45529600
_cell_length_c 11.70792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoZnTe3
_chemical_formula_sum 'Cs4 Ho4 Zn4 Te12'
_cell_volume 904.10024043
_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 0.50000000 0.24714500 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25285500 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74714500 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75285500 0.75000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.50000000 0.03696900 0.75000000 1.0
Zn Zn9 1 0.00000000 0.46303100 0.25000000 1.0
Zn Zn10 1 0.00000000 0.53696900 0.75000000 1.0
Zn Zn11 1 0.50000000 0.96303100 0.25000000 1.0
Te Te12 1 0.00000000 0.05847900 0.25000000 1.0
Te Te13 1 0.00000000 0.38248000 0.05704500 1.0
Te Te14 1 0.50000000 0.11752000 0.55704500 1.0
Te Te15 1 0.50000000 0.11752000 0.94295500 1.0
Te Te16 1 0.50000000 0.44152100 0.75000000 1.0
Te Te17 1 0.00000000 0.38248000 0.44295500 1.0
Te Te18 1 0.50000000 0.55847900 0.25000000 1.0
Te Te19 1 0.50000000 0.88248000 0.05704500 1.0
Te Te20 1 0.00000000 0.61752000 0.55704500 1.0
Te Te21 1 0.00000000 0.61752000 0.94295500 1.0
Te Te22 1 0.00000000 0.94152100 0.75000000 1.0
Te Te23 1 0.50000000 0.88248000 0.44295500 1.0
| [
[
2.2119719993578815,
4.31398912938064,
2.92698
],
[
2.9569169768247627e-16,
4.413658869528179,
8.780940000000001
],
[
0,
0,
0
],
[
0,
0,
5.85396
],
[
2.2119719993578815,
0.6453048377433201,
8.780940000000001
],
[
1.3819157989639307... | [
[
4.423943998715763,
0,
1.253201340287025e-15
],
[
-2.2119719993578815,
8.72764799890882,
5.513109749529424e-16
],
[
0,
0,
11.70792
]
] | [
55,
55,
67,
67,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.300748 | 1.3765 | 0 | 63 | 63 | [
"Cs",
"Ho",
"Te",
"Zn"
] |
mp-676077 | mp-676077 | Ce3Nd2O9 | # generated using pymatgen
data_Ce3Nd2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.21633461
_cell_length_b 14.21633461
_cell_length_c 14.21633461
_cell_angle_alpha 164.23017157
_cell_angle_beta 164.23017157
_cell_angle_gamma 22.37345519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Nd2O9
_chemical_formula_sum 'Ce3 Nd2 O9'
_cell_volume 212.17649123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65226900 0.15226900 0.50000000 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.84773100 0.34773100 0.50000000 1
Nd Nd3 1 0.44270600 0.94270600 0.50000000 1
Nd Nd4 1 0.05729400 0.55729400 0.50000000 1
O O5 1 0.10820700 0.10820700 0.00000000 1
O O6 1 0.69815400 0.69815400 0.00000000 1
O O7 1 0.30184600 0.30184600 0.00000000 1
O O8 1 0.89179300 0.89179300 0.00000000 1
O O9 1 0.40226300 0.40226300 0.00000000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.59773700 0.59773700 0.00000000 1
O O12 1 0.20414600 0.20414600 0.00000000 1
O O13 1 0.79585400 0.79585400 0.00000000 1
| # generated using pymatgen
data_Ce3Nd2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90050000
_cell_length_b 3.90050000
_cell_length_c 27.89245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Nd2O9
_chemical_formula_sum 'Ce6 Nd4 O18'
_cell_volume 424.35298261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.84773100 1.0
Ce Ce1 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.65226900 1.0
Ce Ce3 1 0.00000000 0.50000000 0.34773100 1.0
Ce Ce4 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.15226900 1.0
Nd Nd6 1 0.00000000 0.50000000 0.55729400 1.0
Nd Nd7 1 0.00000000 0.50000000 0.94270600 1.0
Nd Nd8 1 0.50000000 0.00000000 0.05729400 1.0
Nd Nd9 1 0.50000000 0.00000000 0.44270600 1.0
O O10 1 0.00000000 0.00000000 0.89179300 1.0
O O11 1 0.50000000 0.50000000 0.80184600 1.0
O O12 1 0.00000000 0.00000000 0.69815400 1.0
O O13 1 0.50000000 0.50000000 0.60820700 1.0
O O14 1 0.00000000 0.00000000 0.59773700 1.0
O O15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.50000000 0.50000000 0.90226300 1.0
O O17 1 0.00000000 0.00000000 0.79585400 1.0
O O18 1 0.50000000 0.50000000 0.70414600 1.0
O O19 1 0.50000000 0.50000000 0.39179300 1.0
O O20 1 0.00000000 0.00000000 0.30184600 1.0
O O21 1 0.50000000 0.50000000 0.19815400 1.0
O O22 1 0.00000000 0.00000000 0.10820700 1.0
O O23 1 0.50000000 0.50000000 0.09773700 1.0
O O24 1 0.50000000 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.00000000 0.40226300 1.0
O O26 1 0.50000000 0.50000000 0.29585400 1.0
O O27 1 0.00000000 0.00000000 0.20414600 1.0
| [
[
2.508837641729701,
0.5882018130079623,
3.8989177399173975
],
[
0.910326584947576,
2.897184323506241,
6.573082113547964
],
[
3.249544324631135,
1.3432544026628654,
9.247246487660995
],
[
1.6405893574312493,
3.641590726500366,
11.845999814495858
],
[
... | [
[
3.86362318229684,
0,
-0.535085191090187
],
[
-0.07410561416884517,
3.8629124313416554,
-0.5350851915726527
],
[
0,
0,
14.21633461
]
] | [
58,
58,
58,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.822192 | 2.1083 | 0.053802 | 119 | 119 | [
"Ce",
"Nd",
"O"
] |
mp-1225070 | mp-1225070 | Er2CuSi3 | # generated using pymatgen
data_Er2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48500079
_cell_length_b 7.48500079
_cell_length_c 7.48500079
_cell_angle_alpha 149.52275204
_cell_angle_beta 148.51235902
_cell_angle_gamma 44.39092532
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuSi3
_chemical_formula_sum 'Er2 Cu1 Si3'
_cell_volume 110.76414419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75266500 0.25266500 0.50000000 1
Er Er1 1 0.99770400 0.99770400 0.00000000 1
Cu Cu2 1 0.16405000 0.66405000 0.50000000 1
Si Si3 1 0.58792600 0.58792600 0.00000000 1
Si Si4 1 0.32703200 0.82703200 0.50000000 1
Si Si5 1 0.42062200 0.42062200 0.00000000 1
| # generated using pymatgen
data_Er2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93471000
_cell_length_b 4.06191000
_cell_length_c 13.86073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuSi3
_chemical_formula_sum 'Er4 Cu2 Si6'
_cell_volume 221.52828859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.00000000 0.24733500 1.0
Er Er1 1 0.00000000 0.00000000 0.00229600 1.0
Er Er2 1 0.00000000 0.50000000 0.74733500 1.0
Er Er3 1 0.50000000 0.50000000 0.50229600 1.0
Cu Cu4 1 0.00000000 0.50000000 0.33595000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.83595000 1.0
Si Si6 1 0.00000000 0.00000000 0.41207400 1.0
Si Si7 1 0.00000000 0.50000000 0.17296800 1.0
Si Si8 1 0.50000000 0.50000000 0.07937800 1.0
Si Si9 1 0.50000000 0.50000000 0.91207400 1.0
Si Si10 1 0.50000000 0.00000000 0.67296800 1.0
Si Si11 1 0.00000000 0.00000000 0.57937800 1.0
| [
[
2.7628946150510307,
0.9641067108814347,
2.6571140821069377
],
[
0.008027090608529887,
0.00894976047944585,
0.029466080474723197
],
[
1.024399309104645,
3.2585157982547357,
3.760395139679216
],
[
1.440659989294162,
1.6062559232609872,
5.288417093005782
... | [
[
3.796363746077001,
0,
-1.0341978063573567
],
[
-0.30024414305870367,
3.897979302894594,
-1.1021450302961047
],
[
0,
0,
7.485000789999999
]
] | [
68,
68,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.652966 | 0 | 0 | 44 | 44 | [
"Cu",
"Er",
"Si"
] |
mp-1227290 | mp-1227290 | BiSb | # generated using pymatgen
data_BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72361803
_cell_length_b 4.72361803
_cell_length_c 4.72361771
_cell_angle_alpha 56.88235607
_cell_angle_beta 56.88235607
_cell_angle_gamma 56.88236252
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSb
_chemical_formula_sum 'Bi1 Sb1'
_cell_volume 69.16578083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.76769600 0.76769600 0.76769600 1
Sb Sb1 1 0.23230400 0.23230400 0.23230400 1
| # generated using pymatgen
data_BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49930569
_cell_length_b 4.49930569
_cell_length_c 11.83561762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSb
_chemical_formula_sum 'Bi3 Sb3'
_cell_volume 207.49735176
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.66666667 0.33333333 0.10102933 1.0
Bi Bi1 1 0.33333333 0.66666667 0.43436267 1.0
Bi Bi2 1 0.00000000 0.00000000 0.76769600 1.0
Sb Sb3 1 0.00000000 0.00000000 0.23230400 1.0
Sb Sb4 1 0.66666667 0.33333333 0.56563733 1.0
Sb Sb5 1 0.33333333 0.66666667 0.89897067 1.0
| [
[
4.1103188957515435,
2.841319299872067,
6.582017938833972
],
[
1.2437781631774383,
0.8597802237311133,
2.427244184218137
]
] | [
[
3.956268679272144,
0,
2.1428222065260556
],
[
1.3978283796568371,
3.7010995236031805,
2.142822206526055
],
[
0,
0,
4.72361771
]
] | [
83,
51
] | [
1,
1,
1
] | -0.100862 | 0.1056 | 0 | 160 | 160 | [
"Bi",
"Sb"
] |
mp-1276209 | mp-1276209 | Na(CoO2)3 | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93931706
_cell_length_b 7.17011301
_cell_length_c 7.17070279
_cell_angle_alpha 73.02305625
_cell_angle_beta 96.34285248
_cell_angle_gamma 96.26392545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CoO2)3
_chemical_formula_sum 'Na2 Co6 O12'
_cell_volume 240.61001290
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24780300 0.08226400 0.41529300 1
Na Na1 1 0.75208200 0.58483000 0.91762800 1
Co Co2 1 0.00005700 0.33178300 0.66820700 1
Co Co3 1 0.49943600 0.83848600 0.16163700 1
Co Co4 1 0.99979900 0.66563400 0.33435800 1
Co Co5 1 0.50030500 0.16676800 0.83310000 1
Co Co6 1 0.49981500 0.49880700 0.50130000 1
Co Co7 1 0.00023200 0.00069000 0.99918300 1
O O8 1 0.88571400 0.91900100 0.25846300 1
O O9 1 0.36017100 0.41763200 0.75095900 1
O O10 1 0.63990100 0.24911400 0.58228500 1
O O11 1 0.11425800 0.74088200 0.08130700 1
O O12 1 0.35840300 0.09601400 0.07826500 1
O O13 1 0.85793300 0.58034200 0.58984800 1
O O14 1 0.35172600 0.74495600 0.42601700 1
O O15 1 0.85856500 0.25641800 0.91356800 1
O O16 1 0.14189500 0.08638400 0.74357300 1
O O17 1 0.64742900 0.57452700 0.25486000 1
O O18 1 0.14178300 0.41009700 0.41968900 1
O O19 1 0.64269300 0.92203500 0.90379100 1
| # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52624662
_cell_length_b 8.53256333
_cell_length_c 4.93931706
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.85133798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CoO2)3
_chemical_formula_sum 'Na4 Co12 O24'
_cell_volume 481.22035018
_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 0.75128300 0.50000000 0.25213950 1.0
Na Na1 1 0.24871700 0.50000000 0.74786050 1.0
Na Na2 1 0.25128300 0.00000000 0.25213950 1.0
Na Na3 1 0.74871700 0.00000000 0.74786050 1.0
Co Co4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.50000000 0.00000000 0.00000000 1.0
Co Co6 1 0.50000000 0.83215250 0.50000000 1.0
Co Co7 1 0.50000000 0.33334850 0.00000000 1.0
Co Co8 1 0.50000000 0.66665150 0.00000000 1.0
Co Co9 1 0.50000000 0.16784750 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
Co Co12 1 0.00000000 0.33215250 0.50000000 1.0
Co Co13 1 0.00000000 0.83334850 0.00000000 1.0
Co Co14 1 0.00000000 0.16665150 0.00000000 1.0
Co Co15 1 0.00000000 0.66784750 0.50000000 1.0
O O16 1 0.41132950 0.00000000 0.61422850 1.0
O O17 1 0.41576600 0.50000000 0.13977150 1.0
O O18 1 0.58423400 0.50000000 0.86022850 1.0
O O19 1 0.58867050 0.00000000 0.38577150 1.0
O O20 1 0.91292200 0.67538900 0.14153950 1.0
O O21 1 0.41496650 0.66176150 0.64200950 1.0
O O22 1 0.41292200 0.82461100 0.14153950 1.0
O O23 1 0.41496650 0.33823850 0.64200950 1.0
O O24 1 0.58503350 0.33823850 0.35799050 1.0
O O25 1 0.58707800 0.82461100 0.85846050 1.0
O O26 1 0.58503350 0.66176150 0.35799050 1.0
O O27 1 0.08707800 0.67538900 0.85846050 1.0
O O28 1 0.91132950 0.50000000 0.61422850 1.0
O O29 1 0.91576600 0.00000000 0.13977150 1.0
O O30 1 0.08423400 0.00000000 0.86022850 1.0
O O31 1 0.08867050 0.50000000 0.38577150 1.0
O O32 1 0.41292200 0.17538900 0.14153950 1.0
O O33 1 0.91496650 0.16176150 0.64200950 1.0
O O34 1 0.91292200 0.32461100 0.14153950 1.0
O O35 1 0.91496650 0.83823850 0.64200950 1.0
O O36 1 0.08503350 0.83823850 0.35799050 1.0
O O37 1 0.08707800 0.32461100 0.85846050 1.0
O O38 1 0.08503350 0.16176150 0.35799050 1.0
O O39 1 0.58707800 0.17538900 0.85846050 1.0
| [
[
1.7252964882365598,
6.272916342624329,
6.249334918883814
],
[
3.9222104944979184,
2.837773257197432,
1.870255558238135
],
[
0.3707528029791169,
4.567402106618245,
3.778185013914125
],
[
2.5413186733820856,
1.1039817661752687,
6.622328563247199
],
[
... | [
[
4.909081550824839,
0,
0.545684292020797
],
[
0.5544201738817178,
6.835207883993141,
2.0935787612512247
],
[
0,
0,
7.17070279
]
] | [
11,
11,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.344091 | 0.8506 | 0.029205 | 12 | 12 | [
"Co",
"Na",
"O"
] |
mp-5076 | mp-5076 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90598216
_cell_length_b 5.90598216
_cell_length_c 5.90598216
_cell_angle_alpha 120.76928913
_cell_angle_beta 120.76928913
_cell_angle_gamma 88.67263785
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr2 Zr2 O6'
_cell_volume 143.93138269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.69035500 0.19035500 0.88071000 1
O O5 1 0.19035500 0.30964500 0.50000000 1
O O6 1 0.80964500 0.69035500 0.50000000 1
O O7 1 0.30964500 0.80964500 0.11929000 1
O O8 1 0.75000000 0.75000000 0.00000000 1
O O9 1 0.25000000 0.25000000 0.00000000 1
| # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83717600
_cell_length_b 5.83717600
_cell_length_c 8.44850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr4 Zr4 O12'
_cell_volume 287.86276586
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Zr Zr4 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.69035500 0.19035500 0.50000000 1.0
O O9 1 0.19035500 0.30964500 0.50000000 1.0
O O10 1 0.80964500 0.69035500 0.50000000 1.0
O O11 1 0.30964500 0.80964500 0.50000000 1.0
O O12 1 0.50000000 0.50000000 0.25000000 1.0
O O13 1 0.00000000 0.00000000 0.25000000 1.0
O O14 1 0.19035500 0.69035500 0.00000000 1.0
O O15 1 0.69035500 0.80964500 0.00000000 1.0
O O16 1 0.30964500 0.19035500 0.00000000 1.0
O O17 1 0.80964500 0.30964500 0.00000000 1.0
O O18 1 0.00000000 0.00000000 0.75000000 1.0
O O19 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
0.03888390146669507,
3.6018110764303657,
0.06840535233060141
],
[
3.3960426619334223,
1.2006036921434553,
0.0684053521868373
],
[
1.7174632817000588,
2.4012073842869106,
-2.88458572774128
],
[
0,
0,
0
],
[
2.175719454014012,
3.888251105301952... | [
[
5.074622042166786,
0,
-2.884585727885044
],
[
-1.6396954787666687,
4.802414768573821,
-2.884585727597516
],
[
0,
0,
5.905982159999999
]
] | [
38,
38,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.649653 | 3.5595 | 0.012593 | 140 | 140 | [
"Sr",
"Zr",
"O"
] |
mp-1519527 | mp-1519527 | SrCaZr2O6 | # generated using pymatgen
data_SrCaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20421589
_cell_length_b 5.77197264
_cell_length_c 5.77197264
_cell_angle_alpha 89.55576438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaZr2O6
_chemical_formula_sum 'Sr1 Ca1 Zr2 O6'
_cell_volume 140.06205141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 -0.00000000 1
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Zr Zr2 1 0.00000000 0.00000000 0.50000000 1
Zr Zr3 1 -0.00000000 0.50000000 -0.00000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 -0.00000000 1
O O6 1 -0.00000000 0.32151349 0.67848651 1
O O7 1 -0.00000000 0.67848651 0.32151349 1
O O8 1 -0.00000000 0.81719454 0.81719454 1
O O9 1 -0.00000000 0.18280546 0.18280546 1
| # generated using pymatgen
data_SrCaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13109610
_cell_length_b 8.19438520
_cell_length_c 4.20421589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaZr2O6
_chemical_formula_sum 'Sr2 Ca2 Zr4 O12'
_cell_volume 280.12410289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr4 1 0.25000000 0.75000000 0.00000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.00000000 1.0
Zr Zr6 1 0.75000000 0.25000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.00000000 1.0
O O8 1 0.25000000 0.75000000 0.50000000 1.0
O O9 1 0.25000000 0.25000000 0.50000000 1.0
O O10 1 0.32151349 0.00000000 0.00000000 1.0
O O11 1 0.67848651 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.31719454 0.00000000 1.0
O O13 1 0.50000000 0.68280546 0.00000000 1.0
O O14 1 0.75000000 0.25000000 0.50000000 1.0
O O15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.82151349 0.50000000 0.00000000 1.0
O O17 1 0.17848651 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.81719454 0.00000000 1.0
O O19 1 0.00000000 0.18280546 0.00000000 1.0
| [
[
2.102107945,
0,
1.2871698831532354e-16
],
[
2.102107945,
2.885899575172239,
2.908362227754442
],
[
0,
0,
2.88598632
],
[
-1.7671038386976944e-16,
2.885899575172239,
0.022375907754441513
],
[
2.102107945,
0,
2.88598632
],
[
2.10210... | [
[
4.20421589,
0,
2.574339766306471e-16
],
[
-3.534207677395389e-16,
5.771799150344478,
0.044751815508883026
],
[
0,
0,
5.77197264
]
] | [
38,
20,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.610479 | 3.1592 | 0.055732 | 65 | 65 | [
"Ca",
"O",
"Sr",
"Zr"
] |
mp-756142 | mp-756142 | La2Th5O13 | # generated using pymatgen
data_La2Th5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 23.09422078
_cell_length_b 23.09422078
_cell_length_c 23.09422039
_cell_angle_alpha 9.88192825
_cell_angle_beta 9.88192825
_cell_angle_gamma 9.88192900
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Th5O13
_chemical_formula_sum 'La2 Th5 O13'
_cell_volume 314.95128491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00127300 0.00127300 0.00127300 1
La La1 1 0.28340600 0.28340600 0.28340600 1
Th Th2 1 0.57125000 0.57125000 0.57125000 1
Th Th3 1 0.85750900 0.85750900 0.85750900 1
Th Th4 1 0.14340200 0.14340200 0.14340200 1
Th Th5 1 0.42916000 0.42916000 0.42916000 1
Th Th6 1 0.71529900 0.71529900 0.71529900 1
O O7 1 0.96909800 0.96909800 0.96909800 1
O O8 1 0.60588000 0.60588000 0.60588000 1
O O9 1 0.24867500 0.24867500 0.24867500 1
O O10 1 0.53528900 0.53528900 0.53528900 1
O O11 1 0.89217000 0.89217000 0.89217000 1
O O12 1 0.82121500 0.82121500 0.82121500 1
O O13 1 0.17829000 0.17829000 0.17829000 1
O O14 1 0.46408700 0.46408700 0.46408700 1
O O15 1 0.10696200 0.10696200 0.10696200 1
O O16 1 0.74979700 0.74979700 0.74979700 1
O O17 1 0.03683400 0.03683400 0.03683400 1
O O18 1 0.67592100 0.67592100 0.67592100 1
O O19 1 0.39305500 0.39305500 0.39305500 1
| # generated using pymatgen
data_La2Th5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97817583
_cell_length_b 3.97817583
_cell_length_c 68.93917318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Th5O13
_chemical_formula_sum 'La6 Th15 O39'
_cell_volume 944.85388132
_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
La La0 1 0.00000000 0.00000000 0.00127300 1.0
La La1 1 0.00000000 0.00000000 0.28340600 1.0
La La2 1 0.66666667 0.33333333 0.33460633 1.0
La La3 1 0.66666667 0.33333333 0.61673933 1.0
La La4 1 0.33333333 0.66666667 0.66793967 1.0
La La5 1 0.33333333 0.66666667 0.95007267 1.0
Th Th6 1 0.33333333 0.66666667 0.23791667 1.0
Th Th7 1 0.66666667 0.33333333 0.19084233 1.0
Th Th8 1 0.00000000 0.00000000 0.14340200 1.0
Th Th9 1 0.33333333 0.66666667 0.09582667 1.0
Th Th10 1 0.66666667 0.33333333 0.04863233 1.0
Th Th11 1 0.00000000 0.00000000 0.57125000 1.0
Th Th12 1 0.33333333 0.66666667 0.52417567 1.0
Th Th13 1 0.66666667 0.33333333 0.47673533 1.0
Th Th14 1 0.00000000 0.00000000 0.42916000 1.0
Th Th15 1 0.33333333 0.66666667 0.38196567 1.0
Th Th16 1 0.66666667 0.33333333 0.90458333 1.0
Th Th17 1 0.00000000 0.00000000 0.85750900 1.0
Th Th18 1 0.33333333 0.66666667 0.81006867 1.0
Th Th19 1 0.66666667 0.33333333 0.76249333 1.0
Th Th20 1 0.00000000 0.00000000 0.71529900 1.0
O O21 1 0.66666667 0.33333333 0.30243133 1.0
O O22 1 0.33333333 0.66666667 0.27254667 1.0
O O23 1 0.00000000 0.00000000 0.24867500 1.0
O O24 1 0.33333333 0.66666667 0.20195567 1.0
O O25 1 0.66666667 0.33333333 0.22550333 1.0
O O26 1 0.66666667 0.33333333 0.15454833 1.0
O O27 1 0.00000000 0.00000000 0.17829000 1.0
O O28 1 0.33333333 0.66666667 0.13075367 1.0
O O29 1 0.00000000 0.00000000 0.10696200 1.0
O O30 1 0.66666667 0.33333333 0.08313033 1.0
O O31 1 0.00000000 0.00000000 0.03683400 1.0
O O32 1 0.66666667 0.33333333 0.00925433 1.0
O O33 1 0.33333333 0.66666667 0.05972167 1.0
O O34 1 0.33333333 0.66666667 0.63576467 1.0
O O35 1 0.00000000 0.00000000 0.60588000 1.0
O O36 1 0.66666667 0.33333333 0.58200833 1.0
O O37 1 0.00000000 0.00000000 0.53528900 1.0
O O38 1 0.33333333 0.66666667 0.55883667 1.0
O O39 1 0.33333333 0.66666667 0.48788167 1.0
O O40 1 0.66666667 0.33333333 0.51162333 1.0
O O41 1 0.00000000 0.00000000 0.46408700 1.0
O O42 1 0.66666667 0.33333333 0.44029533 1.0
O O43 1 0.33333333 0.66666667 0.41646367 1.0
O O44 1 0.66666667 0.33333333 0.37016733 1.0
O O45 1 0.33333333 0.66666667 0.34258767 1.0
O O46 1 0.00000000 0.00000000 0.39305500 1.0
O O47 1 0.00000000 0.00000000 0.96909800 1.0
O O48 1 0.66666667 0.33333333 0.93921333 1.0
O O49 1 0.33333333 0.66666667 0.91534167 1.0
O O50 1 0.66666667 0.33333333 0.86862233 1.0
O O51 1 0.00000000 0.00000000 0.89217000 1.0
O O52 1 0.00000000 0.00000000 0.82121500 1.0
O O53 1 0.33333333 0.66666667 0.84495667 1.0
O O54 1 0.66666667 0.33333333 0.79742033 1.0
O O55 1 0.33333333 0.66666667 0.77362867 1.0
O O56 1 0.00000000 0.00000000 0.74979700 1.0
O O57 1 0.33333333 0.66666667 0.70350067 1.0
O O58 1 0.00000000 0.00000000 0.67592100 1.0
O O59 1 0.66666667 0.33333333 0.72638833 1.0
| [
[
0.007549244077634181,
0.004380275016261193,
23.006895915847092
],
[
1.6806764077501903,
0.9751737794646655,
3.6533092181389892
],
[
3.3876713899045763,
1.9656183056081749,
7.002183231022194
],
[
5.0852668812003206,
2.9506089936520965,
10.459784102925335
... | [
[
3.9633926856570674,
0,
0.3426368878640665
],
[
1.9668854585960198,
3.4409073183512904,
0.3426368878640665
],
[
0,
0,
23.09422039
]
] | [
57,
57,
90,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.213085 | 2.4279 | 0.031293 | 160 | 160 | [
"La",
"O",
"Th"
] |
mp-1220091 | mp-1220091 | NdSmFe17 | # generated using pymatgen
data_NdSmFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45551635
_cell_length_b 6.45551635
_cell_length_c 6.45551613
_cell_angle_alpha 83.02977430
_cell_angle_beta 83.02977430
_cell_angle_gamma 83.02978236
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmFe17
_chemical_formula_sum 'Nd1 Sm1 Fe17'
_cell_volume 263.50660034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.34170300 0.34170300 0.34170300 1
Sm Sm1 1 0.65871800 0.65871800 0.65871800 1
Fe Fe2 1 0.29053000 0.99956900 0.70986700 1
Fe Fe3 1 0.99956900 0.70986700 0.29053000 1
Fe Fe4 1 0.70986700 0.29053000 0.99956900 1
Fe Fe5 1 0.99956900 0.29053000 0.70986700 1
Fe Fe6 1 0.29053000 0.70986700 0.99956900 1
Fe Fe7 1 0.70986700 0.99956900 0.29053000 1
Fe Fe8 1 0.99971600 0.50012900 0.99971600 1
Fe Fe9 1 0.50012900 0.99971600 0.99971600 1
Fe Fe10 1 0.99971600 0.99971600 0.50012900 1
Fe Fe11 1 0.09671300 0.09671300 0.09671300 1
Fe Fe12 1 0.90290900 0.90290900 0.90290900 1
Fe Fe13 1 0.65756500 0.15451900 0.65756500 1
Fe Fe14 1 0.15451900 0.65756500 0.65756500 1
Fe Fe15 1 0.65756500 0.65756500 0.15451900 1
Fe Fe16 1 0.34279300 0.84522700 0.34279300 1
Fe Fe17 1 0.84522700 0.34279300 0.34279300 1
Fe Fe18 1 0.34279300 0.34279300 0.84522700 1
| # generated using pymatgen
data_NdSmFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55762159
_cell_length_b 8.55762159
_cell_length_c 12.46453204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmFe17
_chemical_formula_sum 'Nd3 Sm3 Fe51'
_cell_volume 790.51982653
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.00836967 1.0
Nd Nd1 1 0.00000000 0.00000000 0.34170300 1.0
Nd Nd2 1 0.66666667 0.33333333 0.67503633 1.0
Sm Sm3 1 0.33333333 0.66666667 0.32538467 1.0
Sm Sm4 1 0.00000000 0.00000000 0.65871800 1.0
Sm Sm5 1 0.66666667 0.33333333 0.99205133 1.0
Fe Fe6 1 0.95720800 0.62345500 0.33332200 1.0
Fe Fe7 1 0.66624700 0.04279200 0.33332200 1.0
Fe Fe8 1 0.37654500 0.33375300 0.33332200 1.0
Fe Fe9 1 0.66624700 0.62345500 0.33332200 1.0
Fe Fe10 1 0.95720800 0.33375300 0.33332200 1.0
Fe Fe11 1 0.37654500 0.04279200 0.33332200 1.0
Fe Fe12 1 0.49986233 0.50013767 0.49985367 1.0
Fe Fe13 1 0.00027533 0.50013767 0.49985367 1.0
Fe Fe14 1 0.49986233 0.99972467 0.49985367 1.0
Fe Fe15 1 0.33333333 0.66666667 0.76337967 1.0
Fe Fe16 1 0.33333333 0.66666667 0.56957567 1.0
Fe Fe17 1 0.50101533 0.49898467 0.15654967 1.0
Fe Fe18 1 0.99796933 0.49898467 0.15654967 1.0
Fe Fe19 1 0.50101533 0.00203067 0.15654967 1.0
Fe Fe20 1 0.16585533 0.83414467 0.17693767 1.0
Fe Fe21 1 0.66828933 0.83414467 0.17693767 1.0
Fe Fe22 1 0.16585533 0.33171067 0.17693767 1.0
Fe Fe23 1 0.62387467 0.95678833 0.66665533 1.0
Fe Fe24 1 0.33291367 0.37612533 0.66665533 1.0
Fe Fe25 1 0.04321167 0.66708633 0.66665533 1.0
Fe Fe26 1 0.33291367 0.95678833 0.66665533 1.0
Fe Fe27 1 0.62387467 0.66708633 0.66665533 1.0
Fe Fe28 1 0.04321167 0.37612533 0.66665533 1.0
Fe Fe29 1 0.16652900 0.83347100 0.83318700 1.0
Fe Fe30 1 0.66694200 0.83347100 0.83318700 1.0
Fe Fe31 1 0.16652900 0.33305800 0.83318700 1.0
Fe Fe32 1 0.00000000 0.00000000 0.09671300 1.0
Fe Fe33 1 0.00000000 0.00000000 0.90290900 1.0
Fe Fe34 1 0.16768200 0.83231800 0.48988300 1.0
Fe Fe35 1 0.66463600 0.83231800 0.48988300 1.0
Fe Fe36 1 0.16768200 0.33536400 0.48988300 1.0
Fe Fe37 1 0.83252200 0.16747800 0.51027100 1.0
Fe Fe38 1 0.33495600 0.16747800 0.51027100 1.0
Fe Fe39 1 0.83252200 0.66504400 0.51027100 1.0
Fe Fe40 1 0.29054133 0.29012167 0.99998867 1.0
Fe Fe41 1 0.99958033 0.70945867 0.99998867 1.0
Fe Fe42 1 0.70987833 0.00041967 0.99998867 1.0
Fe Fe43 1 0.99958033 0.29012167 0.99998867 1.0
Fe Fe44 1 0.29054133 0.00041967 0.99998867 1.0
Fe Fe45 1 0.70987833 0.70945867 0.99998867 1.0
Fe Fe46 1 0.83319567 0.16680433 0.16652033 1.0
Fe Fe47 1 0.33360867 0.16680433 0.16652033 1.0
Fe Fe48 1 0.83319567 0.66639133 0.16652033 1.0
Fe Fe49 1 0.66666667 0.33333333 0.43004633 1.0
Fe Fe50 1 0.66666667 0.33333333 0.23624233 1.0
Fe Fe51 1 0.83434867 0.16565133 0.82321633 1.0
Fe Fe52 1 0.33130267 0.16565133 0.82321633 1.0
Fe Fe53 1 0.83434867 0.66869733 0.82321633 1.0
Fe Fe54 1 0.49918867 0.50081133 0.84360433 1.0
Fe Fe55 1 0.00162267 0.50081133 0.84360433 1.0
Fe Fe56 1 0.49918867 0.99837733 0.84360433 1.0
| [
[
4.674739138755156,
4.19346533123236,
5.281066334943803
],
[
2.423532725734185,
2.1740251515252877,
2.7378719345861993
],
[
0.494747722459325,
4.519446159635275,
2.4290945394891135
],
[
1.8594148217144584,
0.0027455442722068854,
4.807622798711393
],
[... | [
[
6.407805876417367,
0,
0.7833997672123617
],
[
0.6934556191616127,
6.370172325306602,
0.7833997672123617
],
[
0,
0,
6.45551613
]
] | [
60,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.033188 | 0 | 0.033188 | 160 | 160 | [
"Fe",
"Nd",
"Sm"
] |
mp-1206619 | mp-1206619 | Dy7(TePt)2 | # generated using pymatgen
data_Dy7(TePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43835894
_cell_length_b 9.43835894
_cell_length_c 9.43835894
_cell_angle_alpha 155.78099232
_cell_angle_beta 118.41326276
_cell_angle_gamma 67.18158274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy7(TePt)2
_chemical_formula_sum 'Dy7 Te2 Pt2'
_cell_volume 300.87588566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54553000 0.12928600 0.41624400 1
Dy Dy1 1 0.28695900 0.87071400 0.41624400 1
Dy Dy2 1 0.93914700 0.31606800 0.62307900 1
Dy Dy3 1 0.30701100 0.68393200 0.62307900 1
Dy Dy4 1 0.62422800 0.35667900 0.26754800 1
Dy Dy5 1 0.91086900 0.64332100 0.26754800 1
Dy Dy6 1 0.00020000 0.00000000 0.00020000 1
Te Te7 1 0.26154800 0.50000000 0.76154800 1
Te Te8 1 0.66283400 0.00000000 0.66283400 1
Pt Pt9 1 0.16398900 0.23772200 0.92626700 1
Pt Pt10 1 0.68854500 0.76227800 0.92626700 1
| # generated using pymatgen
data_Dy7(TePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95997200
_cell_length_b 9.66381200
_cell_length_c 15.72449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy7(TePt)2
_chemical_formula_sum 'Dy14 Te4 Pt4'
_cell_volume 601.75177118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58375600 0.87071400 1.0
Dy Dy1 1 0.00000000 0.58375600 0.12928600 1.0
Dy Dy2 1 0.00000000 0.37692100 0.68393200 1.0
Dy Dy3 1 0.00000000 0.37692100 0.31606800 1.0
Dy Dy4 1 0.50000000 0.23245150 0.14332050 1.0
Dy Dy5 1 0.50000000 0.23245150 0.85667950 1.0
Dy Dy6 1 0.00000000 0.99980000 0.00000000 1.0
Dy Dy7 1 0.50000000 0.08375600 0.37071400 1.0
Dy Dy8 1 0.50000000 0.08375600 0.62928600 1.0
Dy Dy9 1 0.50000000 0.87692100 0.18393200 1.0
Dy Dy10 1 0.50000000 0.87692100 0.81606800 1.0
Dy Dy11 1 0.00000000 0.73245150 0.64332050 1.0
Dy Dy12 1 0.00000000 0.73245150 0.35667950 1.0
Dy Dy13 1 0.50000000 0.49980000 0.50000000 1.0
Te Te14 1 0.50000000 0.73845200 0.00000000 1.0
Te Te15 1 0.00000000 0.33716600 0.00000000 1.0
Te Te16 1 0.00000000 0.23845200 0.50000000 1.0
Te Te17 1 0.50000000 0.83716600 0.50000000 1.0
Pt Pt18 1 0.50000000 0.57373300 0.26227800 1.0
Pt Pt19 1 0.50000000 0.57373300 0.73772200 1.0
Pt Pt20 1 0.00000000 0.07373300 0.76227800 1.0
Pt Pt21 1 0.00000000 0.07373300 0.23772200 1.0
| [
[
0.8051750084502524,
2.362598784553471,
5.685590270472549
],
[
3.9503488959974695,
4.491488353478401,
9.903256017496103
],
[
1.5496538267750026,
2.5277002747598805,
2.2157150817191718
],
[
3.644965742062824,
7.732238030363462,
11.326579791836338
],
[
... | [
[
3.871856497089833,
0,
0.8307258890867207
],
[
1.0614730008136959,
8.23325638091104,
4.491033724545961
],
[
0,
0,
9.438358940409318
]
] | [
66,
66,
66,
66,
66,
66,
66,
52,
52,
78,
78
] | [
1,
1,
1
] | -1.014988 | 0 | 0.044104 | 44 | 44 | [
"Dy",
"Pt",
"Te"
] |
mp-768225 | mp-768225 | Cu2NiO4 | # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20436158
_cell_length_b 6.20436158
_cell_length_c 6.20436158
_cell_angle_alpha 129.19279598
_cell_angle_beta 129.19279598
_cell_angle_gamma 74.70055410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiO4
_chemical_formula_sum 'Cu4 Ni2 O8'
_cell_volume 139.76056442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.87500000 0.62500000 0.25000000 1
Cu Cu1 1 0.37500000 0.62500000 0.25000000 1
Cu Cu2 1 0.37500000 0.12500000 0.75000000 1
Cu Cu3 1 0.37500000 0.62500000 0.75000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.34891500 0.83117400 0.11303900 1
O O7 1 0.03186500 0.01412500 0.61303900 1
O O8 1 0.98587500 0.59891500 0.01774000 1
O O9 1 0.16882600 0.28186500 0.51774000 1
O O10 1 0.58117400 0.96813500 0.98226000 1
O O11 1 0.76412500 0.65108500 0.48226000 1
O O12 1 0.71813500 0.23587500 0.88696100 1
O O13 1 0.40108500 0.41882600 0.38696100 1
| # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32324200
_cell_length_b 5.32324200
_cell_length_c 9.86420801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiO4
_chemical_formula_sum 'Cu8 Ni4 O16'
_cell_volume 279.52112945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.00000000 0.37500000 1.0
Cu Cu1 1 0.00000000 0.75000000 0.62500000 1.0
Cu Cu2 1 0.00000000 0.25000000 0.62500000 1.0
Cu Cu3 1 0.75000000 0.00000000 0.37500000 1.0
Cu Cu4 1 0.75000000 0.50000000 0.87500000 1.0
Cu Cu5 1 0.50000000 0.25000000 0.12500000 1.0
Cu Cu6 1 0.50000000 0.75000000 0.12500000 1.0
Cu Cu7 1 0.25000000 0.50000000 0.87500000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.75000000 1.0
O O12 1 0.68461000 0.29764900 0.28352500 1.0
O O13 1 0.18461000 0.29764900 0.46647500 1.0
O O14 1 0.29764900 0.81539000 0.53352500 1.0
O O15 1 0.29764900 0.31539000 0.71647500 1.0
O O16 1 0.70235100 0.18461000 0.53352500 1.0
O O17 1 0.70235100 0.68461000 0.71647500 1.0
O O18 1 0.31539000 0.70235100 0.28352500 1.0
O O19 1 0.81539000 0.70235100 0.46647500 1.0
O O20 1 0.18461000 0.79764900 0.78352500 1.0
O O21 1 0.68461000 0.79764900 0.96647500 1.0
O O22 1 0.79764900 0.31539000 0.03352500 1.0
O O23 1 0.79764900 0.81539000 0.21647500 1.0
O O24 1 0.20235100 0.68461000 0.03352500 1.0
O O25 1 0.20235100 0.18461000 0.21647500 1.0
O O26 1 0.81539000 0.20235100 0.78352500 1.0
O O27 1 0.31539000 0.20235100 0.96647500 1.0
| [
[
3.5296363716999593,
2.92789394148054,
-1.874351336342489
],
[
1.6676330382408266,
0.5855787882961079,
3.511457274574452
],
[
1.1253719619478724,
2.927893941480541,
2.369643364050134
],
[
1.1253719619478721,
2.927893941480541,
-0.7325374259498652
],
[... | [
[
4.808528819504174,
0,
-2.283627820785246
],
[
-1.0845221525859088,
4.684630306368866,
-2.2836278210486367
],
[
0,
0,
6.20436158
]
] | [
29,
29,
29,
29,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.909468 | 0.0948 | 0.033648 | 88 | 88 | [
"Cu",
"Ni",
"O"
] |
mp-33090 | mp-33090 | V2N | # generated using pymatgen
data_V2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90589774
_cell_length_b 4.90589774
_cell_length_c 4.54333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999654
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2N
_chemical_formula_sum 'V6 N3'
_cell_volume 94.69838703
_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
V V0 1 0.66368500 0.00000000 0.75368100 1
V V1 1 0.66368500 0.66368500 0.24631900 1
V V2 1 0.00000000 0.33631500 0.24631900 1
V V3 1 0.00000000 0.66368500 0.75368100 1
V V4 1 0.33631500 0.33631500 0.75368100 1
V V5 1 0.33631500 0.00000000 0.24631900 1
N N6 1 0.00000000 0.00000000 0.00000000 1
N N7 1 0.33333300 0.66666700 0.50000000 1
N N8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_V2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90589774
_cell_length_b 4.90589774
_cell_length_c 4.54333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2N
_chemical_formula_sum 'V6 N3'
_cell_volume 94.69838360
_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
V V0 1 0.66368500 0.00000000 0.75368100 1.0
V V1 1 0.66368500 0.66368500 0.24631900 1.0
V V2 1 0.00000000 0.33631500 0.24631900 1.0
V V3 1 0.00000000 0.66368500 0.75368100 1.0
V V4 1 0.33631500 0.33631500 0.75368100 1.0
V V5 1 0.33631500 0.00000000 0.24631900 1.0
N N6 1 0.00000000 0.00000000 0.00000000 1.0
N N7 1 0.33333333 0.66666667 0.50000000 1.0
N N8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
1.1191102265029997,
1.42887874484676,
0.8249634129263619
],
[
3.4242267734970007,
1.42887874484676,
4.080934154498262
],
[
3.424226773497002,
4.248632219338297,
-0.8030221281399627
],
[
1.1191102265030008,
4.248632219338297,
0.8030216150038371
],
[
... | [
[
4.543337,
0,
2.781991557248869e-16
],
[
1.626618032821114e-15,
4.248632219338297,
-2.452949126568063
],
[
0,
0,
4.90589774
]
] | [
23,
23,
23,
23,
23,
23,
7,
7,
7
] | [
1,
1,
1
] | -1.090429 | 0 | 0 | 162 | 162 | [
"N",
"V"
] |
mp-6954 | mp-6954 | SrAgAs | # generated using pymatgen
data_SrAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57717180
_cell_length_b 4.57717180
_cell_length_c 8.47164600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999713
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgAs
_chemical_formula_sum 'Sr2 Ag2 As2'
_cell_volume 153.70672581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
As As4 1 0.66666700 0.33333300 0.75000000 1
As As5 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_SrAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57717180
_cell_length_b 4.57717180
_cell_length_c 8.47164600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgAs
_chemical_formula_sum 'Sr2 Ag2 As2'
_cell_volume 153.70672128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
As As4 1 0.66666667 0.33333333 0.75000000 1.0
As As5 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
0,
0,
4.235823
],
[
0,
0,
0
],
[
2.2885859992789355,
1.3213156663223415,
2.117911500000001
],
[
-9.537452304060597e-17,
2.6426313326446835,
6.353734500000001
],
[
-9.537452304060597e-17,
2.6426313326446835,
2.1179115000000004
],
[
... | [
[
4.577171998557871,
0,
1.296607299952738e-15
],
[
-2.2885859992789355,
3.9639469989670246,
2.8027093970087646e-16
],
[
0,
0,
8.471646
]
] | [
38,
38,
47,
47,
33,
33
] | [
1,
1,
1
] | -0.789427 | 0 | 0 | 194 | 194 | [
"Sr",
"Ag",
"As"
] |
mp-777595 | mp-777595 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57327093
_cell_length_b 6.57327093
_cell_length_c 6.84163063
_cell_angle_alpha 74.84721426
_cell_angle_beta 74.84721426
_cell_angle_gamma 34.68340527
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 161.78562686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91083900 0.91083900 0.70332700 1
Li Li1 1 0.08916100 0.08916100 0.29667300 1
Fe Fe2 1 0.80547400 0.80547400 0.27718500 1
Fe Fe3 1 0.19452600 0.19452600 0.72281500 1
F F4 1 0.93133400 0.93133400 0.37883300 1
F F5 1 0.86984700 0.86984700 0.00356600 1
F F6 1 0.28039000 0.28039000 0.34997500 1
F F7 1 0.35081100 0.35081100 0.71101900 1
F F8 1 0.64918900 0.64918900 0.28898100 1
F F9 1 0.71961000 0.71961000 0.65002500 1
F F10 1 0.13015300 0.13015300 0.99643400 1
F F11 1 0.06866600 0.06866600 0.62116700 1
| # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54895401
_cell_length_b 3.91858600
_cell_length_c 6.84163063
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89299230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li4 Fe4 F16'
_cell_volume 323.57125386
_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 0.08916100 0.00000000 0.70332700 1.0
Li Li1 1 0.41083900 0.50000000 0.29667300 1.0
Li Li2 1 0.58916100 0.50000000 0.70332700 1.0
Li Li3 1 0.91083900 0.00000000 0.29667300 1.0
Fe Fe4 1 0.19452600 0.00000000 0.27718500 1.0
Fe Fe5 1 0.30547400 0.50000000 0.72281500 1.0
Fe Fe6 1 0.69452600 0.50000000 0.27718500 1.0
Fe Fe7 1 0.80547400 0.00000000 0.72281500 1.0
F F8 1 0.06866600 0.00000000 0.37883300 1.0
F F9 1 0.13015300 0.00000000 0.00356600 1.0
F F10 1 0.21961000 0.50000000 0.34997500 1.0
F F11 1 0.14918900 0.50000000 0.71101900 1.0
F F12 1 0.35081100 0.00000000 0.28898100 1.0
F F13 1 0.28039000 0.00000000 0.65002500 1.0
F F14 1 0.36984700 0.50000000 0.99643400 1.0
F F15 1 0.43133400 0.50000000 0.62116700 1.0
F F16 1 0.56866600 0.50000000 0.37883300 1.0
F F17 1 0.63015300 0.50000000 0.00356600 1.0
F F18 1 0.71961000 0.00000000 0.34997500 1.0
F F19 1 0.64918900 0.00000000 0.71101900 1.0
F F20 1 0.85081100 0.50000000 0.28898100 1.0
F F21 1 0.78039000 0.50000000 0.65002500 1.0
F F22 1 0.86984700 0.00000000 0.99643400 1.0
F F23 1 0.93133400 0.00000000 0.62116700 1.0
| [
[
5.817213391422339e-16,
1.0761079907038205,
4.505508412250677
],
[
1.9592930010065688,
4.958525933903457,
0.6179094685914333
],
[
-2.1932078458672976e-16,
2.3477863976363107,
1.2279232796911737
],
[
1.959293001006569,
3.686847526970966,
3.895494601150935
... | [
[
3.9185860020131402,
0,
2.399441902274508e-16
],
[
-1.9592930010065717,
6.0346339246072755,
-1.7182127491578907
],
[
0,
0,
6.84163063
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766866 | 3.395 | 0.064357 | 12 | 12 | [
"Li",
"Fe",
"F"
] |
mp-12621 | mp-12621 | NdTeF | # generated using pymatgen
data_NdTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21249900
_cell_length_b 4.21249900
_cell_length_c 7.66087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTeF
_chemical_formula_sum 'Nd2 Te2 F2'
_cell_volume 135.94341258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.80138000 1
Nd Nd1 1 0.50000000 0.00000000 0.19862000 1
Te Te2 1 0.50000000 0.00000000 0.64020500 1
Te Te3 1 0.00000000 0.50000000 0.35979500 1
F F4 1 0.00000000 0.00000000 0.00000000 1
F F5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NdTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21249900
_cell_length_b 4.21249900
_cell_length_c 7.66087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTeF
_chemical_formula_sum 'Nd2 Te2 F2'
_cell_volume 135.94341258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.80138000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.19862000 1.0
Te Te2 1 0.50000000 0.00000000 0.64020500 1.0
Te Te3 1 0.00000000 0.50000000 0.35979500 1.0
F F4 1 0.00000000 0.00000000 0.00000000 1.0
F F5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.2897058541903566e-16,
2.1062495,
6.139274411640001
],
[
2.1062495,
0,
1.52160358836
],
[
2.1062495,
0,
4.904532399990001
],
[
-1.2897058541903566e-16,
2.1062495,
2.75634560001
],
[
0,
0,
0
],
[
2.1062495,
2.1062495,
2.5... | [
[
4.212499,
0,
2.579411708380713e-16
],
[
-2.579411708380713e-16,
4.212499,
2.579411708380713e-16
],
[
0,
0,
7.660878
]
] | [
60,
60,
52,
52,
9,
9
] | [
1,
1,
1
] | -2.876102 | 0.4181 | 0.071298 | 129 | 129 | [
"F",
"Nd",
"Te"
] |
mp-2207 | mp-2207 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48940356
_cell_length_b 3.48940356
_cell_length_c 13.75699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999166
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb2 Se4'
_cell_volume 145.06303969
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.75000000 1
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1
Se Se2 1 0.33333300 0.66666700 0.12759200 1
Se Se3 1 0.66666700 0.33333300 0.62759200 1
Se Se4 1 0.33333300 0.66666700 0.37240800 1
Se Se5 1 0.66666700 0.33333300 0.87240800 1
| # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48940356
_cell_length_b 3.48940356
_cell_length_c 13.75699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb2 Se4'
_cell_volume 145.06302749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.75000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1.0
Se Se2 1 0.33333333 0.66666667 0.12759200 1.0
Se Se3 1 0.66666667 0.33333333 0.62759200 1.0
Se Se4 1 0.33333333 0.66666667 0.37240800 1.0
Se Se5 1 0.66666667 0.33333333 0.87240800 1.0
| [
[
0,
0,
3.43924975
],
[
0,
0,
10.31774925
],
[
1.7447019999354545,
1.007304000012018,
12.001715983592
],
[
9.527453640813884e-16,
2.014608000024036,
5.123216483592
],
[
1.7447019999354545,
1.007304000012018,
8.633782516408
],
[
9.52... | [
[
3.489403999870908,
0,
9.884677045438537e-16
],
[
-1.7447019999354536,
3.0219120000360538,
2.1366434503436896e-16
],
[
0,
0,
13.756999
]
] | [
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.154868 | 0 | 0.001136 | 194 | 194 | [
"Nb",
"Se"
] |
mp-756479 | mp-756479 | Lu6WO12 | # generated using pymatgen
data_Lu6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33958883
_cell_length_b 6.33958883
_cell_length_c 6.33958950
_cell_angle_alpha 98.74951905
_cell_angle_beta 98.74951905
_cell_angle_gamma 98.74951990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6WO12
_chemical_formula_sum 'Lu6 W1 O12'
_cell_volume 244.85669208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31963500 0.14430100 0.61134000 1
Lu Lu1 1 0.85569900 0.38866000 0.68036500 1
Lu Lu2 1 0.61134000 0.31963500 0.14430100 1
Lu Lu3 1 0.38866000 0.68036500 0.85569900 1
Lu Lu4 1 0.14430100 0.61134000 0.31963500 1
Lu Lu5 1 0.68036500 0.85569900 0.38866000 1
W W6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.92062600 0.03520800 0.69802700 1
O O8 1 0.30197300 0.07937400 0.96479200 1
O O9 1 0.59041900 0.17726100 0.42876800 1
O O10 1 0.96479200 0.30197300 0.07937400 1
O O11 1 0.57123200 0.40958100 0.82273900 1
O O12 1 0.17726100 0.42876800 0.59041900 1
O O13 1 0.82273900 0.57123200 0.40958100 1
O O14 1 0.42876800 0.59041900 0.17726100 1
O O15 1 0.03520800 0.69802700 0.92062600 1
O O16 1 0.40958100 0.82273900 0.57123200 1
O O17 1 0.69802700 0.92062600 0.03520800 1
O O18 1 0.07937400 0.96479200 0.30197300 1
| # generated using pymatgen
data_Lu6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62330022
_cell_length_b 9.62330022
_cell_length_c 9.15913636
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6WO12
_chemical_formula_sum 'Lu18 W3 O36'
_cell_volume 734.57006410
_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 0.96120967 0.74708533 0.35842533 1.0
Lu Lu1 1 0.21412433 0.96120967 0.64157467 1.0
Lu Lu2 1 0.25291467 0.21412433 0.35842533 1.0
Lu Lu3 1 0.74708533 0.78587567 0.64157467 1.0
Lu Lu4 1 0.78587567 0.03879033 0.35842533 1.0
Lu Lu5 1 0.03879033 0.25291467 0.64157467 1.0
Lu Lu6 1 0.62787633 0.08041867 0.69175867 1.0
Lu Lu7 1 0.88079100 0.29454300 0.97490800 1.0
Lu Lu8 1 0.91958133 0.54745767 0.69175867 1.0
Lu Lu9 1 0.41375200 0.11920900 0.97490800 1.0
Lu Lu10 1 0.45254233 0.37212367 0.69175867 1.0
Lu Lu11 1 0.70545700 0.58624800 0.97490800 1.0
Lu Lu12 1 0.29454300 0.41375200 0.02509200 1.0
Lu Lu13 1 0.54745767 0.62787633 0.30824133 1.0
Lu Lu14 1 0.58624800 0.88079100 0.02509200 1.0
Lu Lu15 1 0.08041867 0.45254233 0.30824133 1.0
Lu Lu16 1 0.11920900 0.70545700 0.02509200 1.0
Lu Lu17 1 0.37212367 0.91958133 0.30824133 1.0
W W18 1 0.00000000 0.00000000 0.00000000 1.0
W W19 1 0.66666667 0.33333333 0.33333333 1.0
W W20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.36933900 0.85326000 0.55128700 1.0
O O22 1 0.85326000 0.48392100 0.44871300 1.0
O O23 1 0.19160300 0.97004800 0.39881600 1.0
O O24 1 0.51607900 0.36933900 0.44871300 1.0
O O25 1 0.97004800 0.77844500 0.60118400 1.0
O O26 1 0.77844500 0.80839700 0.39881600 1.0
O O27 1 0.22155500 0.19160300 0.60118400 1.0
O O28 1 0.02995200 0.22155500 0.39881600 1.0
O O29 1 0.48392100 0.63066100 0.55128700 1.0
O O30 1 0.80839700 0.02995200 0.60118400 1.0
O O31 1 0.14674000 0.51607900 0.55128700 1.0
O O32 1 0.63066100 0.14674000 0.44871300 1.0
O O33 1 0.03600567 0.18659333 0.88462033 1.0
O O34 1 0.51992667 0.81725433 0.78204633 1.0
O O35 1 0.85826967 0.30338133 0.73214933 1.0
O O36 1 0.18274567 0.70267233 0.78204633 1.0
O O37 1 0.63671467 0.11177833 0.93451733 1.0
O O38 1 0.44511167 0.14173033 0.73214933 1.0
O O39 1 0.88822167 0.52493633 0.93451733 1.0
O O40 1 0.69661867 0.55488833 0.73214933 1.0
O O41 1 0.15058767 0.96399433 0.88462033 1.0
O O42 1 0.47506367 0.36328533 0.93451733 1.0
O O43 1 0.81340667 0.84941233 0.88462033 1.0
O O44 1 0.29732767 0.48007333 0.78204633 1.0
O O45 1 0.70267233 0.51992667 0.21795367 1.0
O O46 1 0.18659333 0.15058767 0.11537967 1.0
O O47 1 0.52493633 0.63671467 0.06548267 1.0
O O48 1 0.84941233 0.03600567 0.11537967 1.0
O O49 1 0.30338133 0.44511167 0.26785067 1.0
O O50 1 0.11177833 0.47506367 0.06548267 1.0
O O51 1 0.55488833 0.85826967 0.26785067 1.0
O O52 1 0.36328533 0.88822167 0.06548267 1.0
O O53 1 0.81725433 0.29732767 0.21795367 1.0
O O54 1 0.14173033 0.69661867 0.26785067 1.0
O O55 1 0.48007333 0.18274567 0.21795367 1.0
O O56 1 0.96399433 0.81340667 0.11537967 1.0
| [
[
4.596838196583381,
4.1938735053113625,
0.9826459549181167
],
[
3.668330813173397,
0.8894933464977407,
1.2976544649657826
],
[
3.8261396181343543,
2.395759447611671,
4.393869211693898
],
[
1.315553472500622,
3.7683928901943045,
0.01702604099364137
],
... | [
[
6.265813686869147,
0,
-0.9643471236562299
],
[
-1.1241205962341703,
6.164152337805975,
-0.9643471236562299
],
[
0,
0,
6.3395895
]
] | [
71,
71,
71,
71,
71,
71,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.776255 | 3.4427 | 0 | 148 | 148 | [
"Lu",
"O",
"W"
] |
mp-1078533 | mp-1078533 | Th(AlAu)2 | # generated using pymatgen
data_Th(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41608600
_cell_length_b 4.41608600
_cell_length_c 10.47469100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(AlAu)2
_chemical_formula_sum 'Th2 Al4 Au4'
_cell_volume 204.27549192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.24800300 1
Th Th1 1 0.50000000 0.00000000 0.75199700 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 0.86930400 1
Al Al5 1 0.50000000 0.00000000 0.13069600 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 0.63014300 1
Au Au9 1 0.50000000 0.00000000 0.36985700 1
| # generated using pymatgen
data_Th(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41608600
_cell_length_b 4.41608600
_cell_length_c 10.47469100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(AlAu)2
_chemical_formula_sum 'Th2 Al4 Au4'
_cell_volume 204.27549192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.24800300 1.0
Th Th1 1 0.50000000 0.00000000 0.75199700 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 0.86930400 1.0
Al Al5 1 0.50000000 0.00000000 0.13069600 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 0.63014300 1.0
Au Au9 1 0.50000000 0.00000000 0.36985700 1.0
| [
[
-1.3520363961648597e-16,
2.208043,
2.597754792073
],
[
2.208043,
0,
7.876936207927001
],
[
0,
0,
5.2373455
],
[
2.208043,
2.208043,
5.2373455
],
[
-1.3520363961648597e-16,
2.208043,
9.105690785064
],
[
2.208043,
0,
1.36900... | [
[
4.416086,
0,
2.7040727923297194e-16
],
[
-2.7040727923297194e-16,
4.416086,
2.7040727923297194e-16
],
[
0,
0,
10.474691
]
] | [
90,
90,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.709223 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Th"
] |
mp-22810 | mp-22810 | Ce2MgCu2 | # generated using pymatgen
data_Ce2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72835200
_cell_length_b 7.72835200
_cell_length_c 3.75176100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgCu2
_chemical_formula_sum 'Ce4 Mg2 Cu4'
_cell_volume 224.08302238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32623700 0.82623700 0.50000000 1
Ce Ce1 1 0.82623700 0.67376300 0.50000000 1
Ce Ce2 1 0.17376300 0.32623700 0.50000000 1
Ce Ce3 1 0.67376300 0.17376300 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 0.12134700 0.62134700 0.00000000 1
Cu Cu7 1 0.62134700 0.87865300 0.00000000 1
Cu Cu8 1 0.87865300 0.37865300 0.00000000 1
Cu Cu9 1 0.37865300 0.12134700 0.00000000 1
| # generated using pymatgen
data_Ce2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72835200
_cell_length_b 7.72835200
_cell_length_c 3.75176100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgCu2
_chemical_formula_sum 'Ce4 Mg2 Cu4'
_cell_volume 224.08302238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82623700 0.32623700 0.50000000 1.0
Ce Ce1 1 0.67376300 0.82623700 0.50000000 1.0
Ce Ce2 1 0.32623700 0.17376300 0.50000000 1.0
Ce Ce3 1 0.17376300 0.67376300 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.62134700 0.12134700 0.00000000 1.0
Cu Cu7 1 0.87865300 0.62134700 0.00000000 1.0
Cu Cu8 1 0.37865300 0.87865300 0.00000000 1.0
Cu Cu9 1 0.12134700 0.37865300 0.00000000 1.0
| [
[
1.8758804999999996,
2.521274371424,
6.3854503714240005
],
[
1.8758804999999994,
6.3854503714240005,
5.207077628576001
],
[
1.8758804999999998,
1.342901628576,
2.521274371424
],
[
1.8758804999999996,
5.207077628576,
1.3429016285760005
],
[
-2.3661... | [
[
3.751761,
0,
2.2972910499079365e-16
],
[
-4.732250769742023e-16,
7.728352,
4.732250769742023e-16
],
[
0,
0,
7.728352
]
] | [
58,
58,
58,
58,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.099628 | 0 | 0.014712 | 127 | 127 | [
"Ce",
"Mg",
"Cu"
] |
mp-1521935 | mp-1521935 | BaNaCeNbO6 | # generated using pymatgen
data_BaNaCeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02812834
_cell_length_b 6.02812834
_cell_length_c 6.02812834
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaCeNbO6
_chemical_formula_sum 'Ba1 Na1 Ce1 Nb1 O6'
_cell_volume 154.89324308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73710248 0.26289752 0.26289752 1
O O5 1 0.26289752 0.73710248 0.73710248 1
O O6 1 0.73710248 0.26289752 0.73710248 1
O O7 1 0.26289752 0.73710248 0.26289752 1
O O8 1 0.73710248 0.73710248 0.26289752 1
O O9 1 0.26289752 0.26289752 0.73710248 1
| # generated using pymatgen
data_BaNaCeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52506085
_cell_length_b 8.52506085
_cell_length_c 8.52506085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaCeNbO6
_chemical_formula_sum 'Ba4 Na4 Ce4 Nb4 O24'
_cell_volume 619.57297106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.25000000 1.0
Na Na5 1 0.75000000 0.25000000 0.75000000 1.0
Na Na6 1 0.25000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26289752 1.0
O O17 1 0.00000000 0.00000000 0.73710248 1.0
O O18 1 0.00000000 0.76289752 0.50000000 1.0
O O19 1 0.00000000 0.23710248 0.50000000 1.0
O O20 1 0.73710248 0.00000000 0.00000000 1.0
O O21 1 0.76289752 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76289752 1.0
O O23 1 0.00000000 0.50000000 0.23710248 1.0
O O24 1 0.00000000 0.26289752 0.00000000 1.0
O O25 1 0.00000000 0.73710248 0.00000000 1.0
O O26 1 0.73710248 0.50000000 0.50000000 1.0
O O27 1 0.76289752 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76289752 1.0
O O29 1 0.50000000 0.00000000 0.23710248 1.0
O O30 1 0.50000000 0.76289752 0.00000000 1.0
O O31 1 0.50000000 0.23710248 0.00000000 1.0
O O32 1 0.23710248 0.00000000 0.50000000 1.0
O O33 1 0.26289752 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26289752 1.0
O O35 1 0.50000000 0.50000000 0.73710248 1.0
O O36 1 0.50000000 0.26289752 0.50000000 1.0
O O37 1 0.50000000 0.73710248 0.50000000 1.0
O O38 1 0.23710248 0.50000000 0.00000000 1.0
O O39 1 0.26289752 0.50000000 0.50000000 1.0
| [
[
5.220512279712918,
3.6914596342526464,
9.04219251
],
[
1.7401707599043057,
1.2304865447508817,
3.0140641699999993
],
[
0,
0,
0
],
[
3.480341519808613,
2.460973089501764,
6.02812834
],
[
2.6551439142150204,
3.6279787349700245,
4.5988441608... | [
[
5.220512279712919,
0,
3.0140641699999997
],
[
1.7401707599043048,
4.921946179003529,
3.0140641700000006
],
[
0,
0,
6.028128339999999
]
] | [
56,
11,
58,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.183468 | 2.0256 | 0.077559 | 216 | 216 | [
"Ba",
"Ce",
"Na",
"Nb",
"O"
] |
mp-657 | mp-657 | YbZn2 | # generated using pymatgen
data_YbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68922719
_cell_length_b 5.68922719
_cell_length_c 5.68922719
_cell_angle_alpha 132.85302416
_cell_angle_beta 100.98946715
_cell_angle_gamma 97.42633705
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn2
_chemical_formula_sum 'Yb2 Zn4'
_cell_volume 123.64844981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70054400 0.45054400 0.25000000 1
Yb Yb1 1 0.29945600 0.54945600 0.75000000 1
Zn Zn2 1 0.72422300 0.16417900 0.56004400 1
Zn Zn3 1 0.27577700 0.83582100 0.43995600 1
Zn Zn4 1 0.10413500 0.16417900 0.93995600 1
Zn Zn5 1 0.89586500 0.83582100 0.06004400 1
| # generated using pymatgen
data_YbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55052800
_cell_length_b 7.23839400
_cell_length_c 7.50783400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn2
_chemical_formula_sum 'Yb4 Zn8'
_cell_volume 247.29689937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.75000000 0.04945600 1.0
Yb Yb1 1 0.50000000 0.25000000 0.95054400 1.0
Yb Yb2 1 0.00000000 0.25000000 0.54945600 1.0
Yb Yb3 1 0.00000000 0.75000000 0.45054400 1.0
Zn Zn4 1 0.00000000 0.56004400 0.83582100 1.0
Zn Zn5 1 0.00000000 0.43995600 0.16417900 1.0
Zn Zn6 1 0.50000000 0.43995600 0.33582100 1.0
Zn Zn7 1 0.50000000 0.56004400 0.66417900 1.0
Zn Zn8 1 0.50000000 0.06004400 0.33582100 1.0
Zn Zn9 1 0.50000000 0.93995600 0.66417900 1.0
Zn Zn10 1 0.00000000 0.93995600 0.83582100 1.0
Zn Zn11 1 0.00000000 0.06004400 0.16417900 1.0
| [
[
3.4853904711957524,
4.165940048739048,
3.3906378781002573
],
[
2.6945925998559974,
1.045028470778033,
5.2029881260554305
],
[
1.480128404728206,
2.0628400529786295,
2.2970694979407393
],
[
4.699854666323544,
3.1481284665384517,
6.296556506214948
],
[... | [
[
4.170776800038392,
0,
1.819869761297061
],
[
2.0092062710133587,
5.210968519517082,
1.0845290538099222
],
[
0,
0,
5.689227189048704
]
] | [
70,
70,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.356806 | 0 | 0 | 74 | 74 | [
"Yb",
"Zn"
] |
mp-1223929 | mp-1223929 | InCuGeS4 | # generated using pymatgen
data_InCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45192112
_cell_length_b 6.45192112
_cell_length_c 6.45192112
_cell_angle_alpha 128.40439369
_cell_angle_beta 128.40439369
_cell_angle_gamma 75.97083607
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuGeS4
_chemical_formula_sum 'In1 Cu1 Ge1 S4'
_cell_volume 160.36757471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 0.75000000 0.25000000 0.50000000 1
S S3 1 0.37658400 0.36126100 0.46915000 1
S S4 1 0.89211000 0.90743400 0.53085000 1
S S5 1 0.63873900 0.10789000 0.01532400 1
S S6 1 0.09256600 0.62341600 0.98467600 1
| # generated using pymatgen
data_InCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61570800
_cell_length_b 5.61570800
_cell_length_c 10.17038799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuGeS4
_chemical_formula_sum 'In2 Cu2 Ge2 S8'
_cell_volume 320.73514892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge5 1 0.50000000 0.00000000 0.75000000 1.0
S S6 1 0.77308650 0.75776350 0.13434750 1.0
S S7 1 0.22691350 0.24223650 0.13434750 1.0
S S8 1 0.25776350 0.72691350 0.36565250 1.0
S S9 1 0.74223650 0.27308650 0.36565250 1.0
S S10 1 0.27308650 0.25776350 0.63434750 1.0
S S11 1 0.72691350 0.74223650 0.63434750 1.0
S S12 1 0.75776350 0.22691350 0.86565250 1.0
S S13 1 0.24223650 0.77308650 0.86565250 1.0
| [
[
1.9373456866752377,
2.458038289387293,
-2.4439369076068265
],
[
0,
0,
0
],
[
3.4966833607117773,
1.2290191446936465,
0.7820236527278324
],
[
0.832037925388771,
4.4610150341837365,
-1.4044600352484093
],
[
4.083759771832738,
1.775981824848107,... | [
[
5.056021034748317,
0,
-2.4439369069375085
],
[
-1.181329661397842,
4.916076578774585,
-2.443936908276144
],
[
0,
0,
6.45192112
]
] | [
49,
29,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.703853 | 1.1346 | 0 | 82 | 82 | [
"Cu",
"Ge",
"In",
"S"
] |
mp-6376 | mp-6376 | KV(CuS2)2 | # generated using pymatgen
data_KV(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41910168
_cell_length_b 9.41910168
_cell_length_c 7.43462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.65463777
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV(CuS2)2
_chemical_formula_sum 'K2 V2 Cu4 S8'
_cell_volume 362.56963337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91796100 0.55365200 0.25000000 1
K K1 1 0.55365200 0.91796100 0.75000000 1
V V2 1 0.86847300 0.08707500 0.25000000 1
V V3 1 0.08707500 0.86847300 0.75000000 1
Cu Cu4 1 0.99448500 0.99448500 0.50000000 1
Cu Cu5 1 0.99448500 0.99448500 0.00000000 1
Cu Cu6 1 0.36963900 0.58500500 0.25000000 1
Cu Cu7 1 0.58500500 0.36963900 0.75000000 1
S S8 1 0.32116200 0.10312700 0.50833600 1
S S9 1 0.10312700 0.32116200 0.49166400 1
S S10 1 0.53633600 0.94955200 0.25000000 1
S S11 1 0.94955200 0.53633600 0.75000000 1
S S12 1 0.73566100 0.75053600 0.25000000 1
S S13 1 0.75053600 0.73566100 0.75000000 1
S S14 1 0.32116200 0.10312700 0.99166400 1
S S15 1 0.10312700 0.32116200 0.00833600 1
| # generated using pymatgen
data_KV(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40475200
_cell_length_b 18.04623400
_cell_length_c 7.43462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV(CuS2)2
_chemical_formula_sum 'K4 V4 Cu8 S16'
_cell_volume 725.13926680
_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 0.73580650 0.81784550 0.75000000 1.0
K K1 1 0.23580650 0.68215450 0.25000000 1.0
K K2 1 0.23580650 0.31784550 0.75000000 1.0
K K3 1 0.73580650 0.18215450 0.25000000 1.0
V V4 1 0.47777400 0.60930100 0.75000000 1.0
V V5 1 0.97777400 0.89069900 0.25000000 1.0
V V6 1 0.97777400 0.10930100 0.75000000 1.0
V V7 1 0.47777400 0.39069900 0.25000000 1.0
Cu Cu8 1 0.99448500 0.00000000 0.50000000 1.0
Cu Cu9 1 0.99448500 0.00000000 0.00000000 1.0
Cu Cu10 1 0.97732200 0.60768300 0.75000000 1.0
Cu Cu11 1 0.47732200 0.89231700 0.25000000 1.0
Cu Cu12 1 0.49448500 0.50000000 0.50000000 1.0
Cu Cu13 1 0.49448500 0.50000000 0.00000000 1.0
Cu Cu14 1 0.47732200 0.10768300 0.75000000 1.0
Cu Cu15 1 0.97732200 0.39231700 0.25000000 1.0
S S16 1 0.21214450 0.89098250 0.49166400 1.0
S S17 1 0.71214450 0.60901750 0.50833600 1.0
S S18 1 0.24294400 0.70660800 0.75000000 1.0
S S19 1 0.74294400 0.79339200 0.25000000 1.0
S S20 1 0.24309850 0.50743750 0.75000000 1.0
S S21 1 0.74309850 0.99256250 0.25000000 1.0
S S22 1 0.21214450 0.89098250 0.00833600 1.0
S S23 1 0.71214450 0.60901750 0.99166400 1.0
S S24 1 0.71214450 0.39098250 0.49166400 1.0
S S25 1 0.21214450 0.10901750 0.50833600 1.0
S S26 1 0.74294400 0.20660800 0.75000000 1.0
S S27 1 0.24294400 0.29339200 0.25000000 1.0
S S28 1 0.74309850 0.00743750 0.75000000 1.0
S S29 1 0.24309850 0.49256250 0.25000000 1.0
S S30 1 0.71214450 0.39098250 0.00833600 1.0
S S31 1 0.21214450 0.10901750 0.99166400 1.0
| [
[
4.7527733582438225,
1.85865625,
2.0080329350187585
],
[
2.866551493297002,
5.5759687499999995,
5.1291210973832175
],
[
4.496547605785089,
1.85865625,
6.0133748984625495
],
[
0.4508336848396412,
5.57596875,
1.924012152238174
],
[
5.148978892538036... | [
[
5.177532986961126,
0,
-1.5506438497064279
],
[
1.1955788854352161e-15,
7.434625,
4.552394854555446e-16
],
[
0,
0,
9.41910168
]
] | [
19,
19,
23,
23,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.071526 | 1.1553 | 0 | 40 | 40 | [
"Cu",
"K",
"S",
"V"
] |
mp-1518288 | mp-1518288 | SrEuCrWO6 | # generated using pymatgen
data_SrEuCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64578820
_cell_length_b 5.64578820
_cell_length_c 5.64578820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuCrWO6
_chemical_formula_sum 'Sr1 Eu1 Cr1 W1 O6'
_cell_volume 127.25028005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74967085 0.25032915 0.25032915 1
O O5 1 0.25032915 0.74967085 0.74967085 1
O O6 1 0.74967085 0.25032915 0.74967085 1
O O7 1 0.25032915 0.74967085 0.25032915 1
O O8 1 0.74967085 0.74967085 0.25032915 1
O O9 1 0.25032915 0.25032915 0.74967085 1
| # generated using pymatgen
data_SrEuCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98435024
_cell_length_b 7.98435024
_cell_length_c 7.98435024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuCrWO6
_chemical_formula_sum 'Sr4 Eu4 Cr4 W4 O24'
_cell_volume 509.00112073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25032915 1.0
O O17 1 0.00000000 0.00000000 0.74967085 1.0
O O18 1 0.00000000 0.75032915 0.50000000 1.0
O O19 1 0.00000000 0.24967085 0.50000000 1.0
O O20 1 0.74967085 0.00000000 0.00000000 1.0
O O21 1 0.75032915 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75032915 1.0
O O23 1 0.00000000 0.50000000 0.24967085 1.0
O O24 1 0.00000000 0.25032915 0.00000000 1.0
O O25 1 0.00000000 0.74967085 0.00000000 1.0
O O26 1 0.74967085 0.50000000 0.50000000 1.0
O O27 1 0.75032915 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75032915 1.0
O O29 1 0.50000000 0.00000000 0.24967085 1.0
O O30 1 0.50000000 0.75032915 0.00000000 1.0
O O31 1 0.50000000 0.24967085 0.00000000 1.0
O O32 1 0.24967085 0.00000000 0.50000000 1.0
O O33 1 0.25032915 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25032915 1.0
O O35 1 0.50000000 0.50000000 0.74967085 1.0
O O36 1 0.50000000 0.25032915 0.50000000 1.0
O O37 1 0.50000000 0.74967085 0.50000000 1.0
O O38 1 0.24967085 0.50000000 0.00000000 1.0
O O39 1 0.25032915 0.50000000 0.50000000 1.0
| [
[
4.889396005586419,
3.4573250714565766,
8.4686823
],
[
1.629798668528807,
1.1524416904855272,
2.8228941000000014
],
[
0,
0,
0
],
[
3.2595973370576132,
2.3048833809710527,
5.645788200000001
],
[
2.445770899256702,
3.4558077667268834,
4.2361... | [
[
4.88939600558642,
0,
2.8228940999999996
],
[
1.6297986685288055,
4.609766761942101,
2.822894099999999
],
[
0,
0,
5.645788199999999
]
] | [
38,
63,
24,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.672215 | 0 | 0.055734 | 216 | 216 | [
"Cr",
"Eu",
"O",
"Sr",
"W"
] |
mp-1183574 | mp-1183574 | CaEuZn2 | # generated using pymatgen
data_CaEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24784672
_cell_length_b 5.24784672
_cell_length_c 5.24784672
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuZn2
_chemical_formula_sum 'Ca1 Eu1 Zn2'
_cell_volume 102.19471249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 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_CaEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42157600
_cell_length_b 7.42157600
_cell_length_c 7.42157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuZn2
_chemical_formula_sum 'Ca4 Eu4 Zn8'
_cell_volume 408.77885073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.50000000 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
| [
[
3.0298457164578947,
2.142424452056391,
5.24784672
],
[
0,
0,
0
],
[
4.544768574686842,
3.213636678084586,
7.87177008
],
[
1.5149228582289476,
1.071212226028196,
2.623923360000001
]
] | [
[
4.544768574686842,
0,
2.6239233600000005
],
[
1.5149228582289471,
4.28484890411278,
2.62392336
],
[
0,
0,
5.247846719999999
]
] | [
20,
63,
30,
30
] | [
1,
1,
1
] | -0.254497 | 0 | 0 | 225 | 225 | [
"Ca",
"Eu",
"Zn"
] |
mp-752839 | mp-752839 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87556597
_cell_length_b 4.87556597
_cell_length_c 9.78761568
_cell_angle_alpha 89.59885773
_cell_angle_beta 89.59885773
_cell_angle_gamma 91.83965215
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.53112194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03224900 0.03224900 0.66294900 1
Mn Mn1 1 0.96775100 0.96775100 0.33705100 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.49597300 0.49597300 0.82252900 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.50402700 0.50402700 0.17747100 1
O O6 1 0.67358000 0.67358000 0.34373900 1
O O7 1 0.32642000 0.32642000 0.65626100 1
F F8 1 0.79704000 0.20296000 0.50000000 1
F F9 1 0.79285500 0.18555800 0.16808900 1
F F10 1 0.81444200 0.20714500 0.83191100 1
F F11 1 0.71956700 0.71956700 0.66134400 1
F F12 1 0.68928500 0.68928500 0.99310100 1
F F13 1 0.28043300 0.28043300 0.33865600 1
F F14 1 0.31071500 0.31071500 0.00689900 1
F F15 1 0.20296000 0.79704000 0.50000000 1
F F16 1 0.18555800 0.79285500 0.16808900 1
F F17 1 0.20714500 0.81444200 0.83191100 1
| # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78351400
_cell_length_b 7.00489200
_cell_length_c 9.78761568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57663702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn12 O4 F20'
_cell_volume 465.06224374
_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 0.96775100 0.00000000 0.66294900 1.0
Mn Mn1 1 0.03224900 0.00000000 0.33705100 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50402700 0.00000000 0.82252900 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.49597300 0.00000000 0.17747100 1.0
Mn Mn6 1 0.46775100 0.50000000 0.66294900 1.0
Mn Mn7 1 0.53224900 0.50000000 0.33705100 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00402700 0.50000000 0.82252900 1.0
Mn Mn10 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.99597300 0.50000000 0.17747100 1.0
O O12 1 0.32642000 0.00000000 0.34373900 1.0
O O13 1 0.67358000 0.00000000 0.65626100 1.0
O O14 1 0.82642000 0.50000000 0.34373900 1.0
O O15 1 0.17358000 0.50000000 0.65626100 1.0
F F16 1 0.50000000 0.70296000 0.50000000 1.0
F F17 1 0.51079350 0.69635150 0.16808900 1.0
F F18 1 0.48920650 0.69635150 0.83191100 1.0
F F19 1 0.28043300 0.00000000 0.66134400 1.0
F F20 1 0.31071500 0.00000000 0.99310100 1.0
F F21 1 0.71956700 0.00000000 0.33865600 1.0
F F22 1 0.68928500 0.00000000 0.00689900 1.0
F F23 1 0.50000000 0.29704000 0.50000000 1.0
F F24 1 0.51079350 0.30364850 0.16808900 1.0
F F25 1 0.48920650 0.30364850 0.83191100 1.0
F F26 1 0.00000000 0.20296000 0.50000000 1.0
F F27 1 0.01079350 0.19635150 0.16808900 1.0
F F28 1 0.98920650 0.19635150 0.83191100 1.0
F F29 1 0.78043300 0.50000000 0.66134400 1.0
F F30 1 0.81071500 0.50000000 0.99310100 1.0
F F31 1 0.21956700 0.50000000 0.33865600 1.0
F F32 1 0.18928500 0.50000000 0.00689900 1.0
F F33 1 0.00000000 0.79704000 0.50000000 1.0
F F34 1 0.01079350 0.80364850 0.16808900 1.0
F F35 1 0.98920650 0.80364850 0.83191100 1.0
| [
[
0.15217290277679738,
0.15714697957305854,
6.490891653374704
],
[
4.5665130340521705,
4.7157786793019,
3.3649936143453503
],
[
0,
0,
0
],
[
2.3403408201468734,
2.41683955780919,
8.084457609884998
],
[
2.359342968414484,
2.4364628294374793,
... | [
[
4.875446476341443,
0,
0.03413479386002712
],
[
-0.15676053951247518,
4.8729256588749585,
0.03413479386002712
],
[
0,
0,
9.78761568
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.729655 | 0 | 0.04492 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-25407 | mp-25407 | LiFePO4F | # generated using pymatgen
data_LiFePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21172000
_cell_length_b 5.36560926
_cell_length_c 7.39721607
_cell_angle_alpha 106.77179127
_cell_angle_beta 108.76034616
_cell_angle_gamma 97.87983281
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePO4F
_chemical_formula_sum 'Li2 Fe2 P2 O8 F2'
_cell_volume 181.40448709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26875000 0.61381700 0.18738200 1
Li Li1 1 0.73125000 0.38618300 0.81261800 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.32218400 0.64148200 0.76314000 1
P P5 1 0.67781600 0.35851800 0.23686000 1
O O6 1 0.30907900 0.34135700 0.65926100 1
O O7 1 0.69092100 0.65864300 0.34073900 1
O O8 1 0.36797700 0.24233200 0.08407800 1
O O9 1 0.75188000 0.21282500 0.38955200 1
O O10 1 0.63202300 0.75766800 0.91592200 1
O O11 1 0.24812000 0.78717500 0.61044800 1
O O12 1 0.12568800 0.66458800 0.88677900 1
O O13 1 0.87431200 0.33541200 0.11322100 1
F F14 1 0.12908700 0.92913200 0.26355000 1
F F15 1 0.87091300 0.07086800 0.73645000 1
| # generated using pymatgen
data_LiFePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21172000
_cell_length_b 5.36560926
_cell_length_c 7.39721607
_cell_angle_alpha 106.77179127
_cell_angle_beta 108.76034616
_cell_angle_gamma 97.87983281
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePO4F
_chemical_formula_sum 'Li2 Fe2 P2 O8 F2'
_cell_volume 181.40448701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26875000 0.61381700 0.18738200 1.0
Li Li1 1 0.73125000 0.38618300 0.81261800 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.32218400 0.64148200 0.76314000 1.0
P P5 1 0.67781600 0.35851800 0.23686000 1.0
O O6 1 0.30907900 0.34135700 0.65926100 1.0
O O7 1 0.69092100 0.65864300 0.34073900 1.0
O O8 1 0.36797700 0.24233200 0.08407800 1.0
O O9 1 0.75188000 0.21282500 0.38955200 1.0
O O10 1 0.63202300 0.75766800 0.91592200 1.0
O O11 1 0.24812000 0.78717500 0.61044800 1.0
O O12 1 0.12568800 0.66458800 0.88677900 1.0
O O13 1 0.87431200 0.33541200 0.11322100 1.0
F F14 1 0.12908700 0.92913200 0.26355000 1.0
F F15 1 0.87091300 0.07086800 0.73645000 1.0
| [
[
0.5265758555237839,
3.0503259630060358,
-0.014732894333762202
],
[
3.1054896719292957,
1.9191127508224113,
4.187502773749153
],
[
0,
0,
0
],
[
0,
0,
3.698608035
],
[
0.7542226368817647,
3.1878054850241,
4.1118765868252005
],
[
2.8... | [
[
4.934832106057326,
0,
-1.676143622553216
],
[
-1.302766578604246,
4.969438713828447,
-1.5483025680313929
],
[
0,
0,
7.39721607
]
] | [
3,
3,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.5502 | 2.1778 | 0 | 2 | 2 | [
"F",
"Fe",
"Li",
"O",
"P"
] |
mp-11537 | mp-11537 | NbAlRu2 | # generated using pymatgen
data_NbAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38711533
_cell_length_b 4.38711533
_cell_length_c 4.38711533
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlRu2
_chemical_formula_sum 'Nb1 Al1 Ru2'
_cell_volume 59.70657466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NbAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20431800
_cell_length_b 6.20431800
_cell_length_c 6.20431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlRu2
_chemical_formula_sum 'Nb4 Al4 Ru8'
_cell_volume 238.82629857
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.532902216741434,
1.791032333540307,
4.38711533
],
[
0,
0,
0
],
[
3.799353325112151,
2.68654850031046,
6.580672995
],
[
1.2664511083707168,
0.8955161667701529,
2.1935576649999997
]
] | [
[
3.7993533251121514,
0,
2.1935576649999997
],
[
1.2664511083707164,
3.5820646670806133,
2.1935576649999997
],
[
0,
0,
4.38711533
]
] | [
41,
13,
44,
44
] | [
1,
1,
1
] | -0.646952 | 0 | 0 | 225 | 225 | [
"Nb",
"Al",
"Ru"
] |
mp-755313 | mp-755313 | Sc2O3 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71036916
_cell_length_b 5.71036916
_cell_length_c 5.71036905
_cell_angle_alpha 56.10256953
_cell_angle_beta 56.10256953
_cell_angle_gamma 56.10257290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2O3
_chemical_formula_sum 'Sc4 O6'
_cell_volume 119.78422428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64429200 0.64429200 0.64429200 1
Sc Sc1 1 0.85570800 0.85570800 0.85570800 1
Sc Sc2 1 0.14429200 0.14429200 0.14429200 1
Sc Sc3 1 0.35570800 0.35570800 0.35570800 1
O O4 1 0.45008800 0.75000000 0.04991200 1
O O5 1 0.95008800 0.54991200 0.25000000 1
O O6 1 0.25000000 0.95008800 0.54991200 1
O O7 1 0.75000000 0.04991200 0.45008800 1
O O8 1 0.04991200 0.45008800 0.75000000 1
O O9 1 0.54991200 0.25000000 0.95008800 1
| # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37073583
_cell_length_b 5.37073583
_cell_length_c 14.38542427
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2O3
_chemical_formula_sum 'Sc12 O18'
_cell_volume 359.35268117
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.31095867 1.0
Sc Sc1 1 0.66666667 0.33333333 0.18904133 1.0
Sc Sc2 1 0.00000000 0.00000000 0.14429200 1.0
Sc Sc3 1 0.33333333 0.66666667 0.02237467 1.0
Sc Sc4 1 0.00000000 0.00000000 0.64429200 1.0
Sc Sc5 1 0.33333333 0.66666667 0.52237467 1.0
Sc Sc6 1 0.66666667 0.33333333 0.47762533 1.0
Sc Sc7 1 0.00000000 0.00000000 0.35570800 1.0
Sc Sc8 1 0.66666667 0.33333333 0.97762533 1.0
Sc Sc9 1 0.00000000 0.00000000 0.85570800 1.0
Sc Sc10 1 0.33333333 0.66666667 0.81095867 1.0
Sc Sc11 1 0.66666667 0.33333333 0.68904133 1.0
O O12 1 0.36675467 0.03342133 0.08333333 1.0
O O13 1 0.70008800 1.00000000 0.25000000 1.0
O O14 1 0.00000000 0.70008800 0.25000000 1.0
O O15 1 0.66666667 0.63324533 0.08333333 1.0
O O16 1 0.96657867 0.33333333 0.08333333 1.0
O O17 1 0.29991200 0.29991200 0.25000000 1.0
O O18 1 0.03342133 0.36675467 0.41666667 1.0
O O19 1 0.36675467 0.33333333 0.58333333 1.0
O O20 1 0.66666667 0.03342133 0.58333333 1.0
O O21 1 0.33333333 0.96657867 0.41666667 1.0
O O22 1 0.63324533 0.66666667 0.41666667 1.0
O O23 1 0.96657867 0.63324533 0.58333333 1.0
O O24 1 0.70008800 0.70008800 0.75000000 1.0
O O25 1 0.03342133 0.66666667 0.91666667 1.0
O O26 1 0.33333333 0.36675467 0.91666667 1.0
O O27 1 0.00000000 0.29991200 0.75000000 1.0
O O28 1 0.29991200 0.00000000 0.75000000 1.0
O O29 1 0.63324533 0.96657867 0.91666667 1.0
| [
[
4.147192823108872,
2.851388507002332,
3.6378164644029067
],
[
5.508039951259439,
3.7870343827797823,
6.794321489222717
],
[
0.928781898319435,
0.6385808770749607,
3.9673498465276986
],
[
2.2896290264700023,
1.5742267528524112,
7.123854871347508
],
[
... | [
[
4.739819384271703,
0,
2.525651142875208
],
[
1.6970024653071714,
4.425615259854744,
2.525651142875208
],
[
0,
0,
5.71036905
]
] | [
21,
21,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.930001 | 4.1629 | 0.038732 | 167 | 167 | [
"Sc",
"O"
] |
mp-756156 | mp-756156 | Rb2ZrO3 | # generated using pymatgen
data_Rb2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62459741
_cell_length_b 6.62459741
_cell_length_c 5.97341900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.46563607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZrO3
_chemical_formula_sum 'Rb4 Zr2 O6'
_cell_volume 243.96210697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80609600 0.47970700 0.25620900 1
Rb Rb1 1 0.52029300 0.19390400 0.75620900 1
Rb Rb2 1 0.19390400 0.52029300 0.75620900 1
Rb Rb3 1 0.47970700 0.80609600 0.25620900 1
Zr Zr4 1 0.91285100 0.91285100 0.73620200 1
Zr Zr5 1 0.08714900 0.08714900 0.23620200 1
O O6 1 0.88634700 0.13431500 0.49282900 1
O O7 1 0.86568500 0.11365300 0.99282900 1
O O8 1 0.65439900 0.65439900 0.70572200 1
O O9 1 0.34560100 0.34560100 0.20572200 1
O O10 1 0.11365300 0.86568500 0.99282900 1
O O11 1 0.13431500 0.88634700 0.49282900 1
| # generated using pymatgen
data_Rb2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45999600
_cell_length_b 10.94941200
_cell_length_c 5.97341900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZrO3
_chemical_formula_sum 'Rb8 Zr4 O12'
_cell_volume 487.92421370
_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 0.64290150 0.16319450 0.25620900 1.0
Rb Rb1 1 0.35709850 0.16319450 0.75620900 1.0
Rb Rb2 1 0.35709850 0.83680550 0.75620900 1.0
Rb Rb3 1 0.64290150 0.83680550 0.25620900 1.0
Rb Rb4 1 0.14290150 0.66319450 0.25620900 1.0
Rb Rb5 1 0.85709850 0.66319450 0.75620900 1.0
Rb Rb6 1 0.85709850 0.33680550 0.75620900 1.0
Rb Rb7 1 0.14290150 0.33680550 0.25620900 1.0
Zr Zr8 1 0.91285100 0.00000000 0.73620200 1.0
Zr Zr9 1 0.08714900 0.00000000 0.23620200 1.0
Zr Zr10 1 0.41285100 0.50000000 0.73620200 1.0
Zr Zr11 1 0.58714900 0.50000000 0.23620200 1.0
O O12 1 0.51033100 0.37601600 0.49282900 1.0
O O13 1 0.48966900 0.37601600 0.99282900 1.0
O O14 1 0.65439900 0.00000000 0.70572200 1.0
O O15 1 0.34560100 0.00000000 0.20572200 1.0
O O16 1 0.48966900 0.62398400 0.99282900 1.0
O O17 1 0.51033100 0.62398400 0.49282900 1.0
O O18 1 0.01033100 0.87601600 0.49282900 1.0
O O19 1 0.98966900 0.87601600 0.99282900 1.0
O O20 1 0.15439900 0.50000000 0.70572200 1.0
O O21 1 0.84560100 0.50000000 0.20572200 1.0
O O22 1 0.98966900 0.12398400 0.99282900 1.0
O O23 1 0.01033100 0.12398400 0.49282900 1.0
| [
[
4.442975291429,
2.957440130254521,
4.177143334194205
],
[
1.4562657914290005,
1.1954369459208907,
2.9766645589807252
],
[
1.4562657914290003,
3.2076567523311432,
0.023228163702875677
],
[
4.442975291429,
4.969659936664774,
1.2237069389163546
],
[
... | [
[
5.973419,
0,
3.6576642291579915e-16
],
[
-3.77503308184593e-16,
6.165096882585664,
-2.4242259121029197
],
[
0,
0,
6.62459741
]
] | [
37,
37,
37,
37,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.750381 | 3.541 | 0 | 36 | 36 | [
"O",
"Rb",
"Zr"
] |
mp-540262 | mp-540262 | CoP2O7 | # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21189700
_cell_length_b 6.62457457
_cell_length_c 6.95439765
_cell_angle_alpha 88.80840568
_cell_angle_beta 113.35792777
_cell_angle_gamma 94.69151489
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co2 P4 O14'
_cell_volume 261.82647658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.09958200 0.35845300 0.21167200 1
Co Co1 1 0.90041800 0.64154700 0.78832800 1
P P2 1 0.33588200 0.61055300 0.64904700 1
P P3 1 0.66411800 0.38944700 0.35095300 1
P P4 1 0.22010700 0.85632900 0.25185800 1
P P5 1 0.77989300 0.14367100 0.74814200 1
O O6 1 0.40212000 0.38372200 0.20675400 1
O O7 1 0.57113500 0.10027300 0.81155600 1
O O8 1 0.42886500 0.89972700 0.18844400 1
O O9 1 0.90028900 0.94977500 0.77271300 1
O O10 1 0.30746600 0.80092000 0.49526700 1
O O11 1 0.20113900 0.65177900 0.78489800 1
O O12 1 0.06471300 0.66996700 0.12718300 1
O O13 1 0.59788000 0.61627800 0.79324600 1
O O14 1 0.69253400 0.19908000 0.50473300 1
O O15 1 0.24346900 0.41662800 0.52011700 1
O O16 1 0.09971100 0.05022500 0.22728700 1
O O17 1 0.93528700 0.33003300 0.87281700 1
O O18 1 0.79886100 0.34822100 0.21510200 1
O O19 1 0.75653100 0.58337200 0.47988300 1
| # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21189700
_cell_length_b 6.62457457
_cell_length_c 6.95439765
_cell_angle_alpha 88.80840568
_cell_angle_beta 113.35792777
_cell_angle_gamma 94.69151489
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co2 P4 O14'
_cell_volume 261.82647672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.09958200 0.35845300 0.21167200 1.0
Co Co1 1 0.90041800 0.64154700 0.78832800 1.0
P P2 1 0.33588200 0.61055300 0.64904700 1.0
P P3 1 0.66411800 0.38944700 0.35095300 1.0
P P4 1 0.22010700 0.85632900 0.25185800 1.0
P P5 1 0.77989300 0.14367100 0.74814200 1.0
O O6 1 0.40212000 0.38372200 0.20675400 1.0
O O7 1 0.57113500 0.10027300 0.81155600 1.0
O O8 1 0.42886500 0.89972700 0.18844400 1.0
O O9 1 0.90028900 0.94977500 0.77271300 1.0
O O10 1 0.30746600 0.80092000 0.49526700 1.0
O O11 1 0.20113900 0.65177900 0.78489800 1.0
O O12 1 0.06471300 0.66996700 0.12718300 1.0
O O13 1 0.59788000 0.61627800 0.79324600 1.0
O O14 1 0.69253400 0.19908000 0.50473300 1.0
O O15 1 0.24346900 0.41662800 0.52011700 1.0
O O16 1 0.09971100 0.05022500 0.22728700 1.0
O O17 1 0.93528700 0.33003300 0.87281700 1.0
O O18 1 0.79886100 0.34822100 0.21510200 1.0
O O19 1 0.75653100 0.58337200 0.47988300 1.0
| [
[
0.9083684352339394,
4.235394125274953,
5.815983822349171
],
[
5.325142667675863,
2.366451297234939,
3.7390316808888127
],
[
2.122151330020764,
2.5710688942602093,
3.3215467173959925
],
[
4.111359772889037,
4.030776528249683,
6.23346878584199
],
[
... | [
[
5.70280721504993,
0,
2.4628548894694267
],
[
0.5307038878598718,
6.601845422509891,
0.13776296376855668
],
[
0,
0,
6.95439765
]
] | [
27,
27,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.060819 | 0.0556 | 0.075587 | 2 | 2 | [
"Co",
"O",
"P"
] |
mp-1220390 | mp-1220390 | NbAu4 | # generated using pymatgen
data_NbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17136294
_cell_length_b 12.17136294
_cell_length_c 12.17136276
_cell_angle_alpha 13.88452765
_cell_angle_beta 13.88452765
_cell_angle_gamma 13.88452990
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAu4
_chemical_formula_sum 'Nb1 Au4'
_cell_volume 90.35815353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.60129800 0.60129800 0.60129800 1
Au Au2 1 0.20027100 0.20027100 0.20027100 1
Au Au3 1 0.79972900 0.79972900 0.79972900 1
Au Au4 1 0.39870200 0.39870200 0.39870200 1
| # generated using pymatgen
data_NbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94228375
_cell_length_b 2.94228375
_cell_length_c 36.15670850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAu4
_chemical_formula_sum 'Nb3 Au12'
_cell_volume 271.07447599
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.66666667 0.33333333 0.33333333 1.0
Nb Nb2 1 0.33333333 0.66666667 0.66666667 1.0
Au Au3 1 0.33333333 0.66666667 0.26796467 1.0
Au Au4 1 0.00000000 0.00000000 0.20027100 1.0
Au Au5 1 0.66666667 0.33333333 0.13306233 1.0
Au Au6 1 0.33333333 0.66666667 0.06536867 1.0
Au Au7 1 0.00000000 0.00000000 0.60129800 1.0
Au Au8 1 0.66666667 0.33333333 0.53360433 1.0
Au Au9 1 0.33333333 0.66666667 0.46639567 1.0
Au Au10 1 0.00000000 0.00000000 0.39870200 1.0
Au Au11 1 0.66666667 0.33333333 0.93463133 1.0
Au Au12 1 0.33333333 0.66666667 0.86693767 1.0
Au Au13 1 0.00000000 0.00000000 0.79972900 1.0
Au Au14 1 0.66666667 0.33333333 0.73203533 1.0
| [
[
0,
0,
0
],
[
2.621308382013796,
1.5283723064002799,
2.8145576845740043
],
[
0.8730646883480153,
0.509046513002023,
5.001094938439643
],
[
3.4863517441260594,
2.032741928669627,
7.881529823365528
],
[
1.7381080504602784,
1.0134161352713704,
... | [
[
2.920712038914858,
0,
0.3556310009025856
],
[
1.4387043935592165,
2.5417884416716503,
0.35563100090258565
],
[
0,
0,
12.17136276
]
] | [
41,
79,
79,
79,
79
] | [
1,
1,
1
] | 0.002883 | 0 | 0.073232 | 166 | 166 | [
"Au",
"Nb"
] |
mp-777599 | mp-777599 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46419206
_cell_length_b 5.46419206
_cell_length_c 7.17873273
_cell_angle_alpha 71.47891576
_cell_angle_beta 71.47891576
_cell_angle_gamma 70.66633351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.28916951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.16956000 0.16956000 0.84419400 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.15731900 0.15731900 0.32091100 1
Mn Mn4 1 0.84268100 0.84268100 0.67908900 1
Mn Mn5 1 0.83044000 0.83044000 0.15580600 1
O O6 1 0.47352900 0.86115500 0.82906400 1
O O7 1 0.80664500 0.19335500 0.50000000 1
O O8 1 0.39628300 0.39628300 0.79801400 1
O O9 1 0.06067400 0.06067400 0.12947800 1
O O10 1 0.93932600 0.93932600 0.87052200 1
O O11 1 0.60371700 0.60371700 0.20198600 1
O O12 1 0.19335500 0.80664500 0.50000000 1
O O13 1 0.86115500 0.47352900 0.82906400 1
O O14 1 0.52647100 0.13884500 0.17093600 1
O O15 1 0.13884500 0.52647100 0.17093600 1
F F16 1 0.74526400 0.74526400 0.46264200 1
F F17 1 0.25473600 0.25473600 0.53735800 1
| # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91540800
_cell_length_b 6.32021200
_cell_length_c 7.17873273
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.91564118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn12 O20 F4'
_cell_volume 372.57833884
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.33044000 0.50000000 0.84419400 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.34268100 0.50000000 0.32091100 1.0
Mn Mn4 1 0.65731900 0.50000000 0.67908900 1.0
Mn Mn5 1 0.66956000 0.50000000 0.15580600 1.0
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.83044000 0.00000000 0.84419400 1.0
Mn Mn8 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn9 1 0.84268100 0.00000000 0.32091100 1.0
Mn Mn10 1 0.15731900 0.00000000 0.67908900 1.0
Mn Mn11 1 0.16956000 0.00000000 0.15580600 1.0
O O12 1 0.83265800 0.69381300 0.82906400 1.0
O O13 1 0.00000000 0.19335500 0.50000000 1.0
O O14 1 0.10371700 0.50000000 0.79801400 1.0
O O15 1 0.43932600 0.50000000 0.12947800 1.0
O O16 1 0.56067400 0.50000000 0.87052200 1.0
O O17 1 0.89628300 0.50000000 0.20198600 1.0
O O18 1 0.00000000 0.80664500 0.50000000 1.0
O O19 1 0.83265800 0.30618700 0.82906400 1.0
O O20 1 0.16734200 0.30618700 0.17093600 1.0
O O21 1 0.16734200 0.69381300 0.17093600 1.0
O O22 1 0.33265800 0.19381300 0.82906400 1.0
O O23 1 0.50000000 0.69335500 0.50000000 1.0
O O24 1 0.60371700 0.00000000 0.79801400 1.0
O O25 1 0.93932600 0.00000000 0.12947800 1.0
O O26 1 0.06067400 0.00000000 0.87052200 1.0
O O27 1 0.39628300 0.00000000 0.20198600 1.0
O O28 1 0.50000000 0.30664500 0.50000000 1.0
O O29 1 0.33265800 0.80618700 0.82906400 1.0
O O30 1 0.66734200 0.80618700 0.17093600 1.0
O O31 1 0.66734200 0.19381300 0.17093600 1.0
F F32 1 0.75473600 0.50000000 0.46264200 1.0
F F33 1 0.24526400 0.50000000 0.53735800 1.0
F F34 1 0.25473600 0.00000000 0.46264200 1.0
F F35 1 0.74526400 0.00000000 0.53735800 1.0
| [
[
3.253773503626605,
2.5042679351380666,
8.914453052521107
],
[
5.404127336703357,
4.159288528112112,
4.001312800999238
],
[
3.253773503626605,
2.5042679351380666,
5.325086687521107
],
[
5.483786219619143,
4.220598015700162,
7.800315505087789
],
[
... | [
[
5.18118421121603,
0,
1.7357203225211073
],
[
1.3263627960371809,
5.008535870276133,
1.7357203225211073
],
[
0,
0,
7.17873273
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.946179 | 0 | 0.0534 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-981234 | mp-981234 | Yb2InSn | # generated using pymatgen
data_Yb2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565032
_cell_length_b 5.40565032
_cell_length_c 5.40565032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2InSn
_chemical_formula_sum 'Yb2 In1 Sn1'
_cell_volume 111.69374402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Yb2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64474400
_cell_length_b 7.64474400
_cell_length_c 7.64474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2InSn
_chemical_formula_sum 'Yb8 In4 Sn4'
_cell_volume 446.77497538
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.68143050109548,
3.310271252978151,
8.108475480000001
],
[
1.5604768336984933,
1.1034237509927167,
2.70282516
],
[
3.1209536673969875,
2.2068475019854334,
5.405650320000001
],
[
0,
0,
0
]
] | [
[
4.68143050109548,
0,
2.702825160000001
],
[
1.5604768336984935,
4.413695003970869,
2.7028251600000006
],
[
0,
0,
5.40565032
]
] | [
70,
70,
49,
50
] | [
1,
1,
1
] | -0.568253 | 0 | 0.010909 | 225 | 225 | [
"Yb",
"In",
"Sn"
] |
mp-1215537 | mp-1215537 | YbZnGa3 | # generated using pymatgen
data_YbZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21610800
_cell_length_b 4.21610800
_cell_length_c 6.24761429
_cell_angle_alpha 70.28040149
_cell_angle_beta 70.28040149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnGa3
_chemical_formula_sum 'Yb1 Zn1 Ga3'
_cell_volume 97.59564670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99979700 0.99979700 0.00040600 1
Zn Zn1 1 0.38821400 0.38821400 0.22357100 1
Ga Ga2 1 0.60863900 0.60863900 0.78272200 1
Ga Ga3 1 0.75167500 0.25167500 0.49665000 1
Ga Ga4 1 0.25167500 0.75167500 0.49665000 1
| # generated using pymatgen
data_YbZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21610800
_cell_length_b 4.21610800
_cell_length_c 10.98087600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnGa3
_chemical_formula_sum 'Yb2 Zn2 Ga6'
_cell_volume 195.19129336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00020300 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50020300 1.0
Zn Zn2 1 0.50000000 0.50000000 0.11178550 1.0
Zn Zn3 1 0.00000000 0.00000000 0.61178550 1.0
Ga Ga4 1 0.00000000 0.00000000 0.39136100 1.0
Ga Ga5 1 0.00000000 0.50000000 0.24832500 1.0
Ga Ga6 1 0.50000000 0.00000000 0.24832500 1.0
Ga Ga7 1 0.50000000 0.50000000 0.89136100 1.0
Ga Ga8 1 0.50000000 0.00000000 0.74832500 1.0
Ga Ga9 1 0.00000000 0.50000000 0.74832500 1.0
| [
[
3.458243450374112,
3.935163372380794,
3.400479602056459
],
[
1.3428106035900174,
1.5279996325342144,
3.746290705314213
],
[
2.105249200980048,
2.3955802025835986,
-0.3742160358178637
],
[
2.8549577253835627,
0.9905833301599594,
1.7173834586194918
],
... | [
[
3.968855174785291,
0,
-1.4225875260397924
],
[
-0.5099095584510638,
3.9359623727424613,
-1.422588876035441
],
[
0,
0,
6.24761496499786
]
] | [
70,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.412255 | 0 | 0 | 107 | 107 | [
"Ga",
"Yb",
"Zn"
] |
mp-14208 | mp-14208 | LiYSi | # generated using pymatgen
data_LiYSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01521713
_cell_length_b 7.01521713
_cell_length_c 4.23997000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999182
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYSi
_chemical_formula_sum 'Li3 Y3 Si3'
_cell_volume 180.70729570
_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 0.23266800 0.00000000 0.50000000 1
Li Li1 1 0.76733200 0.76733200 0.50000000 1
Li Li2 1 0.00000000 0.23266800 0.50000000 1
Y Y3 1 0.00000000 0.57565200 0.00000000 1
Y Y4 1 0.57565200 0.00000000 0.00000000 1
Y Y5 1 0.42434800 0.42434800 0.00000000 1
Si Si6 1 0.33333300 0.66666700 0.50000000 1
Si Si7 1 0.66666700 0.33333300 0.50000000 1
Si Si8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiYSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01521713
_cell_length_b 7.01521713
_cell_length_c 4.23997000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYSi
_chemical_formula_sum 'Li3 Y3 Si3'
_cell_volume 180.70728065
_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 0.23266800 0.00000000 0.50000000 1.0
Li Li1 1 0.76733200 0.76733200 0.50000000 1.0
Li Li2 1 0.00000000 0.23266800 0.50000000 1.0
Y Y3 1 0.00000000 0.57565200 0.00000000 1.0
Y Y4 1 0.57565200 0.00000000 0.00000000 1.0
Y Y5 1 0.42434800 0.42434800 0.00000000 1.0
Si Si6 1 0.33333333 0.66666667 0.50000000 1.0
Si Si7 1 0.66666667 0.33333333 0.50000000 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.1199850000000016,
4.661815644476868,
2.691499629840827
],
[
2.1199850000000002,
1.4135411039408552,
-0.8161084714097522
],
[
2.119985000000002,
6.075356748417723,
-1.8753928931632455
],
[
4.239970000000002,
6.075356748417723,
0.5307143389526752
],
... | [
[
4.23997,
0,
2.5962328444904013e-16
],
[
2.3259920681806704e-15,
6.075356748417723,
-3.5076094323660856
],
[
0,
0,
7.01521713
]
] | [
3,
3,
3,
39,
39,
39,
14,
14,
14
] | [
1,
1,
1
] | -0.589394 | 0 | 0 | 189 | 189 | [
"Li",
"Y",
"Si"
] |
mp-1509 | mp-1509 | Sn2S3 | # generated using pymatgen
data_Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80154900
_cell_length_b 9.27176800
_cell_length_c 14.43049400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2S3
_chemical_formula_sum 'Sn8 S12'
_cell_volume 508.63278178
_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 0.75000000 0.34026400 0.54990400 1
Sn Sn1 1 0.25000000 0.65973600 0.45009600 1
Sn Sn2 1 0.75000000 0.84026400 0.95009600 1
Sn Sn3 1 0.25000000 0.15973600 0.04990400 1
Sn Sn4 1 0.75000000 0.96851600 0.33706000 1
Sn Sn5 1 0.25000000 0.03148400 0.66294000 1
Sn Sn6 1 0.75000000 0.46851600 0.16294000 1
Sn Sn7 1 0.25000000 0.53148400 0.83706000 1
S S8 1 0.75000000 0.48212900 0.39491000 1
S S9 1 0.25000000 0.51787100 0.60509000 1
S S10 1 0.75000000 0.98212900 0.10509000 1
S S11 1 0.25000000 0.01787100 0.89491000 1
S S12 1 0.75000000 0.83147800 0.50498700 1
S S13 1 0.25000000 0.16852200 0.49501300 1
S S14 1 0.75000000 0.33147800 0.99501300 1
S S15 1 0.25000000 0.66852200 0.00498700 1
S S16 1 0.75000000 0.21969800 0.70756800 1
S S17 1 0.25000000 0.78030200 0.29243200 1
S S18 1 0.75000000 0.71969800 0.79243200 1
S S19 1 0.25000000 0.28030200 0.20756800 1
| # generated using pymatgen
data_Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80154900
_cell_length_b 9.27176800
_cell_length_c 14.43049400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2S3
_chemical_formula_sum 'Sn8 S12'
_cell_volume 508.63278178
_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 0.75000000 0.84026400 0.04990400 1.0
Sn Sn1 1 0.25000000 0.15973600 0.95009600 1.0
Sn Sn2 1 0.75000000 0.34026400 0.45009600 1.0
Sn Sn3 1 0.25000000 0.65973600 0.54990400 1.0
Sn Sn4 1 0.75000000 0.46851600 0.83706000 1.0
Sn Sn5 1 0.25000000 0.53148400 0.16294000 1.0
Sn Sn6 1 0.75000000 0.96851600 0.66294000 1.0
Sn Sn7 1 0.25000000 0.03148400 0.33706000 1.0
S S8 1 0.75000000 0.98212900 0.89491000 1.0
S S9 1 0.25000000 0.01787100 0.10509000 1.0
S S10 1 0.75000000 0.48212900 0.60509000 1.0
S S11 1 0.25000000 0.51787100 0.39491000 1.0
S S12 1 0.75000000 0.33147800 0.00498700 1.0
S S13 1 0.25000000 0.66852200 0.99501300 1.0
S S14 1 0.75000000 0.83147800 0.49501300 1.0
S S15 1 0.25000000 0.16852200 0.50498700 1.0
S S16 1 0.75000000 0.71969800 0.20756800 1.0
S S17 1 0.25000000 0.28030200 0.79243200 1.0
S S18 1 0.75000000 0.21969800 0.29243200 1.0
S S19 1 0.25000000 0.78030200 0.70756800 1.0
| [
[
2.85116175,
3.154848866752,
7.935386372576
],
[
0.9503872499999997,
6.1169191332479995,
6.495107627424
],
[
2.8511617499999997,
7.790732866752,
13.710354627424001
],
[
0.9503872499999999,
1.4810351332479998,
0.720139372576
],
[
2.8511617499999997... | [
[
3.801549,
0,
2.327777407325911e-16
],
[
-5.677320501818428e-16,
9.271768,
5.677320501818428e-16
],
[
0,
0,
14.430494
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.697726 | 0.8572 | 0.003994 | 62 | 62 | [
"Sn",
"S"
] |
mp-22010 | mp-22010 | Ta2CuO6 | # generated using pymatgen
data_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79461100
_cell_length_b 4.79461100
_cell_length_c 9.16489700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CuO6
_chemical_formula_sum 'Ta4 Cu2 O12'
_cell_volume 210.68535259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.66847700 1
Ta Ta1 1 0.50000000 0.50000000 0.16847700 1
Ta Ta2 1 0.50000000 0.50000000 0.83152300 1
Ta Ta3 1 0.00000000 0.00000000 0.33152300 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.20397900 0.79602100 0.82411800 1
O O7 1 0.70397900 0.70397900 0.32411800 1
O O8 1 0.81245700 0.18754300 0.50000000 1
O O9 1 0.29602100 0.29602100 0.67588200 1
O O10 1 0.79602100 0.20397900 0.82411800 1
O O11 1 0.18754300 0.81245700 0.50000000 1
O O12 1 0.31245700 0.31245700 0.00000000 1
O O13 1 0.68754300 0.68754300 0.00000000 1
O O14 1 0.29602100 0.29602100 0.32411800 1
O O15 1 0.20397900 0.79602100 0.17588200 1
O O16 1 0.70397900 0.70397900 0.67588200 1
O O17 1 0.79602100 0.20397900 0.17588200 1
| # generated using pymatgen
data_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79461100
_cell_length_b 4.79461100
_cell_length_c 9.16489700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CuO6
_chemical_formula_sum 'Ta4 Cu2 O12'
_cell_volume 210.68535259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.66847700 1.0
Ta Ta1 1 0.50000000 0.50000000 0.16847700 1.0
Ta Ta2 1 0.50000000 0.50000000 0.83152300 1.0
Ta Ta3 1 0.00000000 0.00000000 0.33152300 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.20397900 0.79602100 0.82411800 1.0
O O7 1 0.70397900 0.70397900 0.32411800 1.0
O O8 1 0.81245700 0.18754300 0.50000000 1.0
O O9 1 0.29602100 0.29602100 0.67588200 1.0
O O10 1 0.79602100 0.20397900 0.82411800 1.0
O O11 1 0.18754300 0.81245700 0.50000000 1.0
O O12 1 0.31245700 0.31245700 0.00000000 1.0
O O13 1 0.68754300 0.68754300 0.00000000 1.0
O O14 1 0.29602100 0.29602100 0.32411800 1.0
O O15 1 0.20397900 0.79602100 0.17588200 1.0
O O16 1 0.70397900 0.70397900 0.67588200 1.0
O O17 1 0.79602100 0.20397900 0.17588200 1.0
| [
[
0,
0,
6.126522851869
],
[
2.3973055,
2.3973055,
1.544074351869
],
[
2.3973055,
2.3973055,
7.620822648131
],
[
0,
0,
3.038374148131
],
[
0,
0,
0
],
[
2.3973055,
2.3973055,
4.5824485
],
[
0.9779999571689997,
3.81... | [
[
4.794611,
0,
2.935852507153345e-16
],
[
-2.935852507153345e-16,
4.794611,
2.935852507153345e-16
],
[
0,
0,
9.164897
]
] | [
73,
73,
73,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.742949 | 0 | 0.060895 | 136 | 136 | [
"Cu",
"O",
"Ta"
] |
mp-1027706 | mp-1027706 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27281754
_cell_length_b 3.27281754
_cell_length_c 37.26166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 345.65000239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666700 0.33333300 0.41789900 1
Te Te1 1 0.66666700 0.33333300 0.52135400 1
Mo Mo2 1 0.33333300 0.66666700 0.09391600 1
Mo Mo3 1 0.33333300 0.66666700 0.46963800 1
Mo Mo4 1 0.66666700 0.33333300 0.28172500 1
W W5 1 0.66666700 0.33333300 0.65764200 1
S S6 1 0.33333300 0.66666700 0.32302600 1
S S7 1 0.33333300 0.66666700 0.69906900 1
S S8 1 0.66666700 0.33333300 0.05261700 1
S S9 1 0.66666700 0.33333300 0.13522700 1
S S10 1 0.33333300 0.66666700 0.24045600 1
S S11 1 0.33333300 0.66666700 0.61617700 1
| # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27281754
_cell_length_b 3.27281754
_cell_length_c 37.26166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 345.64996985
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666667 0.33333333 0.41789900 1.0
Te Te1 1 0.66666667 0.33333333 0.52135400 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09391600 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46963800 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28172500 1.0
W W5 1 0.66666667 0.33333333 0.65764200 1.0
S S6 1 0.33333333 0.66666667 0.32302600 1.0
S S7 1 0.33333333 0.66666667 0.69906900 1.0
S S8 1 0.66666667 0.33333333 0.05261700 1.0
S S9 1 0.66666667 0.33333333 0.13522700 1.0
S S10 1 0.33333333 0.66666667 0.24045600 1.0
S S11 1 0.33333333 0.66666667 0.61617700 1.0
| [
[
1.7494087663424855e-16,
1.8895619993796928,
21.690054786569
],
[
1.7494087663424855e-16,
1.8895619993796928,
17.835148820174
],
[
1.63640899953439,
0.9447809996898464,
33.762202094196
],
[
1.63640899953439,
0.9447809996898464,
19.762173294177998
],
[... | [
[
3.272817999068781,
0,
9.271138839323303e-16
],
[
-1.636408999534391,
2.834342999069539,
2.0040227622771576e-16
],
[
0,
0,
37.261669
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.968396 | 0 | 0.060054 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-9780 | mp-9780 | RbHfAgTe3 | # generated using pymatgen
data_RbHfAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24610200
_cell_length_b 9.27419800
_cell_length_c 11.07239719
_cell_angle_alpha 67.35448750
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHfAgTe3
_chemical_formula_sum 'Rb2 Hf2 Ag2 Te6'
_cell_volume 402.40677417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74786900 0.28232700 1
Rb Rb1 1 0.25000000 0.25213100 0.71767300 1
Hf Hf2 1 0.25000000 0.69353300 0.83225800 1
Hf Hf3 1 0.75000000 0.30646700 0.16774200 1
Ag Ag4 1 0.25000000 0.07542100 0.39862700 1
Ag Ag5 1 0.75000000 0.92457900 0.60137300 1
Te Te6 1 0.25000000 0.73880000 0.56417000 1
Te Te7 1 0.75000000 0.89438700 0.86224100 1
Te Te8 1 0.75000000 0.45639700 0.87508000 1
Te Te9 1 0.75000000 0.26120000 0.43583000 1
Te Te10 1 0.25000000 0.54360300 0.12492000 1
Te Te11 1 0.25000000 0.10561300 0.13775900 1
| # generated using pymatgen
data_RbHfAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27419800
_cell_length_b 4.24610200
_cell_length_c 11.07239719
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.64551250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHfAgTe3
_chemical_formula_sum 'Rb2 Hf2 Ag2 Te6'
_cell_volume 402.40677432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25213100 0.25000000 0.28232700 1.0
Rb Rb1 1 0.74786900 0.75000000 0.71767300 1.0
Hf Hf2 1 0.30646700 0.75000000 0.83225800 1.0
Hf Hf3 1 0.69353300 0.25000000 0.16774200 1.0
Ag Ag4 1 0.92457900 0.75000000 0.39862700 1.0
Ag Ag5 1 0.07542100 0.25000000 0.60137300 1.0
Te Te6 1 0.26120000 0.75000000 0.56417000 1.0
Te Te7 1 0.10561300 0.25000000 0.86224100 1.0
Te Te8 1 0.54360300 0.25000000 0.87508000 1.0
Te Te9 1 0.73880000 0.25000000 0.43583000 1.0
Te Te10 1 0.45639700 0.75000000 0.12492000 1.0
Te Te11 1 0.89438700 0.75000000 0.13775900 1.0
| [
[
1.0615255000000001,
2.158039802763695,
2.2257194957607065
],
[
3.184576499999999,
6.401160782502278,
5.275846714707133
],
[
3.1845764999999995,
2.623112525764707,
8.120749282750738
],
[
1.0615255,
5.936088059501266,
-0.6191830722828985
],
[
3.184... | [
[
4.246102,
0,
2.599987611576587e-16
],
[
-5.240998800003063e-16,
8.559200585265973,
-3.5708309795321624
],
[
0,
0,
11.07239719
]
] | [
37,
37,
72,
72,
47,
47,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.982018 | 0.3194 | 0 | 11 | 11 | [
"Ag",
"Hf",
"Rb",
"Te"
] |
mp-867325 | mp-867325 | Pu2HgSb | # generated using pymatgen
data_Pu2HgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33946654
_cell_length_b 5.33946654
_cell_length_c 5.33946654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2HgSb
_chemical_formula_sum 'Pu2 Hg1 Sb1'
_cell_volume 107.64121984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25000000 0.25000000 0.25000000 1
Pu Pu1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pu2HgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55114600
_cell_length_b 7.55114600
_cell_length_c 7.55114600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2HgSb
_chemical_formula_sum 'Pu8 Hg4 Sb4'
_cell_volume 430.56487878
_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
Pu Pu0 1 0.75000000 0.25000000 0.75000000 1.0
Pu Pu1 1 0.75000000 0.25000000 0.25000000 1.0
Pu Pu2 1 0.75000000 0.75000000 0.25000000 1.0
Pu Pu3 1 0.75000000 0.75000000 0.75000000 1.0
Pu Pu4 1 0.25000000 0.25000000 0.25000000 1.0
Pu Pu5 1 0.25000000 0.25000000 0.75000000 1.0
Pu Pu6 1 0.25000000 0.75000000 0.75000000 1.0
Pu Pu7 1 0.25000000 0.75000000 0.25000000 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
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.624113666296998,
3.2697421304159953,
8.00919981
],
[
1.5413712220989992,
1.0899140434719976,
2.6697332699999996
],
[
3.082742444197999,
2.179828086943997,
5.33946654
],
[
0,
0,
0
]
] | [
[
4.624113666296998,
0,
2.66973327
],
[
1.5413712220989997,
4.359656173887994,
2.66973327
],
[
0,
0,
5.339466539999999
]
] | [
94,
94,
80,
51
] | [
1,
1,
1
] | -0.45441 | 0 | 0.043818 | 225 | 225 | [
"Hg",
"Pu",
"Sb"
] |
mp-1184971 | mp-1184971 | LaAg2Hg | # generated using pymatgen
data_LaAg2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12985746
_cell_length_b 5.12985746
_cell_length_c 5.12985746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg2Hg
_chemical_formula_sum 'La1 Ag2 Hg1'
_cell_volume 95.45548683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaAg2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25471399
_cell_length_b 7.25471399
_cell_length_c 7.25471399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg2Hg
_chemical_formula_sum 'La4 Ag8 Hg4'
_cell_volume 381.82194619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.442586878153116,
3.1413833075524424,
7.694786190000001
],
[
1.4808622927177049,
1.0471277691841465,
2.56492873
],
[
2.96172458543541,
2.0942555383682944,
5.12985746
]
] | [
[
4.442586878153116,
0,
2.564928730000001
],
[
1.480862292717705,
4.18851107673659,
2.5649287300000005
],
[
0,
0,
5.12985746
]
] | [
57,
47,
47,
80
] | [
1,
1,
1
] | -0.275386 | 0 | 0.029302 | 225 | 225 | [
"Ag",
"Hg",
"La"
] |
mp-5178 | mp-5178 | V2CuS4 | # generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98089473
_cell_length_b 6.98089473
_cell_length_c 6.98089473
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CuS4
_chemical_formula_sum 'V4 Cu2 S8'
_cell_volume 240.55714932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.12500000 1
V V1 1 0.12500000 0.62500000 0.12500000 1
V V2 1 0.12500000 0.12500000 0.12500000 1
V V3 1 0.12500000 0.12500000 0.62500000 1
Cu Cu4 1 0.75000000 0.75000000 0.75000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.88107400 0.88107400 0.35677900 1
S S7 1 0.36892600 0.36892600 0.36892600 1
S S8 1 0.88107400 0.88107400 0.88107400 1
S S9 1 0.89322100 0.36892600 0.36892600 1
S S10 1 0.36892600 0.89322100 0.36892600 1
S S11 1 0.35677900 0.88107400 0.88107400 1
S S12 1 0.88107400 0.35677900 0.88107400 1
S S13 1 0.36892600 0.36892600 0.89322100 1
| # generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87247600
_cell_length_b 9.87247600
_cell_length_c 9.87247600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CuS4
_chemical_formula_sum 'V16 Cu8 S32'
_cell_volume 962.22859864
_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
V V0 1 0.37500000 0.12500000 0.87500000 1.0
V V1 1 0.37500000 0.37500000 0.62500000 1.0
V V2 1 0.12500000 0.12500000 0.62500000 1.0
V V3 1 0.12500000 0.37500000 0.87500000 1.0
V V4 1 0.37500000 0.62500000 0.37500000 1.0
V V5 1 0.37500000 0.87500000 0.12500000 1.0
V V6 1 0.12500000 0.62500000 0.12500000 1.0
V V7 1 0.12500000 0.87500000 0.37500000 1.0
V V8 1 0.87500000 0.12500000 0.37500000 1.0
V V9 1 0.87500000 0.37500000 0.12500000 1.0
V V10 1 0.62500000 0.12500000 0.12500000 1.0
V V11 1 0.62500000 0.37500000 0.37500000 1.0
V V12 1 0.87500000 0.62500000 0.87500000 1.0
V V13 1 0.87500000 0.87500000 0.62500000 1.0
V V14 1 0.62500000 0.62500000 0.62500000 1.0
V V15 1 0.62500000 0.87500000 0.87500000 1.0
Cu Cu16 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.00000000 0.00000000 0.00000000 1.0
S S24 1 0.38107367 0.11892633 0.11892633 1.0
S S25 1 0.36892633 0.36892633 0.86892633 1.0
S S26 1 0.38107367 0.38107367 0.38107367 1.0
S S27 1 0.13107367 0.86892633 0.13107367 1.0
S S28 1 0.13107367 0.13107367 0.86892633 1.0
S S29 1 0.11892633 0.38107367 0.11892633 1.0
S S30 1 0.11892633 0.11892633 0.38107367 1.0
S S31 1 0.36892633 0.63107367 0.13107367 1.0
S S32 1 0.38107367 0.61892633 0.61892633 1.0
S S33 1 0.36892633 0.86892633 0.36892633 1.0
S S34 1 0.38107367 0.88107367 0.88107367 1.0
S S35 1 0.13107367 0.36892633 0.63107367 1.0
S S36 1 0.13107367 0.63107367 0.36892633 1.0
S S37 1 0.11892633 0.88107367 0.61892633 1.0
S S38 1 0.11892633 0.61892633 0.88107367 1.0
S S39 1 0.36892633 0.13107367 0.63107367 1.0
S S40 1 0.88107367 0.11892633 0.61892633 1.0
S S41 1 0.86892633 0.36892633 0.36892633 1.0
S S42 1 0.88107367 0.38107367 0.88107367 1.0
S S43 1 0.63107367 0.86892633 0.63107367 1.0
S S44 1 0.63107367 0.13107367 0.36892633 1.0
S S45 1 0.61892633 0.38107367 0.61892633 1.0
S S46 1 0.61892633 0.11892633 0.88107367 1.0
S S47 1 0.86892633 0.63107367 0.63107367 1.0
S S48 1 0.88107367 0.61892633 0.11892633 1.0
S S49 1 0.86892633 0.86892633 0.86892633 1.0
S S50 1 0.88107367 0.88107367 0.38107367 1.0
S S51 1 0.63107367 0.36892633 0.13107367 1.0
S S52 1 0.63107367 0.63107367 0.86892633 1.0
S S53 1 0.61892633 0.88107367 0.11892633 1.0
S S54 1 0.61892633 0.61892633 0.38107367 1.0
S S55 1 0.86892633 0.13107367 0.13107367 1.0
| [
[
7.053237540212394,
4.987392094003709,
8.7261184125
],
[
7.053237540212394,
4.987392094003709,
12.2165657775
],
[
4.030421451549938,
4.987392094003709,
10.471342094999999
],
[
6.04563217732491,
2.1374537545730186,
10.471342094999999
],
[
2.0152107... | [
[
6.0456321773249115,
0,
3.4904473649999996
],
[
2.0152107257749683,
5.699876678861381,
3.4904473650000005
],
[
0,
0,
6.980894729999999
]
] | [
23,
23,
23,
23,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.043333 | 0 | 0.059858 | 227 | 227 | [
"Cu",
"S",
"V"
] |
mp-1208891 | mp-1208891 | Sm2Si5Pt3 | # generated using pymatgen
data_Sm2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21935996
_cell_length_b 8.21935996
_cell_length_c 8.21935996
_cell_angle_alpha 136.49196887
_cell_angle_beta 105.11297530
_cell_angle_gamma 90.80210856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si5Pt3
_chemical_formula_sum 'Sm4 Si10 Pt6'
_cell_volume 351.41318574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63896200 0.36937400 0.26958800 1
Sm Sm1 1 0.36103800 0.63062600 0.73041200 1
Sm Sm2 1 0.09978600 0.86937400 0.23041200 1
Sm Sm3 1 0.90021400 0.13062600 0.76958800 1
Si Si4 1 0.27231800 0.52231800 0.25000000 1
Si Si5 1 0.72768200 0.47768200 0.75000000 1
Si Si6 1 0.72768200 0.97768200 0.25000000 1
Si Si7 1 0.27231800 0.02231800 0.75000000 1
Si Si8 1 0.46044700 0.11146500 0.34898200 1
Si Si9 1 0.53955300 0.88853500 0.65101800 1
Si Si10 1 0.76248300 0.61146500 0.15101800 1
Si Si11 1 0.23751700 0.38853500 0.84898200 1
Si Si12 1 0.00000000 0.25000000 0.25000000 1
Si Si13 1 0.00000000 0.75000000 0.75000000 1
Pt Pt14 1 0.24736500 0.13675500 0.11061000 1
Pt Pt15 1 0.75263500 0.86324500 0.88939000 1
Pt Pt16 1 0.02614500 0.63675500 0.38939000 1
Pt Pt17 1 0.97385500 0.36324500 0.61061000 1
Pt Pt18 1 0.50000000 0.25000000 0.75000000 1
Pt Pt19 1 0.50000000 0.75000000 0.25000000 1
| # generated using pymatgen
data_Sm2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09256000
_cell_length_b 9.99439600
_cell_length_c 11.54228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si5Pt3
_chemical_formula_sum 'Sm8 Si20 Pt12'
_cell_volume 702.82637175
_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 0.50000000 0.76958800 0.86937400 1.0
Sm Sm1 1 0.50000000 0.23041200 0.13062600 1.0
Sm Sm2 1 0.00000000 0.23041200 0.86937400 1.0
Sm Sm3 1 0.00000000 0.76958800 0.13062600 1.0
Sm Sm4 1 0.00000000 0.26958800 0.36937400 1.0
Sm Sm5 1 0.00000000 0.73041200 0.63062600 1.0
Sm Sm6 1 0.50000000 0.73041200 0.36937400 1.0
Sm Sm7 1 0.50000000 0.26958800 0.63062600 1.0
Si Si8 1 0.75000000 0.50000000 0.77231800 1.0
Si Si9 1 0.25000000 0.50000000 0.22768200 1.0
Si Si10 1 0.75000000 0.50000000 0.22768200 1.0
Si Si11 1 0.25000000 0.50000000 0.77231800 1.0
Si Si12 1 0.00000000 0.34898200 0.11146500 1.0
Si Si13 1 0.00000000 0.65101800 0.88853500 1.0
Si Si14 1 0.50000000 0.65101800 0.11146500 1.0
Si Si15 1 0.50000000 0.34898200 0.88853500 1.0
Si Si16 1 0.25000000 0.00000000 0.00000000 1.0
Si Si17 1 0.75000000 0.00000000 0.00000000 1.0
Si Si18 1 0.25000000 0.00000000 0.27231800 1.0
Si Si19 1 0.75000000 0.00000000 0.72768200 1.0
Si Si20 1 0.25000000 0.00000000 0.72768200 1.0
Si Si21 1 0.75000000 0.00000000 0.27231800 1.0
Si Si22 1 0.50000000 0.84898200 0.61146500 1.0
Si Si23 1 0.50000000 0.15101800 0.38853500 1.0
Si Si24 1 0.00000000 0.15101800 0.61146500 1.0
Si Si25 1 0.00000000 0.84898200 0.38853500 1.0
Si Si26 1 0.75000000 0.50000000 0.50000000 1.0
Si Si27 1 0.25000000 0.50000000 0.50000000 1.0
Pt Pt28 1 0.50000000 0.61061000 0.63675500 1.0
Pt Pt29 1 0.50000000 0.38939000 0.36324500 1.0
Pt Pt30 1 0.00000000 0.38939000 0.63675500 1.0
Pt Pt31 1 0.00000000 0.61061000 0.36324500 1.0
Pt Pt32 1 0.25000000 0.50000000 0.00000000 1.0
Pt Pt33 1 0.75000000 0.50000000 0.00000000 1.0
Pt Pt34 1 0.00000000 0.11061000 0.13675500 1.0
Pt Pt35 1 0.00000000 0.88939000 0.86324500 1.0
Pt Pt36 1 0.50000000 0.88939000 0.13675500 1.0
Pt Pt37 1 0.50000000 0.11061000 0.86324500 1.0
Pt Pt38 1 0.75000000 0.00000000 0.50000000 1.0
Pt Pt39 1 0.25000000 0.00000000 0.50000000 1.0
| [
[
4.272936396761922,
6.801606015755274,
5.730700787372396
],
[
3.8104577904199126,
0.7539374614126817,
6.8896765605064685
],
[
5.7949179859134885,
2.7278383059097657,
10.13596045092388
],
[
2.288476201268345,
4.8277051712581915,
2.484416896954983
],
[
... | [
[
5.658669689657497,
0,
2.258040013803626
],
[
2.4247244975243367,
7.555543477167956,
2.142977374537887
],
[
0,
0,
8.219359959537352
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.947026 | 0 | 0 | 72 | 72 | [
"Pt",
"Si",
"Sm"
] |
mp-1222326 | mp-1222326 | LiMgCoF6 | # generated using pymatgen
data_LiMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66047200
_cell_length_b 4.66047200
_cell_length_c 9.21835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgCoF6
_chemical_formula_sum 'Li2 Mg2 Co2 F12'
_cell_volume 200.22264208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16899400 1
Li Li1 1 0.00000000 0.00000000 0.66899400 1
Mg Mg2 1 0.50000000 0.50000000 0.83332300 1
Mg Mg3 1 0.00000000 0.00000000 0.33332300 1
Co Co4 1 0.50000000 0.50000000 0.49993300 1
Co Co5 1 0.00000000 0.00000000 0.99993300 1
F F6 1 0.19242700 0.80757300 0.16178600 1
F F7 1 0.80757300 0.19242700 0.16178600 1
F F8 1 0.30757300 0.30757300 0.66178600 1
F F9 1 0.69242700 0.69242700 0.66178600 1
F F10 1 0.80252800 0.19747200 0.84095300 1
F F11 1 0.19747200 0.80252800 0.84095300 1
F F12 1 0.69747200 0.69747200 0.34095300 1
F F13 1 0.30252800 0.30252800 0.34095300 1
F F14 1 0.21099100 0.78900900 0.49613600 1
F F15 1 0.78900900 0.21099100 0.49613600 1
F F16 1 0.28900900 0.28900900 0.99613600 1
F F17 1 0.71099100 0.71099100 0.99613600 1
| # generated using pymatgen
data_LiMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66047200
_cell_length_b 4.66047200
_cell_length_c 9.21835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgCoF6
_chemical_formula_sum 'Li2 Mg2 Co2 F12'
_cell_volume 200.22264208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16899400 1.0
Li Li1 1 0.00000000 0.00000000 0.66899400 1.0
Mg Mg2 1 0.50000000 0.50000000 0.83332300 1.0
Mg Mg3 1 0.00000000 0.00000000 0.33332300 1.0
Co Co4 1 0.50000000 0.50000000 0.49993300 1.0
Co Co5 1 0.00000000 0.00000000 0.99993300 1.0
F F6 1 0.19242700 0.80757300 0.16178600 1.0
F F7 1 0.80757300 0.19242700 0.16178600 1.0
F F8 1 0.30757300 0.30757300 0.66178600 1.0
F F9 1 0.69242700 0.69242700 0.66178600 1.0
F F10 1 0.80252800 0.19747200 0.84095300 1.0
F F11 1 0.19747200 0.80252800 0.84095300 1.0
F F12 1 0.69747200 0.69747200 0.34095300 1.0
F F13 1 0.30252800 0.30252800 0.34095300 1.0
F F14 1 0.21099100 0.78900900 0.49613600 1.0
F F15 1 0.78900900 0.21099100 0.49613600 1.0
F F16 1 0.28900900 0.28900900 0.99613600 1.0
F F17 1 0.71099100 0.71099100 0.99613600 1.0
| [
[
2.330236,
2.330236,
1.5578465158760002
],
[
0,
0,
6.167023515875999
],
[
2.330236,
2.330236,
7.681866410342001
],
[
0,
0,
3.0727846666666663
],
[
2.330236,
2.330236,
4.608559370282
],
[
0,
0,
9.217736370282
],
[
0.... | [
[
4.660472,
0,
2.853716058657932e-16
],
[
-2.853716058657932e-16,
4.660472,
2.853716058657932e-16
],
[
0,
0,
9.218354
]
] | [
3,
3,
12,
12,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.895299 | 2.4806 | 0.044264 | 102 | 102 | [
"Co",
"F",
"Li",
"Mg"
] |
mp-1077398 | mp-1077398 | TbSi2 | # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77510488
_cell_length_b 7.77510488
_cell_length_c 7.77510488
_cell_angle_alpha 150.09247316
_cell_angle_beta 150.09247316
_cell_angle_gamma 42.80567937
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2
_chemical_formula_sum 'Tb2 Si4'
_cell_volume 116.55162899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1
Si Si2 1 0.83274200 0.33274200 0.50000000 1
Si Si3 1 0.91725800 0.91725800 0.00000000 1
Si Si4 1 0.66725800 0.16725800 0.50000000 1
Si Si5 1 0.08274200 0.08274200 0.00000000 1
| # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01256800
_cell_length_b 4.01256800
_cell_length_c 14.47783201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2
_chemical_formula_sum 'Tb4 Si8'
_cell_volume 233.10325837
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.66725800 1.0
Si Si5 1 0.50000000 0.50000000 0.58274200 1.0
Si Si6 1 0.50000000 0.00000000 0.83274200 1.0
Si Si7 1 0.00000000 0.00000000 0.91725800 1.0
Si Si8 1 0.00000000 0.50000000 0.16725800 1.0
Si Si9 1 0.00000000 0.00000000 0.08274200 1.0
Si Si10 1 0.00000000 0.50000000 0.33274200 1.0
Si Si11 1 0.50000000 0.50000000 0.41725800 1.0
| [
[
0.7617653399023723,
2.900102958474295,
2.852151489157214
],
[
1.8000701845777138,
1.9334019723161966,
-1.0354009507224489
],
[
3.1362578436777135,
1.2866480781448717,
3.9674646544304544
],
[
3.30225755473077,
3.54685685264562,
4.588989813522536
],
[
... | [
[
3.8766798739283974,
0,
-1.0354009504817745
],
[
-0.2765395047729695,
3.866803944632393,
-1.035400950963123
],
[
0,
0,
7.77510488
]
] | [
65,
65,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.514093 | 0 | 0.019823 | 141 | 141 | [
"Si",
"Tb"
] |
mp-1113351 | mp-1113351 | CsRb2TbCl6 | # generated using pymatgen
data_CsRb2TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36761598
_cell_length_b 8.36761598
_cell_length_c 8.36761598
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2TbCl6
_chemical_formula_sum 'Cs1 Rb2 Tb1 Cl6'
_cell_volume 414.27642868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77601700 0.22398300 0.22398300 1
Cl Cl5 1 0.22398300 0.22398300 0.77601700 1
Cl Cl6 1 0.22398300 0.77601700 0.77601700 1
Cl Cl7 1 0.22398300 0.77601700 0.22398300 1
Cl Cl8 1 0.77601700 0.22398300 0.77601700 1
Cl Cl9 1 0.77601700 0.77601700 0.22398300 1
| # generated using pymatgen
data_CsRb2TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83359600
_cell_length_b 11.83359600
_cell_length_c 11.83359600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2TbCl6
_chemical_formula_sum 'Cs4 Rb8 Tb4 Cl24'
_cell_volume 1657.10571624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22398300 0.00000000 1.0
Cl Cl17 1 0.72398300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77601700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72398300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27601700 1.0
Cl Cl21 1 0.77601700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72398300 0.50000000 1.0
Cl Cl23 1 0.72398300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27601700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22398300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77601700 1.0
Cl Cl27 1 0.77601700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22398300 0.50000000 1.0
Cl Cl29 1 0.22398300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77601700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22398300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77601700 1.0
Cl Cl33 1 0.27601700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72398300 0.00000000 1.0
Cl Cl35 1 0.22398300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27601700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72398300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27601700 1.0
Cl Cl39 1 0.27601700 0.50000000 0.00000000 1.0
| [
[
4.831045338528413,
3.4160649190931034,
8.36761598
],
[
2.415522669264207,
1.708032459546551,
4.18380799
],
[
7.24656800779262,
5.124097378639654,
12.551423969999998
],
[
0,
0,
0
],
[
3.497594697323815,
5.301848900639744,
6.058011720048339... | [
[
7.246568007792622,
0,
4.183807989999999
],
[
2.415522669264206,
6.832129838186204,
4.183807989999999
],
[
0,
0,
8.36761598
]
] | [
55,
37,
37,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.423846 | 4.4297 | 0.079187 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Tb"
] |
mp-756906 | mp-756906 | Li4TiCo3O8 | # generated using pymatgen
data_Li4TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10024500
_cell_length_b 5.56253651
_cell_length_c 6.46087990
_cell_angle_alpha 89.78467451
_cell_angle_beta 89.56704599
_cell_angle_gamma 89.62757983
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiCo3O8
_chemical_formula_sum 'Li4 Ti1 Co3 O8'
_cell_volume 183.28672869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00358100 0.91600800 0.62122300 1
Li Li1 1 0.50483000 0.57844800 0.12538000 1
Li Li2 1 0.00225400 0.42106000 0.87582100 1
Li Li3 1 0.50687100 0.08709700 0.37458500 1
Ti Ti4 1 0.50140600 0.08054000 0.87662700 1
Co Co5 1 0.01123900 0.91118800 0.13922400 1
Co Co6 1 0.50326200 0.58148300 0.62193100 1
Co Co7 1 0.98995200 0.42628100 0.38257300 1
O O8 1 0.63142000 0.92586200 0.10842200 1
O O9 1 0.60763600 0.92412600 0.64109900 1
O O10 1 0.10719300 0.59351900 0.13164600 1
O O11 1 0.11862300 0.57408600 0.61151400 1
O O12 1 0.63230800 0.42062000 0.37227400 1
O O13 1 0.60700000 0.39366500 0.87052100 1
O O14 1 0.10879700 0.09440400 0.35952400 1
O O15 1 0.13723000 0.07161100 0.88763900 1
| # generated using pymatgen
data_Li4TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10024500
_cell_length_b 5.56253651
_cell_length_c 6.46087990
_cell_angle_alpha 89.78467451
_cell_angle_beta 89.56704599
_cell_angle_gamma 89.62757983
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiCo3O8
_chemical_formula_sum 'Li4 Ti1 Co3 O8'
_cell_volume 183.28672874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00358100 0.91600800 0.62122300 1.0
Li Li1 1 0.50483000 0.57844800 0.12538000 1.0
Li Li2 1 0.00225400 0.42106000 0.87582100 1.0
Li Li3 1 0.50687100 0.08709700 0.37458500 1.0
Ti Ti4 1 0.50140600 0.08054000 0.87662700 1.0
Co Co5 1 0.01123900 0.91118800 0.13922400 1.0
Co Co6 1 0.50326200 0.58148300 0.62193100 1.0
Co Co7 1 0.98995200 0.42628100 0.38257300 1.0
O O8 1 0.63142000 0.92586200 0.10842200 1.0
O O9 1 0.60763600 0.92412600 0.64109900 1.0
O O10 1 0.10719300 0.59351900 0.13164600 1.0
O O11 1 0.11862300 0.57408600 0.61151400 1.0
O O12 1 0.63230800 0.42062000 0.37227400 1.0
O O13 1 0.60700000 0.39366500 0.87052100 1.0
O O14 1 0.10879700 0.09440400 0.35952400 1.0
O O15 1 0.13723000 0.07161100 0.88763900 1.0
| [
[
0.0512388858243424,
5.095185255886812,
4.032934108439768
],
[
2.595506760161221,
3.2175480136605947,
0.8416133181026622
],
[
0.026653389586333554,
2.342096033925141,
5.667463310590443
],
[
2.5882278872923656,
0.4844666752167815,
2.441503990309152
],
... | [
[
5.100099387973989,
0,
0.038539496783553936
],
[
0.03599906323526382,
5.56238073890928,
0.02090473487577224
],
[
0,
0,
6.4608799
]
] | [
3,
3,
3,
3,
22,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.076127 | 0.9869 | 0.078617 | 1 | 1 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-28408 | mp-28408 | KTcCl3 | # generated using pymatgen
data_KTcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32995358
_cell_length_b 8.32995358
_cell_length_c 9.06021125
_cell_angle_alpha 86.36834409
_cell_angle_beta 86.36834409
_cell_angle_gamma 118.29012383
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTcCl3
_chemical_formula_sum 'K4 Tc4 Cl12'
_cell_volume 549.34371819
_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 0.44738400 0.11473600 0.60383500 1
K K1 1 0.11473600 0.44738400 0.10383500 1
K K2 1 0.50611500 0.17128300 0.10676700 1
K K3 1 0.17128300 0.50611500 0.60676700 1
Tc Tc4 1 0.77590300 0.67962500 0.79098900 1
Tc Tc5 1 0.67962500 0.77590300 0.29098900 1
Tc Tc6 1 0.95492000 0.85570600 0.93211300 1
Tc Tc7 1 0.85570600 0.95492000 0.43211300 1
Cl Cl8 1 0.48805100 0.51544400 0.94327400 1
Cl Cl9 1 0.51544400 0.48805100 0.44327400 1
Cl Cl10 1 0.12527900 0.14898100 0.78816900 1
Cl Cl11 1 0.14898100 0.12527900 0.28816900 1
Cl Cl12 1 0.80035700 0.40090600 0.82126100 1
Cl Cl13 1 0.40090600 0.80035700 0.32126100 1
Cl Cl14 1 0.66214200 0.86933700 0.66737600 1
Cl Cl15 1 0.86933700 0.66214200 0.16737600 1
Cl Cl16 1 0.76919100 0.97297200 0.05670100 1
Cl Cl17 1 0.97297200 0.76919100 0.55670100 1
Cl Cl18 1 0.82405000 0.22921800 0.39591400 1
Cl Cl19 1 0.22921800 0.82405000 0.89591400 1
| # generated using pymatgen
data_KTcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54430400
_cell_length_b 14.30200600
_cell_length_c 9.06021125
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.09447173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTcCl3
_chemical_formula_sum 'K8 Tc8 Cl24'
_cell_volume 1098.68743637
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.71894000 0.83367600 0.60383500 1.0
K K1 1 0.71894000 0.16632400 0.10383500 1.0
K K2 1 0.66130100 0.83258400 0.10676700 1.0
K K3 1 0.66130100 0.16741600 0.60676700 1.0
K K4 1 0.21894000 0.33367600 0.60383500 1.0
K K5 1 0.21894000 0.66632400 0.10383500 1.0
K K6 1 0.16130100 0.33258400 0.10676700 1.0
K K7 1 0.16130100 0.66741600 0.60676700 1.0
Tc Tc8 1 0.27223600 0.95186100 0.79098900 1.0
Tc Tc9 1 0.27223600 0.04813900 0.29098900 1.0
Tc Tc10 1 0.09468700 0.95039300 0.93211300 1.0
Tc Tc11 1 0.09468700 0.04960700 0.43211300 1.0
Tc Tc12 1 0.77223600 0.45186100 0.79098900 1.0
Tc Tc13 1 0.77223600 0.54813900 0.29098900 1.0
Tc Tc14 1 0.59468700 0.45039300 0.93211300 1.0
Tc Tc15 1 0.59468700 0.54960700 0.43211300 1.0
Cl Cl16 1 0.49825250 0.01369650 0.94327400 1.0
Cl Cl17 1 0.49825250 0.98630350 0.44327400 1.0
Cl Cl18 1 0.86287000 0.01185100 0.78816900 1.0
Cl Cl19 1 0.86287000 0.98814900 0.28816900 1.0
Cl Cl20 1 0.39936850 0.80027450 0.82126100 1.0
Cl Cl21 1 0.39936850 0.19972550 0.32126100 1.0
Cl Cl22 1 0.23426050 0.10359750 0.66737600 1.0
Cl Cl23 1 0.23426050 0.89640250 0.16737600 1.0
Cl Cl24 1 0.12891850 0.10189050 0.05670100 1.0
Cl Cl25 1 0.12891850 0.89810950 0.55670100 1.0
Cl Cl26 1 0.47336600 0.70258400 0.39591400 1.0
Cl Cl27 1 0.47336600 0.29741600 0.89591400 1.0
Cl Cl28 1 0.99825250 0.51369650 0.94327400 1.0
Cl Cl29 1 0.99825250 0.48630350 0.44327400 1.0
Cl Cl30 1 0.36287000 0.51185100 0.78816900 1.0
Cl Cl31 1 0.36287000 0.48814900 0.28816900 1.0
Cl Cl32 1 0.89936850 0.30027450 0.82126100 1.0
Cl Cl33 1 0.89936850 0.69972550 0.32126100 1.0
Cl Cl34 1 0.73426050 0.60359750 0.66737600 1.0
Cl Cl35 1 0.73426050 0.39640250 0.16737600 1.0
Cl Cl36 1 0.62891850 0.60189050 0.05670100 1.0
Cl Cl37 1 0.62891850 0.39810950 0.55670100 1.0
Cl Cl38 1 0.97336600 0.20258400 0.39591400 1.0
Cl Cl39 1 0.97336600 0.79741600 0.89591400 1.0
| [
[
1.0624372739913304,
6.456676858407705,
4.7121964876529185
],
[
5.154848262411191,
4.0305072145550165,
0.18209086265291835
],
[
0.799776191156993,
6.044251066426578,
0.2694801383249505
],
[
4.9190558984590025,
3.6021524090154906,
4.79958576332495
],
[... | [
[
8.313226069853032,
0,
-0.5276352494581131
],
[
-3.9893008908377308,
7.293504376556264,
-0.5276352494581131
],
[
0,
0,
9.06021125
]
] | [
19,
19,
19,
19,
43,
43,
43,
43,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.513263 | 1.7152 | 0.050483 | 9 | 9 | [
"Cl",
"K",
"Tc"
] |
mp-1184367 | mp-1184367 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95918767
_cell_length_b 3.95918767
_cell_length_c 12.86089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_chemical_formula_sum Eu4
_cell_volume 174.58786659
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.33333300 0.66666700 0.25000000 1
Eu Eu2 1 0.00000000 0.00000000 0.50000000 1
Eu Eu3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95918767
_cell_length_b 3.95918767
_cell_length_c 12.86089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_chemical_formula_sum Eu4
_cell_volume 174.58785715
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.33333333 0.66666667 0.25000000 1.0
Eu Eu2 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.9795940022614644,
1.1429190013338886,
9.645672000000001
],
[
0,
0,
6.430448
],
[
9.637036352437872e-16,
2.285838002667777,
3.2152240000000005
]
] | [
[
3.959188004522928,
0,
1.1215466821362967e-15
],
[
-1.9795940022614626,
3.4287570040016653,
2.4243032536445834e-16
],
[
0,
0,
12.860896
]
] | [
63,
63,
63,
63
] | [
1,
1,
1
] | 0.039529 | 0 | 0.039529 | 194 | 194 | [
"Eu"
] |
mp-1281354 | mp-1281354 | Li2CoO2 | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07413588
_cell_length_b 5.59563377
_cell_length_c 5.17109041
_cell_angle_alpha 91.76886190
_cell_angle_beta 89.99196772
_cell_angle_gamma 89.98975209
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li4 Co2 O4'
_cell_volume 88.90935594
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49985400 0.16555400 0.64087300 1
Li Li1 1 0.00008400 0.66377200 0.63936300 1
Li Li2 1 0.50010700 0.83448600 0.35912700 1
Li Li3 1 0.99987700 0.33626800 0.36063700 1
Co Co4 1 0.99997900 0.00002000 0.00000100 1
Co Co5 1 0.49997900 0.50002000 0.00000100 1
O O6 1 0.49999000 0.15893200 0.23482400 1
O O7 1 0.00017500 0.65744400 0.24109600 1
O O8 1 0.49997000 0.84111000 0.76517500 1
O O9 1 0.99978500 0.34259600 0.75890400 1
| # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59563377
_cell_length_b 3.07413588
_cell_length_c 5.17109041
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.76886190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li4 Co2 O4'
_cell_volume 88.90935823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33535700 0.00000000 0.35988300 1.0
Li Li1 1 0.16464300 0.50000000 0.64011700 1.0
Li Li2 1 0.83535700 0.50000000 0.35988300 1.0
Li Li3 1 0.66464300 0.00000000 0.64011700 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.34183200 0.00000000 0.76204100 1.0
O O7 1 0.15816800 0.50000000 0.23795900 1.0
O O8 1 0.84183200 0.50000000 0.76204100 1.0
O O9 1 0.65816800 0.00000000 0.23795900 1.0
| [
[
1.5377873354058815,
1.8561932372308603,
4.6122057439243775
],
[
3.074149337338391,
1.8639978628597287,
1.8243940468509636
],
[
1.5372218699179137,
3.3124330070528067,
0.8241351165420631
],
[
0.0008598679854049288,
3.3046283814239383,
3.6119468136154764
... | [
[
3.0741358308279394,
0,
0.0005498392364277098
],
[
0.0007534831984539936,
5.168626244283667,
-0.15961894486291797
],
[
0,
0,
5.59563377
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.72882 | 2.3336 | 0.05289 | 12 | 12 | [
"Co",
"Li",
"O"
] |
mp-8408 | mp-8408 | Er(BRh)4 | # generated using pymatgen
data_Er(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33630400
_cell_length_b 5.33630400
_cell_length_c 7.44528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(BRh)4
_chemical_formula_sum 'Er2 B8 Rh8'
_cell_volume 212.01283845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.16859100 0.50000000 0.14884000 1
B B3 1 0.83140900 0.50000000 0.14884000 1
B B4 1 0.00000000 0.66859100 0.64884000 1
B B5 1 0.33140900 0.00000000 0.35116000 1
B B6 1 0.66859100 0.00000000 0.35116000 1
B B7 1 0.50000000 0.83140900 0.85116000 1
B B8 1 0.50000000 0.16859100 0.85116000 1
B B9 1 0.00000000 0.33140900 0.64884000 1
Rh Rh10 1 0.74858300 0.50000000 0.85439100 1
Rh Rh11 1 0.25141700 0.50000000 0.85439100 1
Rh Rh12 1 0.00000000 0.75141700 0.35439100 1
Rh Rh13 1 0.24858300 0.00000000 0.64560900 1
Rh Rh14 1 0.75141700 0.00000000 0.64560900 1
Rh Rh15 1 0.50000000 0.74858300 0.14560900 1
Rh Rh16 1 0.50000000 0.25141700 0.14560900 1
Rh Rh17 1 0.00000000 0.24858300 0.35439100 1
| # generated using pymatgen
data_Er(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33630400
_cell_length_b 5.33630400
_cell_length_c 7.44528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(BRh)4
_chemical_formula_sum 'Er2 B8 Rh8'
_cell_volume 212.01283845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.16859100 0.50000000 0.14884000 1.0
B B3 1 0.83140900 0.50000000 0.14884000 1.0
B B4 1 0.00000000 0.66859100 0.64884000 1.0
B B5 1 0.33140900 0.00000000 0.35116000 1.0
B B6 1 0.66859100 0.00000000 0.35116000 1.0
B B7 1 0.50000000 0.83140900 0.85116000 1.0
B B8 1 0.50000000 0.16859100 0.85116000 1.0
B B9 1 0.00000000 0.33140900 0.64884000 1.0
Rh Rh10 1 0.74858300 0.50000000 0.85439100 1.0
Rh Rh11 1 0.25141700 0.50000000 0.85439100 1.0
Rh Rh12 1 0.00000000 0.75141700 0.35439100 1.0
Rh Rh13 1 0.24858300 0.00000000 0.64560900 1.0
Rh Rh14 1 0.75141700 0.00000000 0.64560900 1.0
Rh Rh15 1 0.50000000 0.74858300 0.14560900 1.0
Rh Rh16 1 0.50000000 0.25141700 0.14560900 1.0
Rh Rh17 1 0.00000000 0.24858300 0.35439100 1.0
| [
[
2.668152,
2.668152,
3.7226400000000006
],
[
0,
0,
0
],
[
0.8996528276639999,
2.668152,
1.1081554752000002
],
[
4.436651172336,
2.668152,
1.1081554752000005
],
[
-2.1846503810905962e-16,
3.567804827664,
4.8307954752
],
[
1.76849917... | [
[
5.336304,
0,
3.267543806438609e-16
],
[
-3.267543806438609e-16,
5.336304,
3.267543806438609e-16
],
[
0,
0,
7.44528
]
] | [
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.579738 | 0 | 0.01334 | 137 | 137 | [
"B",
"Er",
"Rh"
] |
mp-1222128 | mp-1222128 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13925149
_cell_length_b 10.13925149
_cell_length_c 10.13925092
_cell_angle_alpha 18.81931009
_cell_angle_beta 18.81931009
_cell_angle_gamma 18.81931434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg3 In1'
_cell_volume 94.78119020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24978100 0.24978100 0.24978100 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75021900 0.75021900 0.75021900 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31537758
_cell_length_b 3.31537758
_cell_length_c 29.87079794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg9 In3'
_cell_volume 284.34359421
_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
Mg Mg0 1 0.00000000 0.00000000 0.24978100 1.0
Mg Mg1 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg2 1 0.66666667 0.33333333 0.08355233 1.0
Mg Mg3 1 0.66666667 0.33333333 0.58311433 1.0
Mg Mg4 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg5 1 0.33333333 0.66666667 0.41688567 1.0
Mg Mg6 1 0.33333333 0.66666667 0.91644767 1.0
Mg Mg7 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg8 1 0.00000000 0.00000000 0.75021900 1.0
In In9 1 0.00000000 0.00000000 0.00000000 1.0
In In10 1 0.66666667 0.33333333 0.33333333 1.0
In In11 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
1.2142445920339318,
0.7138812869338556,
2.8122556968549928
],
[
2.430618405791337,
1.429014390473766,
5.611663243099103
],
[
3.646992219548742,
2.144147494013676,
8.411070789343214
],
[
0,
0,
0
]
] | [
[
3.270767613628948,
0,
0.5420377830991
],
[
1.590469197953726,
2.8580287809475315,
0.5420377830991
],
[
0,
0,
10.13925092
]
] | [
12,
12,
12,
49
] | [
1,
1,
1
] | -0.023162 | 0 | 0.059162 | 166 | 166 | [
"In",
"Mg"
] |
mp-1187111 | mp-1187111 | Sr2ZnGa | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51309661
_cell_length_b 5.51309661
_cell_length_c 5.51309661
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnGa
_chemical_formula_sum 'Sr2 Zn1 Ga1'
_cell_volume 118.48730233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79669600
_cell_length_b 7.79669600
_cell_length_c 7.79669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnGa
_chemical_formula_sum 'Sr8 Zn4 Ga4'
_cell_volume 473.94920870
_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
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.774481717777869,
3.376068399291929,
8.269644914999999
],
[
1.5914939059259563,
1.1253561330973094,
2.756548305
],
[
0,
0,
0
],
[
3.182987811851912,
2.2507122661946197,
5.513096609999999
]
] | [
[
4.77448171777787,
0,
2.7565483049999995
],
[
1.5914939059259556,
4.501424532389238,
2.7565483049999995
],
[
0,
0,
5.51309661
]
] | [
38,
38,
30,
31
] | [
1,
1,
1
] | -0.289513 | 0 | 0.023884 | 225 | 225 | [
"Ga",
"Sr",
"Zn"
] |
mp-12716 | mp-12716 | LiTlPd2 | # generated using pymatgen
data_LiTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81546178
_cell_length_b 4.81546178
_cell_length_c 4.81546178
_cell_angle_alpha 128.32811519
_cell_angle_beta 128.32811519
_cell_angle_gamma 76.09409423
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlPd2
_chemical_formula_sum 'Li1 Tl1 Pd2'
_cell_volume 66.80257122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.25000000 0.50000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_LiTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19711600
_cell_length_b 4.19711600
_cell_length_c 7.58439999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlPd2
_chemical_formula_sum 'Li2 Tl2 Pd4'
_cell_volume 133.60514204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
1.4459825938334894,
1.8361568275257698,
2.9863762751205103
],
[
0,
0,
0
],
[
2.6117891219976967,
0.918078413762885,
0.5786453850484228
],
[
0.280176065669283,
2.7542352412886553,
0.578645385192599
]
] | [
[
3.777595650161903,
0,
-1.829085505023665
],
[
-0.8856304624949239,
3.67231365505154,
-1.8290855047353125
],
[
0,
0,
4.81546178
]
] | [
3,
81,
46,
46
] | [
1,
1,
1
] | -0.406567 | 0 | 0 | 139 | 139 | [
"Li",
"Tl",
"Pd"
] |
mp-12633 | mp-12633 | Mn5B2P | # generated using pymatgen
data_Mn5B2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46269936
_cell_length_b 6.46269936
_cell_length_c 6.46269936
_cell_angle_alpha 129.46044553
_cell_angle_beta 129.46044553
_cell_angle_gamma 74.27081706
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5B2P
_chemical_formula_sum 'Mn10 B4 P2'
_cell_volume 156.85147414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19153800 0.69153800 0.16162800 1
Mn Mn1 1 0.47009000 0.97009000 0.16162800 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.52991000 0.02991000 0.83837200 1
Mn Mn5 1 0.02991000 0.19153800 0.50000000 1
Mn Mn6 1 0.69153800 0.52991000 0.50000000 1
Mn Mn7 1 0.97009000 0.80846200 0.50000000 1
Mn Mn8 1 0.30846200 0.47009000 0.50000000 1
Mn Mn9 1 0.80846200 0.30846200 0.83837200 1
B B10 1 0.88113700 0.38113700 0.26227300 1
B B11 1 0.38113700 0.11886300 0.50000000 1
B B12 1 0.61886300 0.88113700 0.50000000 1
B B13 1 0.11886300 0.61886300 0.73772700 1
P P14 1 0.75000000 0.75000000 0.00000000 1
P P15 1 0.25000000 0.25000000 0.00000000 1
| # generated using pymatgen
data_Mn5B2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51760600
_cell_length_b 5.51760600
_cell_length_c 10.30427000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5B2P
_chemical_formula_sum 'Mn20 B8 P4'
_cell_volume 313.70294802
_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 0.83081400 0.33081400 0.13927600 1.0
Mn Mn1 1 0.33081400 0.83081400 0.36072400 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.16918600 0.66918600 0.13927600 1.0
Mn Mn5 1 0.66918600 0.83081400 0.13927600 1.0
Mn Mn6 1 0.33081400 0.16918600 0.13927600 1.0
Mn Mn7 1 0.83081400 0.66918600 0.36072400 1.0
Mn Mn8 1 0.16918600 0.33081400 0.36072400 1.0
Mn Mn9 1 0.66918600 0.16918600 0.36072400 1.0
Mn Mn10 1 0.33081400 0.83081400 0.63927600 1.0
Mn Mn11 1 0.83081400 0.33081400 0.86072400 1.0
Mn Mn12 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn14 1 0.66918600 0.16918600 0.63927600 1.0
Mn Mn15 1 0.16918600 0.33081400 0.63927600 1.0
Mn Mn16 1 0.83081400 0.66918600 0.63927600 1.0
Mn Mn17 1 0.33081400 0.16918600 0.86072400 1.0
Mn Mn18 1 0.66918600 0.83081400 0.86072400 1.0
Mn Mn19 1 0.16918600 0.66918600 0.86072400 1.0
B B20 1 0.88113650 0.38113650 0.50000000 1.0
B B21 1 0.38113650 0.11886350 0.50000000 1.0
B B22 1 0.61886350 0.88113650 0.50000000 1.0
B B23 1 0.61886350 0.11886350 0.00000000 1.0
B B24 1 0.38113650 0.88113650 0.00000000 1.0
B B25 1 0.88113650 0.61886350 0.00000000 1.0
B B26 1 0.11886350 0.38113650 0.00000000 1.0
B B27 1 0.11886350 0.61886350 0.50000000 1.0
P P28 1 0.50000000 0.50000000 0.25000000 1.0
P P29 1 0.00000000 0.00000000 0.25000000 1.0
P P30 1 0.00000000 0.00000000 0.75000000 1.0
P P31 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
0.9224452055097864,
0.14548696303058758,
4.140911615562129
],
[
2.002603057495135,
1.5004078766412912,
-0.03357293776161994
],
[
0,
0,
0
],
[
1.9388800869951537,
2.4320789540385714,
-2.3553606823451076
],
[
1.8751571164951732,
3.3637500314358... | [
[
4.9896144152358275,
0,
-2.355360681894636
],
[
-1.1118542412455192,
4.864157908077143,
-2.35536068279558
],
[
0,
0,
6.46269936
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5,
15,
15
] | [
1,
1,
1
] | -0.48075 | 0 | 0 | 140 | 140 | [
"B",
"Mn",
"P"
] |
mp-1227067 | mp-1227067 | CaNdCrO4 | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62137161
_cell_length_b 6.62137161
_cell_length_c 6.62137161
_cell_angle_alpha 145.99058405
_cell_angle_beta 145.99058405
_cell_angle_gamma 48.86074893
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdCrO4
_chemical_formula_sum 'Ca1 Nd1 Cr1 O4'
_cell_volume 90.42135310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64219000 0.64219000 0.00000000 1
Nd Nd1 1 0.35963000 0.35963000 0.00000000 1
Cr Cr2 1 0.00493000 0.00493000 0.00000000 1
O O3 1 0.99581000 0.49581000 0.50000000 1
O O4 1 0.49581000 0.99581000 0.50000000 1
O O5 1 0.83010400 0.83010400 0.00000000 1
O O6 1 0.17152500 0.17152500 0.00000000 1
| # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87284400
_cell_length_b 3.87284400
_cell_length_c 12.05704801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdCrO4
_chemical_formula_sum 'Ca2 Nd2 Cr2 O8'
_cell_volume 180.84270652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14219000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64219000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.35963000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.85963000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00493000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50493000 1.0
O O6 1 0.50000000 0.00000000 0.49581000 1.0
O O7 1 0.00000000 0.50000000 0.49581000 1.0
O O8 1 0.50000000 0.50000000 0.33010400 1.0
O O9 1 0.00000000 0.00000000 0.17152500 1.0
O O10 1 0.00000000 0.50000000 0.99581000 1.0
O O11 1 0.50000000 0.00000000 0.99581000 1.0
O O12 1 0.00000000 0.00000000 0.83010400 1.0
O O13 1 0.50000000 0.50000000 0.67152500 1.0
| [
[
2.1559277519570705,
2.367942600985111,
0.4282784725428347
],
[
1.2073316268336802,
1.326061130805954,
3.9478435652764445
],
[
0.01655074637902857,
0.01817835379382519,
0.0541191468365066
],
[
3.516271269746479,
1.8281966723157128,
4.876454337412589
],
... | [
[
3.7035260842450244,
0,
-1.1326143243668425
],
[
-0.34637671730211,
3.6872928587880702,
-1.1326143243336444
],
[
0,
0,
6.62137161
]
] | [
20,
60,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.126379 | 2.4357 | 0.062371 | 107 | 107 | [
"Ca",
"Cr",
"Nd",
"O"
] |
mp-1189564 | mp-1189564 | NaNb(CuS2)2 | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61664872
_cell_length_b 9.61664872
_cell_length_c 7.49889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.60989240
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb(CuS2)2
_chemical_formula_sum 'Na2 Nb2 Cu4 S8'
_cell_volume 381.65668827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18829400 0.82621000 0.75000000 1
Na Na1 1 0.82621000 0.18829400 0.25000000 1
Nb Nb2 1 0.64006000 0.86378900 0.75000000 1
Nb Nb3 1 0.86378900 0.64006000 0.25000000 1
Cu Cu4 1 0.14647200 0.35807800 0.75000000 1
Cu Cu5 1 0.35807800 0.14647200 0.25000000 1
Cu Cu6 1 0.72937300 0.72937300 0.00000000 1
Cu Cu7 1 0.72937300 0.72937300 0.50000000 1
S S8 1 0.98038900 0.99235200 0.75000000 1
S S9 1 0.99235200 0.98038900 0.25000000 1
S S10 1 0.39936600 0.61333100 0.00012800 1
S S11 1 0.61333100 0.39936600 0.99987200 1
S S12 1 0.39936600 0.61333100 0.49987200 1
S S13 1 0.61333100 0.39936600 0.50012800 1
S S14 1 0.79815000 0.21826500 0.75000000 1
S S15 1 0.21826500 0.79815000 0.25000000 1
| # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52530000
_cell_length_b 18.42256199
_cell_length_c 7.49889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb(CuS2)2
_chemical_formula_sum 'Na4 Nb4 Cu8 S16'
_cell_volume 763.31337594
_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 0.00725200 0.81895800 0.25000000 1.0
Na Na1 1 0.50725200 0.68104200 0.75000000 1.0
Na Na2 1 0.50725200 0.31895800 0.25000000 1.0
Na Na3 1 0.00725200 0.18104200 0.75000000 1.0
Nb Nb4 1 0.25192450 0.61186450 0.25000000 1.0
Nb Nb5 1 0.75192450 0.88813550 0.75000000 1.0
Nb Nb6 1 0.75192450 0.11186450 0.25000000 1.0
Nb Nb7 1 0.25192450 0.38813550 0.75000000 1.0
Cu Cu8 1 0.75227500 0.60580300 0.25000000 1.0
Cu Cu9 1 0.25227500 0.89419700 0.75000000 1.0
Cu Cu10 1 0.72937300 0.00000000 0.00000000 1.0
Cu Cu11 1 0.72937300 0.00000000 0.50000000 1.0
Cu Cu12 1 0.25227500 0.10580300 0.25000000 1.0
Cu Cu13 1 0.75227500 0.39419700 0.75000000 1.0
Cu Cu14 1 0.22937300 0.50000000 0.00000000 1.0
Cu Cu15 1 0.22937300 0.50000000 0.50000000 1.0
S S16 1 0.48637050 0.50598150 0.25000000 1.0
S S17 1 0.98637050 0.99401850 0.75000000 1.0
S S18 1 0.00634850 0.60698250 0.99987200 1.0
S S19 1 0.50634850 0.89301750 0.00012800 1.0
S S20 1 0.00634850 0.60698250 0.50012800 1.0
S S21 1 0.50634850 0.89301750 0.49987200 1.0
S S22 1 0.50820750 0.71005750 0.25000000 1.0
S S23 1 0.00820750 0.78994250 0.75000000 1.0
S S24 1 0.98637050 0.00598150 0.25000000 1.0
S S25 1 0.48637050 0.49401850 0.75000000 1.0
S S26 1 0.50634850 0.10698250 0.99987200 1.0
S S27 1 0.00634850 0.39301750 0.00012800 1.0
S S28 1 0.50634850 0.10698250 0.50012800 1.0
S S29 1 0.00634850 0.39301750 0.49987200 1.0
S S30 1 0.00820750 0.21005750 0.25000000 1.0
S S31 1 0.50820750 0.28994250 0.75000000 1.0
| [
[
0.99652597481899,
5.6241674999999995,
3.1831562831860487
],
[
4.3726285790051564,
1.8747225,
4.8231740859208685
],
[
3.3874494962274015,
5.6241675,
6.449160708455711
],
[
4.571511440953613,
1.8747225,
0.7804341983782376
],
[
0.7751874865034847,
... | [
[
5.292393675948194,
0,
-1.5872962067109484
],
[
1.2059134856433633e-15,
7.49889,
4.591745817829048e-16
],
[
0,
0,
9.61664872
]
] | [
11,
11,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.983666 | 1.6569 | 0.031982 | 40 | 40 | [
"Cu",
"Na",
"Nb",
"S"
] |
mp-1018658 | mp-1018658 | CaCoSi | # generated using pymatgen
data_CaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94925200
_cell_length_b 3.94925200
_cell_length_c 7.12577300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoSi
_chemical_formula_sum 'Ca2 Co2 Si2'
_cell_volume 111.13776960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.32293100 1
Ca Ca1 1 0.50000000 0.00000000 0.67706900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.83293600 1
Si Si5 1 0.50000000 0.00000000 0.16706400 1
| # generated using pymatgen
data_CaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94925200
_cell_length_b 3.94925200
_cell_length_c 7.12577300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoSi
_chemical_formula_sum 'Ca2 Co2 Si2'
_cell_volume 111.13776960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.32293100 1.0
Ca Ca1 1 0.50000000 0.00000000 0.67706900 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.83293600 1.0
Si Si5 1 0.50000000 0.00000000 0.16706400 1.0
| [
[
-1.2091097052065707e-16,
1.974626,
2.301133000663
],
[
1.974626,
0,
4.824639999337
],
[
0,
0,
0
],
[
1.9746259999999998,
1.974626,
2.4182194104131414e-16
],
[
-1.2091097052065707e-16,
1.974626,
5.935312859528
],
[
1.974626,
0,... | [
[
3.949252,
0,
2.4182194104131414e-16
],
[
-2.4182194104131414e-16,
3.949252,
2.4182194104131414e-16
],
[
0,
0,
7.125773
]
] | [
20,
20,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.508772 | 0 | 0 | 129 | 129 | [
"Ca",
"Co",
"Si"
] |
mp-1215773 | mp-1215773 | Zn3In2O6 | # generated using pymatgen
data_Zn3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.30259942
_cell_length_b 14.30259942
_cell_length_c 14.30259914
_cell_angle_alpha 13.88129827
_cell_angle_beta 13.88129827
_cell_angle_gamma 13.88129588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3In2O6
_chemical_formula_sum 'Zn3 In2 O6'
_cell_volume 146.55325756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26264000 0.26264000 0.26264000 1
Zn Zn1 1 0.73843600 0.73843600 0.73843600 1
Zn Zn2 1 0.13122600 0.13122600 0.13122600 1
In In3 1 0.00069700 0.00069700 0.00069700 1
In In4 1 0.86316200 0.86316200 0.86316200 1
O O5 1 0.91505300 0.91505300 0.91505300 1
O O6 1 0.08397100 0.08397100 0.08397100 1
O O7 1 0.19414200 0.19414200 0.19414200 1
O O8 1 0.81042000 0.81042000 0.81042000 1
O O9 1 0.30897700 0.30897700 0.30897700 1
O O10 1 0.69132200 0.69132200 0.69132200 1
| # generated using pymatgen
data_Zn3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45668428
_cell_length_b 3.45668428
_cell_length_c 42.48803510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3In2O6
_chemical_formula_sum 'Zn9 In6 O18'
_cell_volume 439.65974916
_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
Zn Zn0 1 0.66666667 0.33333333 0.07069333 1.0
Zn Zn1 1 0.00000000 0.00000000 0.26156400 1.0
Zn Zn2 1 0.66666667 0.33333333 0.20210733 1.0
Zn Zn3 1 0.33333333 0.66666667 0.40402667 1.0
Zn Zn4 1 0.66666667 0.33333333 0.59489733 1.0
Zn Zn5 1 0.33333333 0.66666667 0.53544067 1.0
Zn Zn6 1 0.00000000 0.00000000 0.73736000 1.0
Zn Zn7 1 0.33333333 0.66666667 0.92823067 1.0
Zn Zn8 1 0.00000000 0.00000000 0.86877400 1.0
In In9 1 0.66666667 0.33333333 0.33263633 1.0
In In10 1 0.00000000 0.00000000 0.13683800 1.0
In In11 1 0.33333333 0.66666667 0.66596967 1.0
In In12 1 0.66666667 0.33333333 0.47017133 1.0
In In13 1 0.00000000 0.00000000 0.99930300 1.0
In In14 1 0.33333333 0.66666667 0.80350467 1.0
O O15 1 0.00000000 0.00000000 0.08494700 1.0
O O16 1 0.66666667 0.33333333 0.24936233 1.0
O O17 1 0.66666667 0.33333333 0.13919133 1.0
O O18 1 0.00000000 0.00000000 0.18958000 1.0
O O19 1 0.66666667 0.33333333 0.02435633 1.0
O O20 1 0.00000000 0.00000000 0.30867800 1.0
O O21 1 0.66666667 0.33333333 0.41828033 1.0
O O22 1 0.33333333 0.66666667 0.58269567 1.0
O O23 1 0.33333333 0.66666667 0.47252467 1.0
O O24 1 0.66666667 0.33333333 0.52291333 1.0
O O25 1 0.33333333 0.66666667 0.35768967 1.0
O O26 1 0.66666667 0.33333333 0.64201133 1.0
O O27 1 0.33333333 0.66666667 0.75161367 1.0
O O28 1 0.00000000 0.00000000 0.91602900 1.0
O O29 1 0.00000000 0.00000000 0.80585800 1.0
O O30 1 0.33333333 0.66666667 0.85624667 1.0
O O31 1 0.00000000 0.00000000 0.69102300 1.0
O O32 1 0.33333333 0.66666667 0.97534467 1.0
| [
[
1.3451386811859585,
0.7842886227199383,
3.2527096176449124
],
[
3.7819784769274842,
2.2050980559199678,
11.84003843686795
],
[
0.6720879095998653,
0.3918636110457152,
8.781609182413307
],
[
0.0035697595978777534,
0.002081362968457954,
14.273274692097619
... | [
[
3.4313535219401325,
0,
0.4177093969572639
],
[
1.6902527877840468,
2.9861735558937643,
0.41770939695726383
],
[
0,
0,
14.30259914
]
] | [
30,
30,
30,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.812338 | 0.5348 | 0.072271 | 160 | 160 | [
"In",
"O",
"Zn"
] |
mp-1219819 | mp-1219819 | PrCu3Pd2 | # generated using pymatgen
data_PrCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20688550
_cell_length_b 5.20688550
_cell_length_c 5.20688550
_cell_angle_alpha 122.16143511
_cell_angle_beta 116.45365870
_cell_angle_gamma 91.27319218
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu3Pd2
_chemical_formula_sum 'Pr1 Cu3 Pd2'
_cell_volume 100.53363717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00245700 0.00245700 0.00000000 1
Cu Cu1 1 0.62012000 0.36883400 0.74871300 1
Cu Cu2 1 0.62012000 0.87140700 0.25128700 1
Cu Cu3 1 0.25780600 0.75780600 0.50000000 1
Pd Pd4 1 0.62278600 0.37474800 0.24803800 1
Pd Pd5 1 0.12670900 0.37474800 0.75196200 1
| # generated using pymatgen
data_PrCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03586000
_cell_length_b 5.48345200
_cell_length_c 7.28138000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu3Pd2
_chemical_formula_sum 'Pr2 Cu6 Pd4'
_cell_volume 201.06727426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00245700 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50245700 1.0
Cu Cu2 1 0.74871350 0.00000000 0.62012050 1.0
Cu Cu3 1 0.25128650 0.00000000 0.62012050 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25780600 1.0
Cu Cu5 1 0.24871350 0.50000000 0.12012050 1.0
Cu Cu6 1 0.75128650 0.50000000 0.12012050 1.0
Cu Cu7 1 0.00000000 0.50000000 0.75780600 1.0
Pd Pd8 1 0.00000000 0.24803800 0.37474800 1.0
Pd Pd9 1 0.00000000 0.75196200 0.37474800 1.0
Pd Pd10 1 0.50000000 0.74803800 0.87474800 1.0
Pd Pd11 1 0.50000000 0.25196200 0.87474800 1.0
| [
[
1.6020841045926217,
4.369517741291613,
7.513907707986326
],
[
4.447045539788968,
1.6639764201083231,
4.981205867044261
],
[
2.2317524640978963,
1.6639808003884122,
3.7573269128873887
],
[
4.524259170399638,
3.2510176007251697,
7.43149024062263
],
[
... | [
[
4.407897485473409,
0,
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],
[
1.5951732411242558,
4.380280089471444,
2.319531262710514
],
[
0,
0,
5.20688550097258
]
] | [
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29,
29,
29,
46,
46
] | [
1,
1,
1
] | -0.381667 | 0 | 0.012486 | 44 | 44 | [
"Cu",
"Pd",
"Pr"
] |
mp-862865 | mp-862865 | PaZn3 | # generated using pymatgen
data_PaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29377025
_cell_length_b 6.29377025
_cell_length_c 4.40826200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000268
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZn3
_chemical_formula_sum 'Pa2 Zn6'
_cell_volume 151.22367554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.33333300 0.66666700 0.75000000 1
Pa Pa1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.15022100 0.84977900 0.25000000 1
Zn Zn3 1 0.84977900 0.69955900 0.75000000 1
Zn Zn4 1 0.30044100 0.15022100 0.75000000 1
Zn Zn5 1 0.84977900 0.15022100 0.75000000 1
Zn Zn6 1 0.15022100 0.30044100 0.25000000 1
Zn Zn7 1 0.69955900 0.84977900 0.25000000 1
| # generated using pymatgen
data_PaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29377025
_cell_length_b 6.29377025
_cell_length_c 4.40826200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZn3
_chemical_formula_sum 'Pa2 Zn6'
_cell_volume 151.22367938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.33333333 0.66666667 0.75000000 1.0
Pa Pa1 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn2 1 0.15022100 0.84977900 0.25000000 1.0
Zn Zn3 1 0.84977900 0.69955800 0.75000000 1.0
Zn Zn4 1 0.30044200 0.15022100 0.75000000 1.0
Zn Zn5 1 0.84977900 0.15022100 0.75000000 1.0
Zn Zn6 1 0.15022100 0.30044200 0.25000000 1.0
Zn Zn7 1 0.69955800 0.84977900 0.25000000 1.0
| [
[
1.1020655000000017,
3.6337098499251557,
1.6996614035808988e-7
],
[
3.3061965000000004,
1.8168549249625783,
3.14688520998307
],
[
3.3061965000000013,
4.631775483839323,
1.728700650562609
],
[
1.1020655000000001,
0.8187892910484109,
4.8755918909811
],
... | [
[
4.408262,
0,
2.6992819740514545e-16
],
[
2.0867861688608987e-15,
5.450564774887733,
-3.1468848700507897
],
[
0,
0,
6.29377025
]
] | [
91,
91,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.043806 | 0 | 0 | 194 | 194 | [
"Pa",
"Zn"
] |
mp-4229 | mp-4229 | Nd(AgGe)2 | # generated using pymatgen
data_Nd(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36943556
_cell_length_b 6.36943556
_cell_length_c 6.36943556
_cell_angle_alpha 140.40885981
_cell_angle_beta 140.40885981
_cell_angle_gamma 57.23302646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(AgGe)2
_chemical_formula_sum 'Nd1 Ag2 Ge2'
_cell_volume 104.06908607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.60991900 0.60991900 0.00000000 1
Ge Ge4 1 0.39008100 0.39008100 0.00000000 1
| # generated using pymatgen
data_Nd(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31421200
_cell_length_b 4.31421200
_cell_length_c 11.18275400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(AgGe)2
_chemical_formula_sum 'Nd2 Ag4 Ge4'
_cell_volume 208.13817221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 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 0.00000000 0.50000000 0.25000000 1.0
Ag Ag5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.89008100 1.0
Ge Ge7 1 0.00000000 0.00000000 0.60991900 1.0
Ge Ge8 1 0.00000000 0.00000000 0.39008100 1.0
Ge Ge9 1 0.50000000 0.50000000 0.10991900 1.0
| [
[
0,
0,
0
],
[
2.912981268139628,
1.0062656305370838,
1.7236444235521837
],
[
0.6203996412239694,
3.0187968916112515,
1.723644423517973
],
[
2.155076150858137,
2.454962108446191,
-0.3820288263641763
],
[
1.378304758505462,
1.570100413702145,
... | [
[
4.059272081597459,
0,
-1.4610733564307115
],
[
-0.5258911722338603,
4.025062522148335,
-1.4610733564991323
],
[
0,
0,
6.36943556
]
] | [
60,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.423676 | 0 | 0 | 139 | 139 | [
"Nd",
"Ag",
"Ge"
] |
mp-10611 | mp-10611 | La3PbC | # generated using pymatgen
data_La3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24160800
_cell_length_b 5.24160800
_cell_length_c 5.24160800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3PbC
_chemical_formula_sum 'La3 Pb1 C1'
_cell_volume 144.01032011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.50000000 1
La La1 1 0.00000000 0.50000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24160800
_cell_length_b 5.24160800
_cell_length_c 5.24160800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3PbC
_chemical_formula_sum 'La3 Pb1 C1'
_cell_volume 144.01032011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.50000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.620804,
0,
2.620804
],
[
-1.60477961489629e-16,
2.620804,
2.620804
],
[
2.620804,
2.620804,
3.20955922979258e-16
],
[
0,
0,
0
],
[
2.620804,
2.620804,
2.6208040000000006
]
] | [
[
5.241608,
0,
3.20955922979258e-16
],
[
-3.20955922979258e-16,
5.241608,
3.20955922979258e-16
],
[
0,
0,
5.241608
]
] | [
57,
57,
57,
82,
6
] | [
1,
1,
1
] | -0.428858 | 0 | 0 | 221 | 221 | [
"La",
"Pb",
"C"
] |
mp-1016120 | mp-1016120 | KMnO2 | # generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94278100
_cell_length_b 6.36011000
_cell_length_c 13.09746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K4 Mn4 O8'
_cell_volume 245.13744266
_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 0.51641100 0.63754500 1
K K1 1 0.75000000 0.98358900 0.13754500 1
K K2 1 0.25000000 0.48358900 0.36245500 1
K K3 1 0.25000000 0.01641100 0.86245500 1
Mn Mn4 1 0.75000000 0.00927800 0.60147400 1
Mn Mn5 1 0.25000000 0.99072200 0.39852600 1
Mn Mn6 1 0.25000000 0.50927800 0.89852600 1
Mn Mn7 1 0.75000000 0.49072200 0.10147400 1
O O8 1 0.25000000 0.86854500 0.67145200 1
O O9 1 0.75000000 0.13145500 0.32854800 1
O O10 1 0.75000000 0.36854500 0.82854800 1
O O11 1 0.25000000 0.63145500 0.17145200 1
O O12 1 0.25000000 0.18367400 0.54620800 1
O O13 1 0.75000000 0.81632600 0.45379200 1
O O14 1 0.25000000 0.31632600 0.04620800 1
O O15 1 0.75000000 0.68367400 0.95379200 1
| # generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94278100
_cell_length_b 6.36011000
_cell_length_c 13.09746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K4 Mn4 O8'
_cell_volume 245.13744266
_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 0.51641100 0.63754500 1.0
K K1 1 0.75000000 0.98358900 0.13754500 1.0
K K2 1 0.25000000 0.48358900 0.36245500 1.0
K K3 1 0.25000000 0.01641100 0.86245500 1.0
Mn Mn4 1 0.75000000 0.00927800 0.60147400 1.0
Mn Mn5 1 0.25000000 0.99072200 0.39852600 1.0
Mn Mn6 1 0.25000000 0.50927800 0.89852600 1.0
Mn Mn7 1 0.75000000 0.49072200 0.10147400 1.0
O O8 1 0.25000000 0.86854500 0.67145200 1.0
O O9 1 0.75000000 0.13145500 0.32854800 1.0
O O10 1 0.75000000 0.36854500 0.82854800 1.0
O O11 1 0.25000000 0.63145500 0.17145200 1.0
O O12 1 0.25000000 0.18367400 0.54620800 1.0
O O13 1 0.75000000 0.81632600 0.45379200 1.0
O O14 1 0.25000000 0.31632600 0.04620800 1.0
O O15 1 0.75000000 0.68367400 0.95379200 1.0
| [
[
2.20708575,
3.2844307652099998,
8.3502201357
],
[
2.2070857499999996,
6.25573423479,
1.8014901357000006
],
[
0.7356952499999998,
3.07567923479,
4.747239864300001
],
[
0.73569525,
0.10437576520999998,
11.2959698643
],
[
2.20708575,
0.059009100... | [
[
2.942781,
0,
1.8019336661208236e-16
],
[
-3.8944441768625363e-16,
6.36011,
3.8944441768625363e-16
],
[
0,
0,
13.09746
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.893963 | 1.7823 | 0.057312 | 62 | 62 | [
"K",
"Mn",
"O"
] |
mp-1079303 | mp-1079303 | GdNiGe3 | # generated using pymatgen
data_GdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01922665
_cell_length_b 11.01922665
_cell_length_c 4.12776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.34280946
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiGe3
_chemical_formula_sum 'Gd2 Ni2 Ge6'
_cell_volume 184.97169430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16843600 0.83156400 0.50000000 1
Gd Gd1 1 0.83156400 0.16843600 0.50000000 1
Ni Ni2 1 0.38983000 0.61017000 0.00000000 1
Ni Ni3 1 0.61017000 0.38983000 0.00000000 1
Ge Ge4 1 0.28345200 0.71654800 0.00000000 1
Ge Ge5 1 0.71654800 0.28345200 0.00000000 1
Ge Ge6 1 0.44282600 0.55717400 0.50000000 1
Ge Ge7 1 0.55717400 0.44282600 0.50000000 1
Ge Ge8 1 0.05726100 0.94273900 0.00000000 1
Ge Ge9 1 0.94273900 0.05726100 0.00000000 1
| # generated using pymatgen
data_GdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14039800
_cell_length_b 21.64602800
_cell_length_c 4.12776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiGe3
_chemical_formula_sum 'Gd4 Ni4 Ge12'
_cell_volume 369.94338868
_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 0.50000000 0.33156400 0.50000000 1.0
Gd Gd1 1 0.00000000 0.16843600 0.50000000 1.0
Gd Gd2 1 0.00000000 0.83156400 0.50000000 1.0
Gd Gd3 1 0.50000000 0.66843600 0.50000000 1.0
Ni Ni4 1 0.50000000 0.11017000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.38983000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.61017000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.88983000 0.00000000 1.0
Ge Ge8 1 0.50000000 0.21654800 0.00000000 1.0
Ge Ge9 1 0.00000000 0.28345200 0.00000000 1.0
Ge Ge10 1 0.50000000 0.05717400 0.50000000 1.0
Ge Ge11 1 0.00000000 0.44282600 0.50000000 1.0
Ge Ge12 1 0.50000000 0.44273900 0.00000000 1.0
Ge Ge13 1 0.00000000 0.05726100 0.00000000 1.0
Ge Ge14 1 0.00000000 0.71654800 0.00000000 1.0
Ge Ge15 1 0.50000000 0.78345200 0.00000000 1.0
Ge Ge16 1 0.00000000 0.55717400 0.50000000 1.0
Ge Ge17 1 0.50000000 0.94282600 0.50000000 1.0
Ge Ge18 1 0.00000000 0.94273900 0.00000000 1.0
Ge Ge19 1 0.50000000 0.55726100 0.00000000 1.0
| [
[
2.0638825000000005,
3.381698416095915,
6.660314930012447
],
[
2.0638825,
0.6849740421825992,
3.5810488015005175
],
[
4.127765,
2.4813615338678017,
1.9533477830877664
],
[
4.127765,
1.585310924410713,
8.2880159484252
],
[
4.127765000000001,
2.... | [
[
4.127765,
0,
2.527527097441237e-16
],
[
6.539708088973847e-16,
4.066672458278515,
-0.7778629184870347
],
[
0,
0,
11.01922665
]
] | [
64,
64,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.584412 | 0 | 0 | 65 | 65 | [
"Gd",
"Ge",
"Ni"
] |
mp-1522345 | mp-1522345 | BaNdEuWO6 | # generated using pymatgen
data_BaNdEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02948852
_cell_length_b 6.05320251
_cell_length_c 8.59823084
_cell_angle_alpha 90.01451572
_cell_angle_beta 90.38821845
_cell_angle_gamma 90.65347270
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdEuWO6
_chemical_formula_sum 'Ba2 Nd2 Eu2 W2 O12'
_cell_volume 313.78814838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50622503 0.52966114 0.24937807 1
Ba Ba1 1 0.49377497 0.47033886 0.75062193 1
Nd Nd2 1 0.00000000 0.50000000 -0.00000000 1
Nd Nd3 1 0.50000000 0.00000000 0.50000000 1
Eu Eu4 1 0.99507436 0.03689471 0.25172596 1
Eu Eu5 1 0.00492564 0.96310529 0.74827404 1
W W6 1 0.50000000 0.00000000 -0.00000000 1
W W7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.22976559 0.19061702 0.95470231 1
O O9 1 0.26141766 0.69407591 0.53227808 1
O O10 1 0.77023441 0.80938298 0.04529769 1
O O11 1 0.73858234 0.30592409 0.46772192 1
O O12 1 0.30358140 0.73977275 0.95677615 1
O O13 1 0.18686561 0.22214368 0.54560469 1
O O14 1 0.69641860 0.26022725 0.04322385 1
O O15 1 0.81313439 0.77785632 0.45439531 1
O O16 1 0.40803707 0.99499656 0.23086401 1
O O17 1 0.06548801 0.46589733 0.26718395 1
O O18 1 0.59196293 0.00500344 0.76913599 1
O O19 1 0.93451199 0.53410267 0.73281605 1
| # generated using pymatgen
data_BaNdEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02948852
_cell_length_b 6.05320251
_cell_length_c 8.59823084
_cell_angle_alpha 90.01451572
_cell_angle_beta 90.38821845
_cell_angle_gamma 90.65347270
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdEuWO6
_chemical_formula_sum 'Ba2 Nd2 Eu2 W2 O12'
_cell_volume 313.78814846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50622503 0.52966114 0.24937807 1.0
Ba Ba1 1 0.49377497 0.47033886 0.75062193 1.0
Nd Nd2 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.99507436 0.03689471 0.25172596 1.0
Eu Eu5 1 0.00492564 0.96310529 0.74827404 1.0
W W6 1 0.50000000 0.00000000 0.00000000 1.0
W W7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.22976559 0.19061702 0.95470231 1.0
O O9 1 0.26141766 0.69407591 0.53227808 1.0
O O10 1 0.77023441 0.80938298 0.04529769 1.0
O O11 1 0.73858234 0.30592409 0.46772192 1.0
O O12 1 0.30358140 0.73977275 0.95677615 1.0
O O13 1 0.18686561 0.22214368 0.54560469 1.0
O O14 1 0.69641860 0.26022725 0.04322385 1.0
O O15 1 0.81313439 0.77785632 0.45439531 1.0
O O16 1 0.40803707 0.99499656 0.23086401 1.0
O O17 1 0.06548801 0.46589733 0.26718395 1.0
O O18 1 0.59196293 0.00500344 0.76913599 1.0
O O19 1 0.93451199 0.53410267 0.73281605 1.0
| [
[
3.015635492909882,
3.205937441788528,
2.122716812611545
],
[
2.944665852593417,
2.846871042119746,
6.433126832566961
],
[
-0.03452438409287988,
3.026404241954137,
-0.0007667806646948365
],
[
3.0146750568445295,
0,
4.278688603253948
],
[
5.9971041... | [
[
6.029350113689059,
0,
-0.04085363349210308
],
[
-0.06904876818575977,
6.052808483908274,
-0.001533561329389673
],
[
0,
0,
8.59823084
]
] | [
56,
56,
60,
60,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.042562 | 0.199 | 0.047086 | 2 | 2 | [
"Ba",
"Eu",
"Nd",
"O",
"W"
] |
mp-23737 | mp-23737 | KMgH3 | # generated using pymatgen
data_KMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02356600
_cell_length_b 4.02356600
_cell_length_c 4.02356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgH3
_chemical_formula_sum 'K1 Mg1 H3'
_cell_volume 65.13784536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.00000000 0.50000000 1
H H3 1 0.50000000 0.50000000 0.00000000 1
H H4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_KMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02356600
_cell_length_b 4.02356600
_cell_length_c 4.02356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgH3
_chemical_formula_sum 'K1 Mg1 H3'
_cell_volume 65.13784536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.00000000 0.50000000 1.0
H H3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.011783,
2.011783,
2.0117830000000003
],
[
2.011783,
0,
2.011783
],
[
2.011783,
2.011783,
2.4637236115290593e-16
],
[
-1.2318618057645297e-16,
2.011783,
2.011783
]
] | [
[
4.023566,
0,
2.4637236115290593e-16
],
[
-2.4637236115290593e-16,
4.023566,
2.4637236115290593e-16
],
[
0,
0,
4.023566
]
] | [
19,
12,
1,
1,
1
] | [
1,
1,
1
] | -0.357319 | 2.844 | 0 | 221 | 221 | [
"K",
"Mg",
"H"
] |
mp-1227353 | mp-1227353 | Ce2NiSn2Pt | # generated using pymatgen
data_Ce2NiSn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57704600
_cell_length_b 7.38146200
_cell_length_c 7.91619100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiSn2Pt
_chemical_formula_sum 'Ce4 Ni2 Sn4 Pt2'
_cell_volume 267.45081751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48406400 0.55337000 1
Ce Ce1 1 0.50000000 0.98406400 0.44663000 1
Ce Ce2 1 0.00000000 0.51264200 0.94527100 1
Ce Ce3 1 0.00000000 0.01264200 0.05472900 1
Ni Ni4 1 0.00000000 0.79310700 0.66236800 1
Ni Ni5 1 0.00000000 0.29310700 0.33763200 1
Sn Sn6 1 0.50000000 0.31674900 0.17488200 1
Sn Sn7 1 0.50000000 0.81674900 0.82511800 1
Sn Sn8 1 0.00000000 0.67557200 0.34572000 1
Sn Sn9 1 0.00000000 0.17557200 0.65428000 1
Pt Pt10 1 0.50000000 0.21786600 0.84027100 1
Pt Pt11 1 0.50000000 0.71786600 0.15972900 1
| # generated using pymatgen
data_Ce2NiSn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57704600
_cell_length_b 7.38146200
_cell_length_c 7.91619100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiSn2Pt
_chemical_formula_sum 'Ce4 Ni2 Sn4 Pt2'
_cell_volume 267.45081751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48406400 0.44663000 1.0
Ce Ce1 1 0.50000000 0.98406400 0.55337000 1.0
Ce Ce2 1 0.00000000 0.51264200 0.05472900 1.0
Ce Ce3 1 0.00000000 0.01264200 0.94527100 1.0
Ni Ni4 1 0.00000000 0.79310700 0.33763200 1.0
Ni Ni5 1 0.00000000 0.29310700 0.66236800 1.0
Sn Sn6 1 0.50000000 0.31674900 0.82511800 1.0
Sn Sn7 1 0.50000000 0.81674900 0.17488200 1.0
Sn Sn8 1 0.00000000 0.67557200 0.65428000 1.0
Sn Sn9 1 0.00000000 0.17557200 0.34572000 1.0
Pt Pt10 1 0.50000000 0.21786600 0.15972900 1.0
Pt Pt11 1 0.50000000 0.71786600 0.84027100 1.0
| [
[
2.288523,
3.573100021568,
4.380582613670001
],
[
2.2885229999999996,
7.263831021568,
3.535608386330001
],
[
-2.317060794203358e-16,
3.7840474426040003,
7.482945782761
],
[
-5.713984137140315e-18,
0.093316442604,
0.433245217239
],
[
-3.58471825427... | [
[
4.577046,
0,
2.802632366725098e-16
],
[
-4.51984190566391e-16,
7.381462,
4.51984190566391e-16
],
[
0,
0,
7.916191
]
] | [
58,
58,
58,
58,
28,
28,
50,
50,
50,
50,
78,
78
] | [
1,
1,
1
] | -0.783641 | 0 | 0.004856 | 26 | 26 | [
"Ce",
"Ni",
"Pt",
"Sn"
] |
mvc-15798 | mvc-15798 | BiF5 | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66086254
_cell_length_b 5.67535656
_cell_length_c 8.23335562
_cell_angle_alpha 98.03781880
_cell_angle_beta 108.07694977
_cell_angle_gamma 110.55918544
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiF5
_chemical_formula_sum 'Bi2 F10'
_cell_volume 226.06008579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.99503300 0.99971900 0.99941000 1
Bi Bi1 1 0.50000700 0.00055200 0.49852300 1
F F2 1 0.34381500 0.09373500 0.24796200 1
F F3 1 0.64828800 0.90692500 0.75002300 1
F F4 1 0.60079900 0.73968100 0.37648700 1
F F5 1 0.86230000 0.22776800 0.12278100 1
F F6 1 0.75673300 0.68921100 0.05249000 1
F F7 1 0.13327800 0.71393600 0.44723700 1
F F8 1 0.23584700 0.31119700 0.94854100 1
F F9 1 0.86770900 0.28543200 0.54905500 1
F F10 1 0.12258400 0.76984000 0.87277000 1
F F11 1 0.40185500 0.26365300 0.62059800 1
| # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66086254
_cell_length_b 5.67535656
_cell_length_c 8.23335562
_cell_angle_alpha 98.03781880
_cell_angle_beta 108.07694977
_cell_angle_gamma 110.55918544
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiF5
_chemical_formula_sum 'Bi2 F10'
_cell_volume 226.06008606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 1.00000000 0.50000000 1.0
F F2 1 0.34381500 0.09373500 0.24796200 1.0
F F3 1 0.65618500 0.90626500 0.75203800 1.0
F F4 1 0.60079900 0.73968100 0.37648700 1.0
F F5 1 0.86230000 0.22776800 0.12278100 1.0
F F6 1 0.75673300 0.68921100 0.05249000 1.0
F F7 1 0.13327800 0.71393600 0.44723700 1.0
F F8 1 0.24326700 0.31078900 0.94751000 1.0
F F9 1 0.86672200 0.28606400 0.55276300 1.0
F F10 1 0.13770000 0.77223200 0.87721900 1.0
F F11 1 0.39920100 0.26031900 0.62351300 1.0
| [
[
-2.2259503626548756,
4.904797493061123,
6.455263722156618
],
[
4.4793085351108894,
2.4432018617924345,
2.457029275394556
],
[
4.723859549208725,
0.756686018942191,
1.0733190238076826
],
[
-1.3273808872857702,
4.136503136273956,
4.60623591126892
],
[
... | [
[
5.6086616611852715,
0,
-0.7669935248264549
],
[
-2.251195094029939,
4.906313543946203,
-1.7521073426707168
],
[
0,
0,
8.21503366417848
]
] | [
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.12344 | 1.7609 | 0.005904 | 2 | 2 | [
"Bi",
"F"
] |
mp-1207143 | mp-1207143 | LaCd2Cu | # generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05825866
_cell_length_b 5.05825866
_cell_length_c 5.05825866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd2Cu
_chemical_formula_sum 'La1 Cd2 Cu1'
_cell_volume 91.51411909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15345800
_cell_length_b 7.15345800
_cell_length_c 7.15345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd2Cu
_chemical_formula_sum 'La4 Cd8 Cu4'
_cell_volume 366.05647619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu13 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
4.380580498472632,
3.097538176003545,
7.587387990000001
],
[
2.920386998981755,
2.0650254506690304,
5.05825866
],
[
1.4601934994908774,
1.032512725334515,
2.52912933
]
] | [
[
4.380580498472633,
0,
2.5291293300000004
],
[
1.4601934994908765,
4.13005090133806,
2.5291293300000013
],
[
0,
0,
5.058258659999999
]
] | [
57,
48,
48,
29
] | [
1,
1,
1
] | -0.20816 | 0 | 0.076967 | 216 | 216 | [
"Cd",
"Cu",
"La"
] |
mp-1078614 | mp-1078614 | LaCdPd | # generated using pymatgen
data_LaCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84318076
_cell_length_b 7.84318076
_cell_length_c 4.13386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdPd
_chemical_formula_sum 'La3 Cd3 Pd3'
_cell_volume 220.22755474
_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
La La0 1 0.40840000 0.40840000 0.50000000 1
La La1 1 0.59160000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.59160000 0.50000000 1
Cd Cd3 1 0.75153000 0.75153000 0.00000000 1
Cd Cd4 1 0.24847000 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24847000 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LaCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84318076
_cell_length_b 7.84318076
_cell_length_c 4.13386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdPd
_chemical_formula_sum 'La3 Cd3 Pd3'
_cell_volume 220.22756910
_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
La La0 1 0.40840000 0.40840000 0.50000000 1.0
La La1 1 0.59160000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.59160000 0.50000000 1.0
Cd Cd3 1 0.75153000 0.75153000 0.00000000 1.0
Cd Cd4 1 0.24847000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24847000 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.066934000000001,
4.0183799046509705,
-2.320012421353321
],
[
2.0669340000000007,
2.774013443305369,
1.6015778200839728
],
[
2.0669340000000025,
6.79239334795634,
0.7184361139626521
],
[
6.461498269515256e-16,
1.6877059751667116,
6.868783386210853
],
... | [
[
4.133868,
0,
2.531264107148835e-16
],
[
2.600514456278527e-15,
6.79239334795634,
-3.921589623653348
],
[
0,
0,
7.84318076
]
] | [
57,
57,
57,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.692878 | 0 | 0 | 189 | 189 | [
"Cd",
"La",
"Pd"
] |
mp-774472 | mp-774472 | PrSO | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21248689
_cell_length_b 7.21248689
_cell_length_c 5.90239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.64818440
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr4 S4 O4'
_cell_volume 229.43423768
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.33852500 0.66147500 0.00000000 1
Pr Pr1 1 0.66147500 0.33852500 0.00000000 1
Pr Pr2 1 0.16147500 0.83852500 0.50000000 1
Pr Pr3 1 0.83852500 0.16147500 0.50000000 1
S S4 1 0.87349000 0.87349000 0.87335300 1
S S5 1 0.37349000 0.37349000 0.62664700 1
S S6 1 0.62651000 0.62651000 0.37335300 1
S S7 1 0.12651000 0.12651000 0.12664700 1
O O8 1 0.99560900 0.49560900 0.75000000 1
O O9 1 0.49560900 0.99560900 0.75000000 1
O O10 1 0.00439100 0.50439100 0.25000000 1
O O11 1 0.50439100 0.00439100 0.25000000 1
| # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90759600
_cell_length_b 13.15979400
_cell_length_c 5.90239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr8 S8 O8'
_cell_volume 458.86847521
_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
Pr Pr0 1 0.00000000 0.83852500 0.50000000 1.0
Pr Pr1 1 0.50000000 0.66147500 0.50000000 1.0
Pr Pr2 1 0.00000000 0.66147500 0.00000000 1.0
Pr Pr3 1 0.50000000 0.83852500 0.00000000 1.0
Pr Pr4 1 0.50000000 0.33852500 0.50000000 1.0
Pr Pr5 1 0.00000000 0.16147500 0.50000000 1.0
Pr Pr6 1 0.50000000 0.16147500 0.00000000 1.0
Pr Pr7 1 0.00000000 0.33852500 0.00000000 1.0
S S8 1 0.37349000 0.00000000 0.37335300 1.0
S S9 1 0.87349000 0.00000000 0.12664700 1.0
S S10 1 0.12651000 0.00000000 0.87335300 1.0
S S11 1 0.62651000 0.00000000 0.62664700 1.0
S S12 1 0.87349000 0.50000000 0.37335300 1.0
S S13 1 0.37349000 0.50000000 0.12664700 1.0
S S14 1 0.62651000 0.50000000 0.87335300 1.0
S S15 1 0.12651000 0.50000000 0.62664700 1.0
O O16 1 0.74560900 0.75000000 0.25000000 1.0
O O17 1 0.24560900 0.75000000 0.25000000 1.0
O O18 1 0.75439100 0.75000000 0.75000000 1.0
O O19 1 0.25439100 0.75000000 0.75000000 1.0
O O20 1 0.24560900 0.25000000 0.25000000 1.0
O O21 1 0.74560900 0.25000000 0.25000000 1.0
O O22 1 0.25439100 0.25000000 0.75000000 1.0
O O23 1 0.75439100 0.25000000 0.75000000 1.0
| [
[
1.3648808032407724e-15,
3.5649897143632647,
0.7289042024531326
],
[
6.985090501033033e-16,
1.8244652376202035,
4.064189001205937
],
[
2.951198000000002,
4.519192713611938,
2.854492158035469
],
[
2.9511980000000007,
0.8702622383715302,
1.9386010456235996
... | [
[
5.902396,
0,
3.6141751843500707e-16
],
[
2.0633898533440755e-15,
5.389454951983469,
-2.4193936863409324
],
[
0,
0,
7.21248689
]
] | [
59,
59,
59,
59,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.923279 | 1.4401 | 0 | 64 | 64 | [
"O",
"Pr",
"S"
] |
mp-605 | mp-605 | ZrTe5 | # generated using pymatgen
data_ZrTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18496774
_cell_length_b 8.18496774
_cell_length_c 13.83963200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.33276817
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe5
_chemical_formula_sum 'Zr2 Te10'
_cell_volume 444.78272584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68648700 0.31351300 0.75000000 1
Zr Zr1 1 0.31351300 0.68648700 0.25000000 1
Te Te2 1 0.32752400 0.67247600 0.75000000 1
Te Te3 1 0.67247600 0.32752400 0.25000000 1
Te Te4 1 0.08044200 0.91955800 0.85029900 1
Te Te5 1 0.91955800 0.08044200 0.14970100 1
Te Te6 1 0.91955800 0.08044200 0.35029900 1
Te Te7 1 0.08044200 0.91955800 0.64970100 1
Te Te8 1 0.78617600 0.21382400 0.56591900 1
Te Te9 1 0.21382400 0.78617600 0.43408100 1
Te Te10 1 0.21382400 0.78617600 0.06591900 1
Te Te11 1 0.78617600 0.21382400 0.93408100 1
| # generated using pymatgen
data_ZrTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05266400
_cell_length_b 15.86035000
_cell_length_c 13.83963200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe5
_chemical_formula_sum 'Zr4 Te20'
_cell_volume 889.56545156
_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 0.00000000 0.31351300 0.25000000 1.0
Zr Zr1 1 0.50000000 0.18648700 0.75000000 1.0
Zr Zr2 1 0.50000000 0.81351300 0.25000000 1.0
Zr Zr3 1 0.00000000 0.68648700 0.75000000 1.0
Te Te4 1 0.50000000 0.17247600 0.25000000 1.0
Te Te5 1 0.00000000 0.32752400 0.75000000 1.0
Te Te6 1 0.50000000 0.41955800 0.35029900 1.0
Te Te7 1 0.00000000 0.08044200 0.64970100 1.0
Te Te8 1 0.00000000 0.08044200 0.85029900 1.0
Te Te9 1 0.50000000 0.41955800 0.14970100 1.0
Te Te10 1 0.00000000 0.21382400 0.06591900 1.0
Te Te11 1 0.50000000 0.28617600 0.93408100 1.0
Te Te12 1 0.50000000 0.28617600 0.56591900 1.0
Te Te13 1 0.00000000 0.21382400 0.43408100 1.0
Te Te14 1 0.00000000 0.67247600 0.25000000 1.0
Te Te15 1 0.50000000 0.82752400 0.75000000 1.0
Te Te16 1 0.00000000 0.91955800 0.35029900 1.0
Te Te17 1 0.50000000 0.58044200 0.64970100 1.0
Te Te18 1 0.50000000 0.58044200 0.85029900 1.0
Te Te19 1 0.00000000 0.91955800 0.14970100 1.0
Te Te20 1 0.50000000 0.71382400 0.06591900 1.0
Te Te21 1 0.00000000 0.78617600 0.93408100 1.0
Te Te22 1 0.00000000 0.78617600 0.56591900 1.0
Te Te23 1 0.50000000 0.71382400 0.43408100 1.0
| [
[
-1.3369201830967271e-15,
4.972425909596436,
3.459907999999999
],
[
2.0263319997081206,
2.9577490904776207,
10.379724000000001
],
[
2.0263319997081206,
2.7355297266255456,
3.4599079999999995
],
[
-1.0132562805788832e-15,
5.194645273448511,
10.379724000000... | [
[
4.052663999416243,
0,
1.1480262763895177e-15
],
[
-2.0263319997081237,
7.9301750000740565,
5.011847271957672e-16
],
[
0,
0,
13.839632
]
] | [
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.868972 | 0.0777 | 0 | 63 | 63 | [
"Zr",
"Te"
] |
mp-26630 | mp-26630 | TiP2O7 | # generated using pymatgen
data_TiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13222500
_cell_length_b 4.91680000
_cell_length_c 7.03485598
_cell_angle_alpha 74.21092147
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2O7
_chemical_formula_sum 'Ti2 P4 O14'
_cell_volume 270.67243549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54900600 0.79009500 0.72777200 1
Ti Ti1 1 0.04900600 0.20990500 0.27222800 1
P P2 1 0.86790600 0.61041900 0.50998300 1
P P3 1 0.28471000 0.75436900 0.10667500 1
P P4 1 0.78471000 0.24563100 0.89332500 1
P P5 1 0.36790600 0.38958100 0.49001700 1
O O6 1 0.72556500 0.98745200 0.83281300 1
O O7 1 0.38898300 0.83889100 0.91933800 1
O O8 1 0.99305100 0.85034200 0.46053800 1
O O9 1 0.69332200 0.72045500 0.52274800 1
O O10 1 0.37849000 0.57870400 0.62969100 1
O O11 1 0.64193700 0.44408100 0.90585700 1
O O12 1 0.91307800 0.41895400 0.72887800 1
O O13 1 0.41307800 0.58104600 0.27112200 1
O O14 1 0.14193700 0.55591900 0.09414300 1
O O15 1 0.87849000 0.42129600 0.37030900 1
O O16 1 0.19332200 0.27954500 0.47725200 1
O O17 1 0.49305100 0.14965800 0.53946200 1
O O18 1 0.88898300 0.16110900 0.08066200 1
O O19 1 0.22556500 0.01254800 0.16718700 1
| # generated using pymatgen
data_TiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91680000
_cell_length_b 8.13222500
_cell_length_c 7.03485598
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.78907853
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2O7
_chemical_formula_sum 'Ti2 P4 O14'
_cell_volume 270.67243541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20990500 0.45099400 0.72777200 1.0
Ti Ti1 1 0.79009500 0.95099400 0.27222800 1.0
P P2 1 0.38958100 0.13209400 0.50998300 1.0
P P3 1 0.24563100 0.71529000 0.10667500 1.0
P P4 1 0.75436900 0.21529000 0.89332500 1.0
P P5 1 0.61041900 0.63209400 0.49001700 1.0
O O6 1 0.01254800 0.27443500 0.83281300 1.0
O O7 1 0.16110900 0.61101700 0.91933800 1.0
O O8 1 0.14965800 0.00694900 0.46053800 1.0
O O9 1 0.27954500 0.30667800 0.52274800 1.0
O O10 1 0.42129600 0.62151000 0.62969100 1.0
O O11 1 0.55591900 0.35806300 0.90585700 1.0
O O12 1 0.58104600 0.08692200 0.72887800 1.0
O O13 1 0.41895400 0.58692200 0.27112200 1.0
O O14 1 0.44408100 0.85806300 0.09414300 1.0
O O15 1 0.57870400 0.12151000 0.37030900 1.0
O O16 1 0.72045500 0.80667800 0.47725200 1.0
O O17 1 0.85034200 0.50694900 0.53946200 1.0
O O18 1 0.83889100 0.11101700 0.08066200 1.0
O O19 1 0.98745200 0.77443500 0.16718700 1.0
| [
[
-0.3610126029760012,
4.926601608490394,
3.6675846816500006
],
[
3.3636506030969167,
1.8428283894902837,
7.73369718165
],
[
0.9393017816156645,
3.45229421866018,
1.0742181291500008
],
[
1.0035252694628989,
0.7221289450345887,
5.81689922025
],
[
1.... | [
[
4.9168,
0,
3.0106716910238535e-16
],
[
-1.9141619998790846,
6.7694299979806765,
4.307606929184808e-16
],
[
0,
0,
8.132225
]
] | [
22,
22,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.955065 | 2.7356 | 0.0065 | 4 | 4 | [
"O",
"P",
"Ti"
] |
mp-555669 | mp-555669 | RbZrMnF7 | # generated using pymatgen
data_RbZrMnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54375529
_cell_length_b 6.54375529
_cell_length_c 8.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.66157145
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZrMnF7
_chemical_formula_sum 'Rb2 Zr2 Mn2 F14'
_cell_volume 319.49561375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Zr Zr2 1 0.80723900 0.19276100 0.25000000 1
Zr Zr3 1 0.19276100 0.80723900 0.75000000 1
Mn Mn4 1 0.18878200 0.81121800 0.25000000 1
Mn Mn5 1 0.81121800 0.18878200 0.75000000 1
F F6 1 0.84115300 0.55399600 0.75000000 1
F F7 1 0.15884700 0.44600400 0.25000000 1
F F8 1 0.16373800 0.46665900 0.75000000 1
F F9 1 0.79978100 0.20021900 0.49427600 1
F F10 1 0.44600400 0.15884700 0.75000000 1
F F11 1 0.79978100 0.20021900 0.00572400 1
F F12 1 0.20021900 0.79978100 0.99427600 1
F F13 1 0.83626200 0.53334100 0.25000000 1
F F14 1 0.55399600 0.84115300 0.25000000 1
F F15 1 0.99280700 0.00719300 0.25000000 1
F F16 1 0.00719300 0.99280700 0.75000000 1
F F17 1 0.20021900 0.79978100 0.50572400 1
F F18 1 0.53334100 0.83626200 0.75000000 1
F F19 1 0.46665900 0.16373800 0.25000000 1
| # generated using pymatgen
data_RbZrMnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77366800
_cell_length_b 11.19823000
_cell_length_c 8.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZrMnF7
_chemical_formula_sum 'Rb4 Zr4 Mn4 F28'
_cell_volume 638.99122704
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr4 1 0.50000000 0.69276100 0.25000000 1.0
Zr Zr5 1 0.50000000 0.30723900 0.75000000 1.0
Zr Zr6 1 0.00000000 0.19276100 0.25000000 1.0
Zr Zr7 1 0.00000000 0.80723900 0.75000000 1.0
Mn Mn8 1 0.50000000 0.31121800 0.25000000 1.0
Mn Mn9 1 0.50000000 0.68878200 0.75000000 1.0
Mn Mn10 1 0.00000000 0.81121800 0.25000000 1.0
Mn Mn11 1 0.00000000 0.18878200 0.75000000 1.0
F F12 1 0.69757450 0.85642150 0.75000000 1.0
F F13 1 0.30242550 0.14357850 0.25000000 1.0
F F14 1 0.31519850 0.15146050 0.75000000 1.0
F F15 1 0.50000000 0.70021900 0.49427600 1.0
F F16 1 0.30242550 0.85642150 0.75000000 1.0
F F17 1 0.50000000 0.70021900 0.00572400 1.0
F F18 1 0.50000000 0.29978100 0.99427600 1.0
F F19 1 0.68480150 0.84853950 0.25000000 1.0
F F20 1 0.69757450 0.14357850 0.25000000 1.0
F F21 1 0.50000000 0.50719300 0.25000000 1.0
F F22 1 0.50000000 0.49280700 0.75000000 1.0
F F23 1 0.50000000 0.29978100 0.50572400 1.0
F F24 1 0.68480150 0.15146050 0.75000000 1.0
F F25 1 0.31519850 0.84853950 0.25000000 1.0
F F26 1 0.19757450 0.35642150 0.75000000 1.0
F F27 1 0.80242550 0.64357850 0.25000000 1.0
F F28 1 0.81519850 0.65146050 0.75000000 1.0
F F29 1 0.00000000 0.20021900 0.49427600 1.0
F F30 1 0.80242550 0.35642150 0.75000000 1.0
F F31 1 0.00000000 0.20021900 0.00572400 1.0
F F32 1 0.00000000 0.79978100 0.99427600 1.0
F F33 1 0.18480150 0.34853950 0.25000000 1.0
F F34 1 0.19757450 0.64357850 0.25000000 1.0
F F35 1 0.00000000 0.00719300 0.25000000 1.0
F F36 1 0.00000000 0.99280700 0.75000000 1.0
F F37 1 0.00000000 0.79978100 0.50572400 1.0
F F38 1 0.18480150 0.65146050 0.75000000 1.0
F F39 1 0.81519850 0.34853950 0.25000000 1.0
| [
[
1.7529146533326931,
2.897919038516406,
4.2120315
],
[
1.7529146533326931,
2.897919038516406,
4.00689448515103e-16
],
[
-1.1909515194053604,
4.6786265334658905,
6.31804725
],
[
4.696780826070747,
1.1172115435669216,
2.1060157500000005
],
[
4.73490... | [
[
6.54375529,
0,
4.00689448515103e-16
],
[
-3.0379259833346137,
5.795838077032812,
4.00689448515103e-16
],
[
0,
0,
8.424063
]
] | [
37,
37,
40,
40,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.572043 | 2.3454 | 0 | 63 | 63 | [
"F",
"Mn",
"Rb",
"Zr"
] |
mp-1209849 | mp-1209849 | NdP2 | # generated using pymatgen
data_NdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58401300
_cell_length_b 4.02650300
_cell_length_c 10.14703799
_cell_angle_alpha 74.36465559
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdP2
_chemical_formula_sum 'Nd4 P8'
_cell_volume 259.04946438
_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
Nd Nd0 1 0.31597400 0.58108900 0.64132400 1
Nd Nd1 1 0.68402600 0.41891100 0.35867600 1
Nd Nd2 1 0.81597400 0.41891100 0.85867600 1
Nd Nd3 1 0.18402600 0.58108900 0.14132400 1
P P4 1 0.16117600 0.96512900 0.83622800 1
P P5 1 0.83882400 0.03487100 0.16377200 1
P P6 1 0.66117600 0.03487100 0.66377200 1
P P7 1 0.33882400 0.96512900 0.33622800 1
P P8 1 0.87897300 0.80229300 0.54626000 1
P P9 1 0.12102700 0.19770700 0.45374000 1
P P10 1 0.37897300 0.19770700 0.95374000 1
P P11 1 0.62102700 0.80229300 0.04626000 1
| # generated using pymatgen
data_NdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02650300
_cell_length_b 6.58401300
_cell_length_c 10.14703799
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.63534441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdP2
_chemical_formula_sum 'Nd4 P8'
_cell_volume 259.04946442
_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
Nd Nd0 1 0.58108900 0.18402600 0.85867600 1.0
Nd Nd1 1 0.41891100 0.81597400 0.14132400 1.0
Nd Nd2 1 0.41891100 0.68402600 0.64132400 1.0
Nd Nd3 1 0.58108900 0.31597400 0.35867600 1.0
P P4 1 0.96512900 0.33882400 0.66377200 1.0
P P5 1 0.03487100 0.66117600 0.33622800 1.0
P P6 1 0.03487100 0.83882400 0.83622800 1.0
P P7 1 0.96512900 0.16117600 0.16377200 1.0
P P8 1 0.80229300 0.62102700 0.95374000 1.0
P P9 1 0.19770700 0.37897300 0.04626000 1.0
P P10 1 0.19770700 0.12102700 0.54626000 1.0
P P11 1 0.80229300 0.87897300 0.45374000 1.0
| [
[
3.103952954870928,
4.503636076338,
3.124993891903129
],
[
0.8878228269656102,
2.0803769236619996,
6.203891683450795
],
[
2.883710717883879,
1.211629576338,
1.0117628939201817
],
[
1.108065063952659,
5.372383423662,
8.317122681433743
],
[
0.792938... | [
[
3.9917757818365383,
0,
-0.5276860018536513
],
[
-4.031545222997281e-16,
6.584013,
4.031545222997281e-16
],
[
0,
0,
9.856571577207575
]
] | [
60,
60,
60,
60,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.030418 | 0 | 0.003188 | 14 | 14 | [
"Nd",
"P"
] |
mp-1072437 | mp-1072437 | YSiNi4 | # generated using pymatgen
data_YSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84285204
_cell_length_b 4.84285204
_cell_length_c 3.94360800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.38596618
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiNi4
_chemical_formula_sum 'Y1 Si1 Ni4'
_cell_volume 82.85471081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.34134200 0.65865800 0.00000000 1
Ni Ni3 1 0.65865800 0.34134200 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10494599
_cell_length_b 8.23118399
_cell_length_c 3.94360800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiNi4
_chemical_formula_sum 'Y2 Si2 Ni8'
_cell_volume 165.70942129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.15865800 0.00000000 1.0
Ni Ni5 1 0.50000000 0.84134200 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.65865800 0.00000000 1.0
Ni Ni9 1 0.00000000 0.34134200 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9718039999999997,
2.169163408630877,
1.345306102430441
],
[
3.943608,
2.857473664803992,
0.23547881570461818
],
[
-9.067610365823323e-17,
1.4808531524577615,
2.455133389156263
],
[
1.971804,
0,
2.42142602
],
[
1.971... | [
[
3.943608,
0,
2.4147634571459473e-16
],
[
-2.6564590252073658e-16,
4.338326817261754,
-2.152239835139119
],
[
0,
0,
4.84285204
]
] | [
39,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.603603 | 0 | 0 | 65 | 65 | [
"Ni",
"Si",
"Y"
] |
mp-999306 | mp-999306 | PrAu | # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05451448
_cell_length_b 6.05451448
_cell_length_c 4.84509700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.12268492
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAu
_chemical_formula_sum 'Pr2 Au2'
_cell_volume 109.04611669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86207100 0.13792900 0.75000000 1
Pr Pr1 1 0.13792900 0.86207100 0.25000000 1
Au Au2 1 0.58521200 0.41478800 0.75000000 1
Au Au3 1 0.41478800 0.58521200 0.25000000 1
| # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93005400
_cell_length_b 11.45352600
_cell_length_c 4.84509700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAu
_chemical_formula_sum 'Pr4 Au4'
_cell_volume 218.09223350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.63792900 0.75000000 1.0
Pr Pr1 1 0.00000000 0.86207100 0.25000000 1.0
Pr Pr2 1 0.00000000 0.13792900 0.75000000 1.0
Pr Pr3 1 0.50000000 0.36207100 0.25000000 1.0
Au Au4 1 0.50000000 0.91478800 0.75000000 1.0
Au Au5 1 0.00000000 0.58521200 0.25000000 1.0
Au Au6 1 0.00000000 0.41478800 0.75000000 1.0
Au Au7 1 0.50000000 0.08521200 0.25000000 1.0
| [
[
3.204582390385742,
3.63382275,
3.284738295532281
],
[
0.5127244096176709,
1.21127425,
1.4942548770071045
],
[
2.1754125470435968,
3.63382275,
0.2853842003578786
],
[
1.5418942529598156,
1.21127425,
4.493608972181507
]
] | [
[
3.7173068000034117,
0,
-1.2755213074606144
],
[
7.791510225580322e-16,
4.845097,
2.966766266304222e-16
],
[
0,
0,
6.05451448
]
] | [
59,
59,
79,
79
] | [
1,
1,
1
] | -0.787785 | 0 | 0.00593 | 63 | 63 | [
"Au",
"Pr"
] |
mp-541175 | mp-541175 | Sc7CoI12 | # generated using pymatgen
data_Sc7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43376476
_cell_length_b 9.43376476
_cell_length_c 9.43376521
_cell_angle_alpha 107.28977280
_cell_angle_beta 107.28977280
_cell_angle_gamma 107.28977056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CoI12
_chemical_formula_sum 'Sc7 Co1 I12'
_cell_volume 693.59794622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.97739700 0.91194100 0.72104700 1
Sc Sc2 1 0.72104700 0.97739700 0.91194100 1
Sc Sc3 1 0.91194100 0.72104700 0.97739700 1
Sc Sc4 1 0.02260300 0.08805900 0.27895300 1
Sc Sc5 1 0.27895300 0.02260300 0.08805900 1
Sc Sc6 1 0.08805900 0.27895300 0.02260300 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.07159400 0.22142300 0.68720300 1
I I9 1 0.68720300 0.07159400 0.22142300 1
I I10 1 0.22142300 0.68720300 0.07159400 1
I I11 1 0.92840600 0.77857700 0.31279700 1
I I12 1 0.31279700 0.92840600 0.77857700 1
I I13 1 0.77857700 0.31279700 0.92840600 1
I I14 1 0.61735000 0.83956500 0.54500600 1
I I15 1 0.54500600 0.61735000 0.83956500 1
I I16 1 0.83956500 0.54500600 0.61735000 1
I I17 1 0.38265000 0.16043500 0.45499400 1
I I18 1 0.45499400 0.38265000 0.16043500 1
I I19 1 0.16043500 0.45499400 0.38265000 1
| # generated using pymatgen
data_Sc7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19512429
_cell_length_b 15.19512429
_cell_length_c 10.40614570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CoI12
_chemical_formula_sum 'Sc21 Co3 I36'
_cell_volume 2080.79381123
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.10726867 0.14908133 0.87012833 1.0
Sc Sc2 1 0.85091867 0.95818733 0.87012833 1.0
Sc Sc3 1 0.04181267 0.89273133 0.87012833 1.0
Sc Sc4 1 0.89273133 0.85091867 0.12987167 1.0
Sc Sc5 1 0.14908133 0.04181267 0.12987167 1.0
Sc Sc6 1 0.95818733 0.10726867 0.12987167 1.0
Sc Sc7 1 0.66666667 0.33333333 0.83333333 1.0
Sc Sc8 1 0.77393533 0.48241467 0.20346167 1.0
Sc Sc9 1 0.51758533 0.29152067 0.20346167 1.0
Sc Sc10 1 0.70847933 0.22606467 0.20346167 1.0
Sc Sc11 1 0.55939800 0.18425200 0.46320500 1.0
Sc Sc12 1 0.81574800 0.37514600 0.46320500 1.0
Sc Sc13 1 0.62485400 0.44060200 0.46320500 1.0
Sc Sc14 1 0.33333333 0.66666667 0.16666667 1.0
Sc Sc15 1 0.44060200 0.81574800 0.53679500 1.0
Sc Sc16 1 0.18425200 0.62485400 0.53679500 1.0
Sc Sc17 1 0.37514600 0.55939800 0.53679500 1.0
Sc Sc18 1 0.22606467 0.51758533 0.79653833 1.0
Sc Sc19 1 0.48241467 0.70847933 0.79653833 1.0
Sc Sc20 1 0.29152067 0.77393533 0.79653833 1.0
Co Co21 1 0.00000000 0.00000000 0.00000000 1.0
Co Co22 1 0.66666667 0.33333333 0.33333333 1.0
Co Co23 1 0.33333333 0.66666667 0.66666667 1.0
I I24 1 0.74485400 0.63953700 0.32674000 1.0
I I25 1 0.36046300 0.10531700 0.32674000 1.0
I I26 1 0.89468300 0.25514600 0.32674000 1.0
I I27 1 0.25514600 0.36046300 0.67326000 1.0
I I28 1 0.63953700 0.89468300 0.67326000 1.0
I I29 1 0.10531700 0.74485400 0.67326000 1.0
I I30 1 0.95004300 0.12230100 0.66730700 1.0
I I31 1 0.87769900 0.82774200 0.66730700 1.0
I I32 1 0.17225800 0.04995700 0.66730700 1.0
I I33 1 0.04995700 0.87769900 0.33269300 1.0
I I34 1 0.12230100 0.17225800 0.33269300 1.0
I I35 1 0.82774200 0.95004300 0.33269300 1.0
I I36 1 0.41152067 0.97287033 0.66007333 1.0
I I37 1 0.02712967 0.43865033 0.66007333 1.0
I I38 1 0.56134967 0.58847933 0.66007333 1.0
I I39 1 0.92181267 0.69379633 0.00659333 1.0
I I40 1 0.30620367 0.22801633 0.00659333 1.0
I I41 1 0.77198367 0.07818733 0.00659333 1.0
I I42 1 0.61670967 0.45563433 0.00064033 1.0
I I43 1 0.54436567 0.16107533 0.00064033 1.0
I I44 1 0.83892467 0.38329033 0.00064033 1.0
I I45 1 0.71662367 0.21103233 0.66602633 1.0
I I46 1 0.78896767 0.50559133 0.66602633 1.0
I I47 1 0.49440867 0.28337633 0.66602633 1.0
I I48 1 0.07818733 0.30620367 0.99340667 1.0
I I49 1 0.69379633 0.77198367 0.99340667 1.0
I I50 1 0.22801633 0.92181267 0.99340667 1.0
I I51 1 0.58847933 0.02712967 0.33992667 1.0
I I52 1 0.97287033 0.56134967 0.33992667 1.0
I I53 1 0.43865033 0.41152067 0.33992667 1.0
I I54 1 0.28337633 0.78896767 0.33397367 1.0
I I55 1 0.21103233 0.49440867 0.33397367 1.0
I I56 1 0.50559133 0.71662367 0.33397367 1.0
I I57 1 0.38329033 0.54436567 0.99935967 1.0
I I58 1 0.45563433 0.83892467 0.99935967 1.0
I I59 1 0.16107533 0.61670967 0.99935967 1.0
| [
[
2.5991611928144907,
4.0812103561540445,
1.9131257744043788
],
[
0.7070919066519809,
0.18449519536030007,
2.3213077682377583
],
[
-0.8589822816976533,
2.2769317449604785,
-0.014761764179701655
],
[
2.1772347513225103,
0.7187746055051379,
-0.81578100686892... | [
[
9.007489393938037,
0,
-2.8037568305956215
],
[
-3.809167008309056,
8.162420712308089,
-2.803756830595622
],
[
0,
0,
9.43376521
]
] | [
21,
21,
21,
21,
21,
21,
21,
27,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.358512 | 0.5432 | 0 | 148 | 148 | [
"Co",
"I",
"Sc"
] |
mp-29993 | mp-29993 | TaAgF6 | # generated using pymatgen
data_TaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11829800
_cell_length_b 5.11829800
_cell_length_c 9.70782700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgF6
_chemical_formula_sum 'Ta2 Ag2 F12'
_cell_volume 254.31569556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.25000000 1
Ag Ag3 1 0.50000000 0.50000000 0.75000000 1
F F4 1 0.80984700 0.19015300 0.86063900 1
F F5 1 0.19015300 0.80984700 0.86063900 1
F F6 1 0.19015300 0.80984700 0.13936100 1
F F7 1 0.19015300 0.19015300 0.36063900 1
F F8 1 0.73362900 0.73362900 0.00000000 1
F F9 1 0.26637100 0.73362900 0.50000000 1
F F10 1 0.73362900 0.26637100 0.50000000 1
F F11 1 0.26637100 0.26637100 0.00000000 1
F F12 1 0.80984700 0.19015300 0.13936100 1
F F13 1 0.80984700 0.80984700 0.63936100 1
F F14 1 0.19015300 0.19015300 0.63936100 1
F F15 1 0.80984700 0.80984700 0.36063900 1
| # generated using pymatgen
data_TaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11829800
_cell_length_b 5.11829800
_cell_length_c 9.70782700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgF6
_chemical_formula_sum 'Ta2 Ag2 F12'
_cell_volume 254.31569556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.25000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.75000000 1.0
F F4 1 0.80984700 0.19015300 0.86063900 1.0
F F5 1 0.19015300 0.80984700 0.86063900 1.0
F F6 1 0.19015300 0.80984700 0.13936100 1.0
F F7 1 0.19015300 0.19015300 0.36063900 1.0
F F8 1 0.73362900 0.73362900 0.00000000 1.0
F F9 1 0.26637100 0.73362900 0.50000000 1.0
F F10 1 0.73362900 0.26637100 0.50000000 1.0
F F11 1 0.26637100 0.26637100 0.00000000 1.0
F F12 1 0.80984700 0.19015300 0.13936100 1.0
F F13 1 0.80984700 0.80984700 0.63936100 1.0
F F14 1 0.19015300 0.19015300 0.63936100 1.0
F F15 1 0.80984700 0.80984700 0.36063900 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.8539135
],
[
2.559149,
2.559149,
2.4269567500000004
],
[
2.559149,
2.559149,
7.28087025
],
[
4.145038280406,
0.973259719594,
8.354934521453
],
[
0.9732597195939998,
4.145038280406,
8.354934521453
],
... | [
[
5.118298,
0,
3.13405363139115e-16
],
[
-3.13405363139115e-16,
5.118298,
3.13405363139115e-16
],
[
0,
0,
9.707827
]
] | [
73,
73,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.0572 | 3.5784 | 0 | 132 | 132 | [
"Ag",
"F",
"Ta"
] |
mp-1224496 | mp-1224496 | Hf4ZnGa11 | # generated using pymatgen
data_Hf4ZnGa11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96525800
_cell_length_b 3.96525800
_cell_length_c 17.42965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4ZnGa11
_chemical_formula_sum 'Hf4 Zn1 Ga11'
_cell_volume 274.05117339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.38170000 1
Hf Hf1 1 0.00000000 0.00000000 0.88222100 1
Hf Hf2 1 0.00000000 0.00000000 0.11812200 1
Hf Hf3 1 0.50000000 0.50000000 0.61947700 1
Zn Zn4 1 0.50000000 0.50000000 0.12762700 1
Ga Ga5 1 0.50000000 0.00000000 0.00246000 1
Ga Ga6 1 0.00000000 0.50000000 0.50010700 1
Ga Ga7 1 0.00000000 0.50000000 0.00246000 1
Ga Ga8 1 0.50000000 0.00000000 0.50010700 1
Ga Ga9 1 0.00000000 0.50000000 0.24629100 1
Ga Ga10 1 0.50000000 0.00000000 0.75019900 1
Ga Ga11 1 0.50000000 0.00000000 0.24629100 1
Ga Ga12 1 0.00000000 0.50000000 0.75019900 1
Ga Ga13 1 0.00000000 0.00000000 0.62499900 1
Ga Ga14 1 0.00000000 0.00000000 0.37111400 1
Ga Ga15 1 0.50000000 0.50000000 0.87662700 1
| # generated using pymatgen
data_Hf4ZnGa11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96525800
_cell_length_b 3.96525800
_cell_length_c 17.42965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4ZnGa11
_chemical_formula_sum 'Hf4 Zn1 Ga11'
_cell_volume 274.05117339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.38170000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.88222100 1.0
Hf Hf2 1 0.00000000 0.00000000 0.11812200 1.0
Hf Hf3 1 0.50000000 0.50000000 0.61947700 1.0
Zn Zn4 1 0.50000000 0.50000000 0.12762700 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00246000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.50010700 1.0
Ga Ga7 1 0.00000000 0.50000000 0.00246000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.50010700 1.0
Ga Ga9 1 0.00000000 0.50000000 0.24629100 1.0
Ga Ga10 1 0.50000000 0.00000000 0.75019900 1.0
Ga Ga11 1 0.50000000 0.00000000 0.24629100 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75019900 1.0
Ga Ga13 1 0.00000000 0.00000000 0.62499900 1.0
Ga Ga14 1 0.00000000 0.00000000 0.37111400 1.0
Ga Ga15 1 0.50000000 0.50000000 0.87662700 1.0
| [
[
1.9826289999999998,
1.982629,
6.652898931799999
],
[
0,
0,
15.376806781534
],
[
0,
0,
2.058825589788
],
[
1.9826289999999998,
1.982629,
10.797269770958001
],
[
1.9826289999999998,
1.982629,
2.224494451058
],
[
1.982629,
0,
... | [
[
3.965258,
0,
2.4280202587467177e-16
],
[
-2.4280202587467177e-16,
3.965258,
2.4280202587467177e-16
],
[
0,
0,
17.429654
]
] | [
72,
72,
72,
72,
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.368405 | 0 | 0.011612 | 99 | 99 | [
"Ga",
"Hf",
"Zn"
] |
mp-862994 | mp-862994 | Pm2CdGe | # generated using pymatgen
data_Pm2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28000452
_cell_length_b 5.28000452
_cell_length_c 5.28000452
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdGe
_chemical_formula_sum 'Pm2 Cd1 Ge1'
_cell_volume 104.08493728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46705400
_cell_length_b 7.46705400
_cell_length_c 7.46705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdGe
_chemical_formula_sum 'Pm8 Cd4 Ge4'
_cell_volume 416.33974938
_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
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.572618046416661,
3.2333292283972046,
7.92000678
],
[
1.52420601547222,
1.0777764094657336,
2.6400022599999993
],
[
3.0484120309444407,
2.1555528189314694,
5.28000452
],
[
0,
0,
0
]
] | [
[
4.572618046416662,
0,
2.6400022599999997
],
[
1.5242060154722195,
4.31110563786294,
2.6400022599999993
],
[
0,
0,
5.280004519999999
]
] | [
61,
61,
48,
32
] | [
1,
1,
1
] | -0.490203 | 0 | 0 | 225 | 225 | [
"Pm",
"Cd",
"Ge"
] |
mp-573710 | mp-573710 | CsTbZnSe3 | # generated using pymatgen
data_CsTbZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36413455
_cell_length_b 8.36413455
_cell_length_c 11.04530600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.98188683
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbZnSe3
_chemical_formula_sum 'Cs2 Tb2 Zn2 Se6'
_cell_volume 374.83367195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74221600 0.25778400 0.25000000 1
Cs Cs1 1 0.25778400 0.74221600 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Zn Zn4 1 0.46099700 0.53900300 0.25000000 1
Zn Zn5 1 0.53900300 0.46099700 0.75000000 1
Se Se6 1 0.61691400 0.38308600 0.94056200 1
Se Se7 1 0.05471100 0.94528900 0.25000000 1
Se Se8 1 0.38308600 0.61691400 0.05943800 1
Se Se9 1 0.94528900 0.05471100 0.75000000 1
Se Se10 1 0.61691400 0.38308600 0.55943800 1
Se Se11 1 0.38308600 0.61691400 0.44056200 1
| # generated using pymatgen
data_CsTbZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19098400
_cell_length_b 16.19477200
_cell_length_c 11.04530600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbZnSe3
_chemical_formula_sum 'Cs4 Tb4 Zn4 Se12'
_cell_volume 749.66734401
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.25778400 0.75000000 1.0
Cs Cs1 1 0.50000000 0.24221600 0.25000000 1.0
Cs Cs2 1 0.50000000 0.75778400 0.75000000 1.0
Cs Cs3 1 0.00000000 0.74221600 0.25000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.50000000 0.03900300 0.75000000 1.0
Zn Zn9 1 0.00000000 0.46099700 0.25000000 1.0
Zn Zn10 1 0.00000000 0.53900300 0.75000000 1.0
Zn Zn11 1 0.50000000 0.96099700 0.25000000 1.0
Se Se12 1 0.00000000 0.38308600 0.05943800 1.0
Se Se13 1 0.50000000 0.44528900 0.75000000 1.0
Se Se14 1 0.50000000 0.11691400 0.94056200 1.0
Se Se15 1 0.00000000 0.05471100 0.25000000 1.0
Se Se16 1 0.00000000 0.38308600 0.44056200 1.0
Se Se17 1 0.50000000 0.11691400 0.55943800 1.0
Se Se18 1 0.50000000 0.88308600 0.05943800 1.0
Se Se19 1 0.00000000 0.94528900 0.75000000 1.0
Se Se20 1 0.00000000 0.61691400 0.94056200 1.0
Se Se21 1 0.50000000 0.55471100 0.25000000 1.0
Se Se22 1 0.50000000 0.88308600 0.44056200 1.0
Se Se23 1 0.00000000 0.61691400 0.55943800 1.0
| [
[
-7.18443533516555e-16,
4.174753105730746,
8.283979500000001
],
[
2.09549200006679,
3.922632895205591,
2.7613265
],
[
0,
0,
5.522653
],
[
0,
0,
0
],
[
2.0954920000667907,
0.6316446923890402,
8.283979500000001
],
[
-1.22957264818391... | [
[
4.1909840001335805,
0,
1.1872091436088564e-15
],
[
-2.0954920000667916,
8.097386000936337,
5.121555302147644e-16
],
[
0,
0,
11.045306
]
] | [
55,
55,
65,
65,
30,
30,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.65011 | 2.0994 | 0 | 63 | 63 | [
"Cs",
"Se",
"Tb",
"Zn"
] |
mp-1208481 | mp-1208481 | Sr2YbCu2(BiO4)2 | # generated using pymatgen
data_Sr2YbCu2(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.91360655
_cell_length_b 15.91360655
_cell_length_c 15.91360655
_cell_angle_alpha 166.54391827
_cell_angle_beta 166.54391827
_cell_angle_gamma 19.07402662
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YbCu2(BiO4)2
_chemical_formula_sum 'Sr2 Yb1 Cu2 Bi2 O8'
_cell_volume 218.20082612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10831500 0.10831500 0.00000000 1
Sr Sr1 1 0.89168500 0.89168500 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.45480900 0.45480900 0.00000000 1
Cu Cu4 1 0.54519100 0.54519100 0.00000000 1
Bi Bi5 1 0.30023800 0.30023800 0.00000000 1
Bi Bi6 1 0.69976200 0.69976200 0.00000000 1
O O7 1 0.54948100 0.04948100 0.50000000 1
O O8 1 0.45051900 0.95051900 0.50000000 1
O O9 1 0.04948100 0.54948100 0.50000000 1
O O10 1 0.95051900 0.45051900 0.50000000 1
O O11 1 0.19916800 0.19916800 0.00000000 1
O O12 1 0.80083200 0.80083200 0.00000000 1
O O13 1 0.36594300 0.36594300 0.00000000 1
O O14 1 0.63405700 0.63405700 0.00000000 1
| # generated using pymatgen
data_Sr2YbCu2(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72877400
_cell_length_b 3.72877400
_cell_length_c 31.38732200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YbCu2(BiO4)2
_chemical_formula_sum 'Sr4 Yb2 Cu4 Bi4 O16'
_cell_volume 436.40165247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.89168500 1.0
Sr Sr1 1 0.50000000 0.50000000 0.60831500 1.0
Sr Sr2 1 0.50000000 0.50000000 0.39168500 1.0
Sr Sr3 1 0.00000000 0.00000000 0.10831500 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.54519100 1.0
Cu Cu7 1 0.50000000 0.50000000 0.95480900 1.0
Cu Cu8 1 0.50000000 0.50000000 0.04519100 1.0
Cu Cu9 1 0.00000000 0.00000000 0.45480900 1.0
Bi Bi10 1 0.00000000 0.00000000 0.69976200 1.0
Bi Bi11 1 0.50000000 0.50000000 0.80023800 1.0
Bi Bi12 1 0.50000000 0.50000000 0.19976200 1.0
Bi Bi13 1 0.00000000 0.00000000 0.30023800 1.0
O O14 1 0.50000000 0.00000000 0.95051900 1.0
O O15 1 0.00000000 0.50000000 0.54948100 1.0
O O16 1 0.00000000 0.50000000 0.95051900 1.0
O O17 1 0.50000000 0.00000000 0.54948100 1.0
O O18 1 0.00000000 0.00000000 0.80083200 1.0
O O19 1 0.50000000 0.50000000 0.69916800 1.0
O O20 1 0.00000000 0.00000000 0.63405700 1.0
O O21 1 0.50000000 0.50000000 0.86594300 1.0
O O22 1 0.00000000 0.50000000 0.45051900 1.0
O O23 1 0.50000000 0.00000000 0.04948100 1.0
O O24 1 0.50000000 0.00000000 0.45051900 1.0
O O25 1 0.00000000 0.50000000 0.04948100 1.0
O O26 1 0.50000000 0.50000000 0.30083200 1.0
O O27 1 0.00000000 0.00000000 0.19916800 1.0
O O28 1 0.50000000 0.50000000 0.13405700 1.0
O O29 1 0.00000000 0.00000000 0.36594300 1.0
| [
[
0.3955187822522554,
0.4010619501207442,
3.3527295161826434
],
[
3.256041779555946,
3.301674975704342,
11.687174677321424
],
[
0,
0,
0
],
[
1.6607626075554267,
1.6840380784975817,
14.077935267742344
],
[
1.9907979542527747,
2.0186988473275047,... | [
[
3.7030955424314715,
0,
-0.43685117808807944
],
[
-0.051534980623269847,
3.702736925825086,
-0.43685117840785176
],
[
0,
0,
15.91360655
]
] | [
38,
38,
70,
29,
29,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.109151 | 0 | 0.039936 | 139 | 139 | [
"Bi",
"Cu",
"O",
"Sr",
"Yb"
] |
mp-1072944 | mp-1072944 | ScCu4Sn | # generated using pymatgen
data_ScCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02390600
_cell_length_b 5.02390600
_cell_length_c 5.02390600
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu4Sn
_chemical_formula_sum 'Sc1 Cu4 Sn1'
_cell_volume 89.66222600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.62556200 0.62556200 0.12331400 1
Cu Cu2 1 0.62556200 0.12331400 0.62556200 1
Cu Cu3 1 0.12331400 0.62556200 0.62556200 1
Cu Cu4 1 0.62556200 0.62556200 0.62556200 1
Sn Sn5 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ScCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10487600
_cell_length_b 7.10487600
_cell_length_c 7.10487600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu4Sn
_chemical_formula_sum 'Sc4 Cu16 Sn4'
_cell_volume 358.64890421
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.62556200 0.12556200 0.87443800 1.0
Cu Cu5 1 0.87443800 0.87443800 0.37443800 1.0
Cu Cu6 1 0.87443800 0.12556200 0.62556200 1.0
Cu Cu7 1 0.62556200 0.87443800 0.12556200 1.0
Cu Cu8 1 0.62556200 0.62556200 0.37443800 1.0
Cu Cu9 1 0.87443800 0.37443800 0.87443800 1.0
Cu Cu10 1 0.87443800 0.62556200 0.12556200 1.0
Cu Cu11 1 0.62556200 0.37443800 0.62556200 1.0
Cu Cu12 1 0.12556200 0.12556200 0.37443800 1.0
Cu Cu13 1 0.37443800 0.87443800 0.87443800 1.0
Cu Cu14 1 0.37443800 0.12556200 0.12556200 1.0
Cu Cu15 1 0.12556200 0.87443800 0.62556200 1.0
Cu Cu16 1 0.12556200 0.62556200 0.87443800 1.0
Cu Cu17 1 0.37443800 0.37443800 0.37443800 1.0
Cu Cu18 1 0.37443800 0.62556200 0.62556200 1.0
Cu Cu19 1 0.12556200 0.37443800 0.12556200 1.0
Sn Sn20 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn21 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn22 1 0.25000000 0.25000000 0.75000000 1.0
Sn Sn23 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.9005534814833753,
3.5961677884077288,
5.023905999999999
],
[
2.1721548889993443,
1.5359454517989488,
3.7622826296559992
],
[
2.1721548889993443,
1.5359454517989488,
6.2855293703439985
],
[
4.357350666451438,
1.5359454517989488,... | [
[
4.350830222225064,
0,
2.5119529999999997
],
[
1.4502767407416879,
4.102002071902287,
2.511953
],
[
0,
0,
5.023905999999999
]
] | [
21,
29,
29,
29,
29,
50
] | [
1,
1,
1
] | -0.205193 | 0 | 0.065219 | 216 | 216 | [
"Cu",
"Sc",
"Sn"
] |
mp-1225434 | mp-1225434 | Eu3DySb3 | # generated using pymatgen
data_Eu3DySb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29060362
_cell_length_b 8.29060362
_cell_length_c 8.37348453
_cell_angle_alpha 70.54781671
_cell_angle_beta 70.54781671
_cell_angle_gamma 108.98531401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3DySb3
_chemical_formula_sum 'Eu6 Dy2 Sb6'
_cell_volume 445.88861739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99981600 0.35583800 0.49806900 1
Eu Eu1 1 0.49803000 0.49832100 0.14720400 1
Eu Eu2 1 0.64544000 0.14709700 0.35467000 1
Eu Eu3 1 0.35583800 0.99981600 0.99806900 1
Eu Eu4 1 0.49832100 0.49803000 0.64720400 1
Eu Eu5 1 0.14709700 0.64544000 0.85467000 1
Dy Dy6 1 0.85857700 0.00017000 0.99942000 1
Dy Dy7 1 0.00017000 0.85857700 0.49942000 1
Sb Sb8 1 0.63811800 0.87553600 0.74859300 1
Sb Sb9 1 0.87553600 0.63811800 0.24859300 1
Sb Sb10 1 0.23418100 0.11519500 0.63133300 1
Sb Sb11 1 0.75663400 0.37704500 0.87071000 1
Sb Sb12 1 0.37704500 0.75663400 0.37071000 1
Sb Sb13 1 0.11519500 0.23418100 0.13133300 1
| # generated using pymatgen
data_Eu3DySb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63048600
_cell_length_b 13.49778400
_cell_length_c 8.37348453
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.98587252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3DySb3
_chemical_formula_sum 'Eu12 Dy4 Sb12'
_cell_volume 891.77723509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.32217300 0.67801100 0.49806900 1.0
Eu Eu1 1 0.50182450 0.00014550 0.14720400 1.0
Eu Eu2 1 0.60373150 0.75082850 0.35467000 1.0
Eu Eu3 1 0.32217300 0.32198900 0.99806900 1.0
Eu Eu4 1 0.50182450 0.99985450 0.64720400 1.0
Eu Eu5 1 0.60373150 0.24917150 0.85467000 1.0
Eu Eu6 1 0.82217300 0.17801100 0.49806900 1.0
Eu Eu7 1 0.00182450 0.50014550 0.14720400 1.0
Eu Eu8 1 0.10373150 0.25082850 0.35467000 1.0
Eu Eu9 1 0.82217300 0.82198900 0.99806900 1.0
Eu Eu10 1 0.00182450 0.49985450 0.64720400 1.0
Eu Eu11 1 0.10373150 0.74917150 0.85467000 1.0
Dy Dy12 1 0.57062650 0.57079650 0.99942000 1.0
Dy Dy13 1 0.57062650 0.42920350 0.49942000 1.0
Dy Dy14 1 0.07062650 0.07079650 0.99942000 1.0
Dy Dy15 1 0.07062650 0.92920350 0.49942000 1.0
Sb Sb16 1 0.24317300 0.11870900 0.74859300 1.0
Sb Sb17 1 0.24317300 0.88129100 0.24859300 1.0
Sb Sb18 1 0.82531200 0.94050700 0.63133300 1.0
Sb Sb19 1 0.43316050 0.81020550 0.87071000 1.0
Sb Sb20 1 0.43316050 0.18979450 0.37071000 1.0
Sb Sb21 1 0.82531200 0.05949300 0.13133300 1.0
Sb Sb22 1 0.74317300 0.61870900 0.74859300 1.0
Sb Sb23 1 0.74317300 0.38129100 0.24859300 1.0
Sb Sb24 1 0.32531200 0.44050700 0.63133300 1.0
Sb Sb25 1 0.93316050 0.31020550 0.87071000 1.0
Sb Sb26 1 0.93316050 0.68979450 0.37071000 1.0
Sb Sb27 1 0.32531200 0.55949300 0.13133300 1.0
| [
[
-2.4692626896877155,
4.38787638201964,
2.3915741880115036
],
[
1.9998835322382493,
3.4173165064925133,
-1.538401501172284
],
[
-0.4996048684644747,
5.809769793706701,
-0.36390582594731424
],
[
5.03494943407072,
0.001253363679155141,
6.578316453011503
]... | [
[
7.817373845611389,
0,
-2.760937257872427
],
[
-3.835527532632021,
6.811759125840455,
-2.760937257872427
],
[
0,
0,
8.37348453
]
] | [
63,
63,
63,
63,
63,
63,
66,
66,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.157809 | 0 | 0 | 9 | 9 | [
"Dy",
"Eu",
"Sb"
] |
mp-1518012 | mp-1518012 | Sr2DyFeO6 | # generated using pymatgen
data_Sr2DyFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74996846
_cell_length_b 5.74996846
_cell_length_c 5.74996846
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyFeO6
_chemical_formula_sum 'Sr2 Dy1 Fe1 O6'
_cell_volume 134.42541618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy2 1 0.00000000 -0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73135062 0.26864938 0.26864938 1
O O5 1 0.26864938 0.73135062 0.73135062 1
O O6 1 0.73135062 0.26864938 0.73135062 1
O O7 1 0.26864938 0.73135062 0.26864938 1
O O8 1 0.73135062 0.73135062 0.26864938 1
O O9 1 0.26864938 0.26864938 0.73135062 1
| # generated using pymatgen
data_Sr2DyFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13168338
_cell_length_b 8.13168338
_cell_length_c 8.13168338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyFeO6
_chemical_formula_sum 'Sr8 Dy4 Fe4 O24'
_cell_volume 537.70166459
_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
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26864938 0.00000000 1.0
O O17 1 0.00000000 0.73135062 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23135062 1.0
O O19 1 0.00000000 0.50000000 0.76864938 1.0
O O20 1 0.73135062 0.00000000 0.00000000 1.0
O O21 1 0.76864938 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76864938 0.50000000 1.0
O O23 1 0.00000000 0.23135062 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73135062 1.0
O O25 1 0.00000000 0.00000000 0.26864938 1.0
O O26 1 0.73135062 0.50000000 0.50000000 1.0
O O27 1 0.76864938 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26864938 0.50000000 1.0
O O29 1 0.50000000 0.73135062 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73135062 1.0
O O31 1 0.50000000 0.50000000 0.26864938 1.0
O O32 1 0.23135062 0.00000000 0.50000000 1.0
O O33 1 0.26864938 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76864938 0.00000000 1.0
O O35 1 0.50000000 0.23135062 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23135062 1.0
O O37 1 0.50000000 0.00000000 0.76864938 1.0
O O38 1 0.23135062 0.50000000 0.00000000 1.0
O O39 1 0.26864938 0.00000000 0.00000000 1.0
| [
[
4.979618757319287,
3.521122191024198,
8.62495269
],
[
1.6598729191064294,
1.1737073970080671,
2.8749842300000017
],
[
0,
0,
0
],
[
3.3197458382128584,
2.347414794016133,
5.749968460000001
],
[
2.551720580299893,
3.433566530001741,
4.41970... | [
[
4.979618757319287,
0,
2.8749842300000004
],
[
1.659872919106429,
4.694829588032262,
2.8749842300000004
],
[
0,
0,
5.74996846
]
] | [
38,
38,
66,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.692132 | 0.2219 | 0.077152 | 225 | 225 | [
"Dy",
"Fe",
"O",
"Sr"
] |
mp-1076988 | mp-1076988 | GdZn2 | # generated using pymatgen
data_GdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70916647
_cell_length_b 5.70916647
_cell_length_c 5.70916647
_cell_angle_alpha 133.02129089
_cell_angle_beta 101.88039204
_cell_angle_gamma 96.42258296
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZn2
_chemical_formula_sum 'Gd2 Zn4'
_cell_volume 124.58011541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22007100 0.47007100 0.75000000 1
Gd Gd1 1 0.77992900 0.52992900 0.25000000 1
Zn Zn2 1 0.37778800 0.83386100 0.54392700 1
Zn Zn3 1 0.62221200 0.16613900 0.45607300 1
Zn Zn4 1 0.21006700 0.16613900 0.04392700 1
Zn Zn5 1 0.78993300 0.83386100 0.95607300 1
| # generated using pymatgen
data_GdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55110400
_cell_length_b 7.19504800
_cell_length_c 7.60901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZn2
_chemical_formula_sum 'Gd4 Zn8'
_cell_volume 249.16023132
_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 0.75000000 0.47007100 1.0
Gd Gd1 1 0.00000000 0.25000000 0.52992900 1.0
Gd Gd2 1 0.50000000 0.25000000 0.97007100 1.0
Gd Gd3 1 0.50000000 0.75000000 0.02992900 1.0
Zn Zn4 1 0.50000000 0.04392700 0.33386100 1.0
Zn Zn5 1 0.50000000 0.95607300 0.66613900 1.0
Zn Zn6 1 0.00000000 0.04392700 0.16613900 1.0
Zn Zn7 1 0.00000000 0.95607300 0.83386100 1.0
Zn Zn8 1 0.00000000 0.54392700 0.83386100 1.0
Zn Zn9 1 0.00000000 0.45607300 0.16613900 1.0
Zn Zn10 1 0.50000000 0.54392700 0.66613900 1.0
Zn Zn11 1 0.50000000 0.45607300 0.33386100 1.0
| [
[
2.513624894446072,
1.4634378823799516,
5.634452945112374
],
[
3.630709358300389,
3.764451626673958,
3.0640286555145866
],
[
4.879599818229363,
3.7121465921358743,
5.899483712594082
],
[
1.2647344345170974,
1.515742916918036,
2.7989978880328765
],
[
... | [
[
4.173972880315804,
0,
1.8139729992203606
],
[
1.9703613724306568,
5.22788950905391,
1.175342131181177
],
[
0,
0,
5.709166470225422
]
] | [
64,
64,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.390333 | 0 | 0 | 74 | 74 | [
"Gd",
"Zn"
] |
mp-1208170 | mp-1208170 | TiVP | # generated using pymatgen
data_TiVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34700700
_cell_length_b 6.36309100
_cell_length_c 7.64552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVP
_chemical_formula_sum 'Ti4 V4 P4'
_cell_volume 162.82907435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.54181100 0.16731700 1
Ti Ti1 1 0.75000000 0.45818900 0.83268300 1
Ti Ti2 1 0.75000000 0.95818900 0.66731700 1
Ti Ti3 1 0.25000000 0.04181100 0.33268300 1
V V4 1 0.25000000 0.63330400 0.55937800 1
V V5 1 0.75000000 0.36669600 0.44062200 1
V V6 1 0.75000000 0.86669600 0.05937800 1
V V7 1 0.25000000 0.13330400 0.94062200 1
P P8 1 0.25000000 0.75480200 0.85918400 1
P P9 1 0.75000000 0.24519800 0.14081600 1
P P10 1 0.75000000 0.74519800 0.35918400 1
P P11 1 0.25000000 0.25480200 0.64081600 1
| # generated using pymatgen
data_TiVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34700700
_cell_length_b 6.36309100
_cell_length_c 7.64552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVP
_chemical_formula_sum 'Ti4 V4 P4'
_cell_volume 162.82907435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.04181100 0.66731700 1.0
Ti Ti1 1 0.75000000 0.95818900 0.33268300 1.0
Ti Ti2 1 0.75000000 0.45818900 0.16731700 1.0
Ti Ti3 1 0.25000000 0.54181100 0.83268300 1.0
V V4 1 0.25000000 0.13330400 0.05937800 1.0
V V5 1 0.75000000 0.86669600 0.94062200 1.0
V V6 1 0.75000000 0.36669600 0.55937800 1.0
V V7 1 0.25000000 0.63330400 0.44062200 1.0
P P8 1 0.25000000 0.25480200 0.35918400 1.0
P P9 1 0.75000000 0.74519800 0.64081600 1.0
P P10 1 0.75000000 0.24519800 0.85918400 1.0
P P11 1 0.25000000 0.75480200 0.14081600 1.0
| [
[
0.8367517499999998,
3.4475926978010003,
1.2792259717910002
],
[
2.51025525,
2.915498302199,
6.366297028209
],
[
2.5102552499999997,
6.097043802199,
5.101987471791001
],
[
0.83675175,
0.266047197801,
2.543535528209
],
[
0.8367517499999998,
4.0... | [
[
3.347007,
0,
2.0494507046368927e-16
],
[
-3.8962695129166654e-16,
6.363091,
3.8962695129166654e-16
],
[
0,
0,
7.645523
]
] | [
22,
22,
22,
22,
23,
23,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.080146 | 0 | 0 | 62 | 62 | [
"P",
"Ti",
"V"
] |
mp-752809 | mp-752809 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68149400
_cell_length_b 5.61602088
_cell_length_c 7.80288040
_cell_angle_alpha 86.38536456
_cell_angle_beta 89.46263127
_cell_angle_gamma 88.94065521
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 204.69836177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52240800 0.16248500 0.33422400 1
V V1 1 0.46591300 0.47902600 0.98587000 1
V V2 1 0.52451400 0.82395100 0.66221400 1
V V3 1 0.99571700 0.67840700 0.32207800 1
V V4 1 0.97035500 0.34467000 0.67191800 1
V V5 1 0.01301800 0.01237200 0.01610500 1
O O6 1 0.80887700 0.63065600 0.55570800 1
O O7 1 0.78483400 0.30063900 0.91033500 1
O O8 1 0.80601200 0.96590900 0.23810000 1
O O9 1 0.69145300 0.12967600 0.56969500 1
O O10 1 0.30321600 0.53258100 0.76656300 1
O O11 1 0.30423500 0.20736700 0.10625100 1
O O12 1 0.21031300 0.69554100 0.09793200 1
F F13 1 0.70789400 0.79590900 0.90177500 1
F F14 1 0.69315000 0.47040800 0.22703500 1
F F15 1 0.30460400 0.86896900 0.43386300 1
F F16 1 0.19842600 0.03271100 0.77082700 1
F F17 1 0.19506400 0.36872400 0.42950500 1
| # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68149400
_cell_length_b 5.61602088
_cell_length_c 7.80288040
_cell_angle_alpha 86.38536456
_cell_angle_beta 89.46263127
_cell_angle_gamma 88.94065521
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 204.69836188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52240800 0.16248500 0.33422400 1.0
V V1 1 0.46591300 0.47902600 0.98587000 1.0
V V2 1 0.52451400 0.82395100 0.66221400 1.0
V V3 1 0.99571700 0.67840700 0.32207800 1.0
V V4 1 0.97035500 0.34467000 0.67191800 1.0
V V5 1 0.01301800 0.01237200 0.01610500 1.0
O O6 1 0.80887700 0.63065600 0.55570800 1.0
O O7 1 0.78483400 0.30063900 0.91033500 1.0
O O8 1 0.80601200 0.96590900 0.23810000 1.0
O O9 1 0.69145300 0.12967600 0.56969500 1.0
O O10 1 0.30321600 0.53258100 0.76656300 1.0
O O11 1 0.30423500 0.20736700 0.10625100 1.0
O O12 1 0.21031300 0.69554100 0.09793200 1.0
F F13 1 0.70789400 0.79590900 0.90177500 1.0
F F14 1 0.69315000 0.47040800 0.22703500 1.0
F F15 1 0.30460400 0.86896900 0.43386300 1.0
F F16 1 0.19842600 0.03271100 0.77082700 1.0
F F17 1 0.19506400 0.36872400 0.42950500 1.0
| [
[
2.461874169289676,
0.9105573865383034,
2.68837713581718
],
[
2.229221204309248,
2.6844364873305064,
7.8826883958075005
],
[
2.538218728682778,
4.617378029945051,
5.481938015894867
],
[
4.72942669882757,
3.801757115606307,
2.797054344245357
],
[
4... | [
[
4.681288102625482,
0,
0.04390640332702358
],
[
0.1005127499357075,
5.603947358453417,
0.3540645638570698
],
[
0,
0,
7.8028804
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.758624 | 0.7689 | 0.028608 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1095284 | mp-1095284 | BaGe5 | # generated using pymatgen
data_BaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53668023
_cell_length_b 8.53668023
_cell_length_c 8.53668023
_cell_angle_alpha 147.01321822
_cell_angle_beta 119.78266500
_cell_angle_gamma 70.39659295
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe5
_chemical_formula_sum 'Ba2 Ge10'
_cell_volume 289.60190412
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21701200 0.96701200 0.25000000 1
Ba Ba1 1 0.78298800 0.03298800 0.75000000 1
Ge Ge2 1 0.95973400 0.70973400 0.25000000 1
Ge Ge3 1 0.04026600 0.29026600 0.75000000 1
Ge Ge4 1 0.59530200 0.19254600 0.40275600 1
Ge Ge5 1 0.71021000 0.80745400 0.90275600 1
Ge Ge6 1 0.40469800 0.80745400 0.59724400 1
Ge Ge7 1 0.28979000 0.19254600 0.09724400 1
Ge Ge8 1 0.14499500 0.62087900 0.52411600 1
Ge Ge9 1 0.40323600 0.37912100 0.02411600 1
Ge Ge10 1 0.85500500 0.37912100 0.47588400 1
Ge Ge11 1 0.59676400 0.62087900 0.97588400 1
| # generated using pymatgen
data_BaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84720800
_cell_length_b 8.56470800
_cell_length_c 13.95170200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe5
_chemical_formula_sum 'Ba4 Ge20'
_cell_volume 579.20380866
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.25000000 0.53298800 1.0
Ba Ba1 1 0.50000000 0.75000000 0.46701200 1.0
Ba Ba2 1 0.00000000 0.75000000 0.03298800 1.0
Ba Ba3 1 0.00000000 0.25000000 0.96701200 1.0
Ge Ge4 1 0.00000000 0.75000000 0.29026600 1.0
Ge Ge5 1 0.00000000 0.25000000 0.70973400 1.0
Ge Ge6 1 0.50000000 0.40275600 0.30745400 1.0
Ge Ge7 1 0.00000000 0.40275600 0.19254600 1.0
Ge Ge8 1 0.50000000 0.59724400 0.69254600 1.0
Ge Ge9 1 0.00000000 0.59724400 0.80745400 1.0
Ge Ge10 1 0.50000000 0.52411600 0.87912100 1.0
Ge Ge11 1 0.00000000 0.52411600 0.62087900 1.0
Ge Ge12 1 0.50000000 0.47588400 0.12087900 1.0
Ge Ge13 1 0.00000000 0.47588400 0.37912100 1.0
Ge Ge14 1 0.50000000 0.25000000 0.79026600 1.0
Ge Ge15 1 0.50000000 0.75000000 0.20973400 1.0
Ge Ge16 1 0.00000000 0.90275600 0.80745400 1.0
Ge Ge17 1 0.50000000 0.90275600 0.69254600 1.0
Ge Ge18 1 0.00000000 0.09724400 0.19254600 1.0
Ge Ge19 1 0.50000000 0.09724400 0.30745400 1.0
Ge Ge20 1 0.00000000 0.02411600 0.37912100 1.0
Ge Ge21 1 0.50000000 0.02411600 0.12087900 1.0
Ge Ge22 1 0.00000000 0.97588400 0.62087900 1.0
Ge Ge23 1 0.50000000 0.97588400 0.87912100 1.0
| [
[
4.854431003234905,
2.065555947470343,
9.2148117221509
],
[
1.0654431745443274,
5.233537821418593,
4.938280174941271
],
[
3.9859529039106354,
3.943452194142551,
3.6113068305128913
],
[
1.9339212738685962,
3.355641574746384,
10.54178506657928
],
[
... | [
[
4.6477574608690855,
0,
1.3761453370565533
],
[
1.2721167169101466,
7.299093768888935,
4.240266331351999
],
[
0,
0,
8.536680228683617
]
] | [
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.207822 | 0 | 0.057307 | 74 | 74 | [
"Ba",
"Ge"
] |
mp-1105463 | mp-1105463 | Cu5(AsO5)2 | # generated using pymatgen
data_Cu5(AsO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21785812
_cell_length_b 6.33067572
_cell_length_c 6.38287379
_cell_angle_alpha 100.39793838
_cell_angle_beta 95.45372240
_cell_angle_gamma 94.65111702
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5(AsO5)2
_chemical_formula_sum 'Cu5 As2 O10'
_cell_volume 205.39970663
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.85844500 0.33899400 0.27889600 1
Cu Cu2 1 0.14155500 0.66100600 0.72110400 1
Cu Cu3 1 0.25272300 0.12322200 0.04898800 1
Cu Cu4 1 0.74727700 0.87677800 0.95101200 1
As As5 1 0.59270000 0.33868400 0.72996300 1
As As6 1 0.40730000 0.66131600 0.27003700 1
O O7 1 0.02115200 0.94263600 0.78468800 1
O O8 1 0.97884800 0.05736400 0.21531200 1
O O9 1 0.57880400 0.18520000 0.93094500 1
O O10 1 0.42119600 0.81480000 0.06905500 1
O O11 1 0.80404300 0.56643500 0.83091200 1
O O12 1 0.19595700 0.43356500 0.16908800 1
O O13 1 0.71230700 0.18834500 0.50870100 1
O O14 1 0.28769300 0.81165500 0.49129900 1
O O15 1 0.28402100 0.38993300 0.65123400 1
O O16 1 0.71597900 0.61006700 0.34876600 1
| # generated using pymatgen
data_Cu5(AsO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21785812
_cell_length_b 6.33067572
_cell_length_c 6.38287379
_cell_angle_alpha 100.39793838
_cell_angle_beta 95.45372240
_cell_angle_gamma 94.65111702
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5(AsO5)2
_chemical_formula_sum 'Cu5 As2 O10'
_cell_volume 205.39970694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.85844500 0.33899400 0.27889600 1.0
Cu Cu2 1 0.14155500 0.66100600 0.72110400 1.0
Cu Cu3 1 0.25272300 0.12322200 0.04898800 1.0
Cu Cu4 1 0.74727700 0.87677800 0.95101200 1.0
As As5 1 0.59270000 0.33868400 0.72996300 1.0
As As6 1 0.40730000 0.66131600 0.27003700 1.0
O O7 1 0.02115200 0.94263600 0.78468800 1.0
O O8 1 0.97884800 0.05736400 0.21531200 1.0
O O9 1 0.57880400 0.18520000 0.93094500 1.0
O O10 1 0.42119600 0.81480000 0.06905500 1.0
O O11 1 0.80404300 0.56643500 0.83091200 1.0
O O12 1 0.19595700 0.43356500 0.16908800 1.0
O O13 1 0.71230700 0.18834500 0.50870100 1.0
O O14 1 0.28769300 0.81165500 0.49129900 1.0
O O15 1 0.28402100 0.38993300 0.65123400 1.0
O O16 1 0.71597900 0.61006700 0.34876600 1.0
| [
[
0,
0,
3.191436895
],
[
4.247176622848305,
2.1001663574010765,
0.967113628272487
],
[
0.32229747625692695,
4.095124289044219,
3.7772617089361264
],
[
1.2357188017304772,
0.7633961040362822,
0.046563762944873376
],
[
3.3337552973747546,
5.43189... | [
[
5.194238378781109,
0,
-0.49591433216567044
],
[
-0.6247642796758771,
6.1952906464452955,
-1.1425841206257152
],
[
0,
0,
6.38287379
]
] | [
29,
29,
29,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.205552 | 0.1322 | 0.017605 | 2 | 2 | [
"As",
"Cu",
"O"
] |
mp-569424 | mp-569424 | Cr2B | # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17092215
_cell_length_b 7.59844825
_cell_length_c 4.23370621
_cell_angle_alpha 82.05176819
_cell_angle_beta 67.07332377
_cell_angle_gamma 30.87490804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B
_chemical_formula_sum 'Cr8 B4'
_cell_volume 113.03784063
_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 0.33304900 0.33304900 0.16695100 1
Cr Cr1 1 0.91695100 0.91695100 0.08304900 1
Cr Cr2 1 0.91553800 0.58446200 0.91553800 1
Cr Cr3 1 0.08304900 0.08304900 0.91695100 1
Cr Cr4 1 0.33446200 0.66553800 0.33446200 1
Cr Cr5 1 0.58446200 0.91553800 0.58446200 1
Cr Cr6 1 0.16695100 0.16695100 0.33304900 1
Cr Cr7 1 0.66553800 0.33446200 0.66553800 1
B B8 1 0.37462300 0.37462300 0.62537700 1
B B9 1 0.62462300 0.62462300 0.87537700 1
B B10 1 0.62537700 0.62537700 0.37462300 1
B B11 1 0.87537700 0.87537700 0.62462300 1
| # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21822600
_cell_length_b 7.34191000
_cell_length_c 14.59973399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B
_chemical_formula_sum 'Cr32 B16'
_cell_volume 452.15136226
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25000000 0.25000000 0.16695100 1.0
Cr Cr1 1 0.00000000 0.00000000 0.08304900 1.0
Cr Cr2 1 0.75000000 0.08446200 0.25000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.41695100 1.0
Cr Cr4 1 0.50000000 0.16553800 0.00000000 1.0
Cr Cr5 1 0.75000000 0.41553800 0.25000000 1.0
Cr Cr6 1 0.25000000 0.25000000 0.33304900 1.0
Cr Cr7 1 0.00000000 0.33446200 0.00000000 1.0
Cr Cr8 1 0.25000000 0.75000000 0.66695100 1.0
Cr Cr9 1 0.00000000 0.50000000 0.58304900 1.0
Cr Cr10 1 0.75000000 0.58446200 0.75000000 1.0
Cr Cr11 1 0.50000000 0.50000000 0.91695100 1.0
Cr Cr12 1 0.50000000 0.66553800 0.50000000 1.0
Cr Cr13 1 0.75000000 0.91553800 0.75000000 1.0
Cr Cr14 1 0.25000000 0.75000000 0.83304900 1.0
Cr Cr15 1 0.00000000 0.83446200 0.50000000 1.0
Cr Cr16 1 0.75000000 0.25000000 0.66695100 1.0
Cr Cr17 1 0.50000000 0.00000000 0.58304900 1.0
Cr Cr18 1 0.25000000 0.08446200 0.75000000 1.0
Cr Cr19 1 0.00000000 0.00000000 0.91695100 1.0
Cr Cr20 1 0.00000000 0.16553800 0.50000000 1.0
Cr Cr21 1 0.25000000 0.41553800 0.75000000 1.0
Cr Cr22 1 0.75000000 0.25000000 0.83304900 1.0
Cr Cr23 1 0.50000000 0.33446200 0.50000000 1.0
Cr Cr24 1 0.75000000 0.75000000 0.16695100 1.0
Cr Cr25 1 0.50000000 0.50000000 0.08304900 1.0
Cr Cr26 1 0.25000000 0.58446200 0.25000000 1.0
Cr Cr27 1 0.00000000 0.50000000 0.41695100 1.0
Cr Cr28 1 0.00000000 0.66553800 0.00000000 1.0
Cr Cr29 1 0.25000000 0.91553800 0.25000000 1.0
Cr Cr30 1 0.75000000 0.75000000 0.33304900 1.0
Cr Cr31 1 0.50000000 0.83446200 0.00000000 1.0
B B32 1 0.50000000 0.00000000 0.12537700 1.0
B B33 1 0.75000000 0.25000000 0.37537700 1.0
B B34 1 0.00000000 0.00000000 0.37462300 1.0
B B35 1 0.75000000 0.25000000 0.12462300 1.0
B B36 1 0.50000000 0.50000000 0.62537700 1.0
B B37 1 0.75000000 0.75000000 0.87537700 1.0
B B38 1 0.00000000 0.50000000 0.87462300 1.0
B B39 1 0.75000000 0.75000000 0.62462300 1.0
B B40 1 0.00000000 0.00000000 0.62537700 1.0
B B41 1 0.25000000 0.25000000 0.87537700 1.0
B B42 1 0.50000000 0.00000000 0.87462300 1.0
B B43 1 0.25000000 0.25000000 0.62462300 1.0
B B44 1 0.00000000 0.50000000 0.12537700 1.0
B B45 1 0.25000000 0.75000000 0.37537700 1.0
B B46 1 0.50000000 0.50000000 0.37462300 1.0
B B47 1 0.25000000 0.75000000 0.12462300 1.0
| [
[
4.389024316460569,
1.8354775001306332,
3.805235274809916
],
[
5.742152380052767,
3.6709550002612663,
2.9211375916348876
],
[
2.026235339711864,
0.6201124024641329,
4.384653873931909
],
[
2.3627889746604467,
3.6709550002612663,
7.0190296512269095
],
[... | [
[
4.052470680478426,
0,
1.170859497096851
],
[
2.026235337117393,
3.670955000261267,
0.5854297472856824
],
[
0,
0,
7.598448251193582
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.371807 | 0 | 0 | 70 | 70 | [
"B",
"Cr"
] |
mp-13118 | mp-13118 | CeZn3Pd2 | # generated using pymatgen
data_CeZn3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33280063
_cell_length_b 5.33280063
_cell_length_c 4.39119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000781
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZn3Pd2
_chemical_formula_sum 'Ce1 Zn3 Pd2'
_cell_volume 108.14937549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1
Pd Pd4 1 0.33333300 0.66666700 0.00000000 1
Pd Pd5 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_CeZn3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33280063
_cell_length_b 5.33280063
_cell_length_c 4.39119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZn3Pd2
_chemical_formula_sum 'Ce1 Zn3 Pd2'
_cell_volume 108.14938402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.1955975000000016,
4.618340455440018,
6.295270043032986e-7
],
[
2.1955975000000008,
2.309170227720009,
3.9996007872635024
],
[
2.1955975000000008,
2.309170227720009,
1.3332004722635025
],
[
1.1787755805790458e-15,
3.078893636960... | [
[
4.391195,
0,
2.6888314505909305e-16
],
[
1.7681633708685685e-15,
4.618340455440018,
-2.666399685472996
],
[
0,
0,
5.33280063
]
] | [
58,
30,
30,
30,
46,
46
] | [
1,
1,
1
] | -0.572543 | 0 | 0 | 191 | 191 | [
"Ce",
"Zn",
"Pd"
] |
mp-20694 | mp-20694 | K2Pb2O3 | # generated using pymatgen
data_K2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46189312
_cell_length_b 7.46189312
_cell_length_c 7.46189312
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pb2O3
_chemical_formula_sum 'K4 Pb4 O6'
_cell_volume 319.83440627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45271800 1
K K1 1 0.04728200 0.04728200 0.04728200 1
K K2 1 0.45271800 0.50000000 0.00000000 1
K K3 1 0.00000000 0.45271800 0.50000000 1
Pb Pb4 1 0.00000000 0.98991600 0.50000000 1
Pb Pb5 1 0.98991600 0.50000000 0.00000000 1
Pb Pb6 1 0.51008400 0.51008400 0.51008400 1
Pb Pb7 1 0.50000000 0.00000000 0.98991600 1
O O8 1 0.95990500 0.20990500 0.75000000 1
O O9 1 0.54009500 0.29009500 0.25000000 1
O O10 1 0.20990500 0.75000000 0.95990500 1
O O11 1 0.75000000 0.95990500 0.20990500 1
O O12 1 0.25000000 0.54009500 0.29009500 1
O O13 1 0.29009500 0.25000000 0.54009500 1
| # generated using pymatgen
data_K2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61625200
_cell_length_b 8.61625200
_cell_length_c 8.61625200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pb2O3
_chemical_formula_sum 'K8 Pb8 O12'
_cell_volume 639.66881332
_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 0.47635900 0.02364100 0.97635900 1.0
K K1 1 0.02364100 0.02364100 0.02364100 1.0
K K2 1 0.97635900 0.47635900 0.02364100 1.0
K K3 1 0.02364100 0.97635900 0.47635900 1.0
K K4 1 0.97635900 0.52364100 0.47635900 1.0
K K5 1 0.52364100 0.52364100 0.52364100 1.0
K K6 1 0.47635900 0.97635900 0.52364100 1.0
K K7 1 0.52364100 0.47635900 0.97635900 1.0
Pb Pb8 1 0.75504200 0.24495800 0.74495800 1.0
Pb Pb9 1 0.24495800 0.74495800 0.75504200 1.0
Pb Pb10 1 0.25504200 0.25504200 0.25504200 1.0
Pb Pb11 1 0.74495800 0.75504200 0.24495800 1.0
Pb Pb12 1 0.25504200 0.74495800 0.24495800 1.0
Pb Pb13 1 0.74495800 0.24495800 0.25504200 1.0
Pb Pb14 1 0.75504200 0.75504200 0.75504200 1.0
Pb Pb15 1 0.24495800 0.25504200 0.74495800 1.0
O O16 1 0.75000000 0.20990500 0.00000000 1.0
O O17 1 0.25000000 0.29009500 0.00000000 1.0
O O18 1 0.20990500 0.00000000 0.75000000 1.0
O O19 1 0.00000000 0.75000000 0.20990500 1.0
O O20 1 0.00000000 0.25000000 0.29009500 1.0
O O21 1 0.29009500 0.00000000 0.25000000 1.0
O O22 1 0.25000000 0.70990500 0.50000000 1.0
O O23 1 0.75000000 0.79009500 0.50000000 1.0
O O24 1 0.70990500 0.50000000 0.25000000 1.0
O O25 1 0.50000000 0.25000000 0.70990500 1.0
O O26 1 0.50000000 0.75000000 0.79009500 1.0
O O27 1 0.79009500 0.50000000 0.75000000 1.0
| [
[
1.9251028274396806,
3.3343759061808482,
-2.369693296801822
],
[
6.702504798450077,
3.423422249738936e-17,
-2.369693297550702
],
[
5.276355226664719,
3.046305109779645,
-0.35281323132693254
],
[
0.16631775188477432,
5.804539423158088,
0.11760441014054202
... | [
[
7.0351403022196255,
0,
-2.4872977077694576
],
[
-3.5175701511098127,
6.092610219559291,
-2.4872977061152715
],
[
0,
0,
7.46189312
]
] | [
19,
19,
19,
19,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.567401 | 1.9853 | 0 | 199 | 199 | [
"K",
"O",
"Pb"
] |
mp-1275 | mp-1275 | SiMo3 | # generated using pymatgen
data_SiMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91941000
_cell_length_b 4.91941000
_cell_length_c 4.91941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMo3
_chemical_formula_sum 'Si2 Mo6'
_cell_volume 119.05264781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.00000000 0.50000000 0.25000000 1
Mo Mo3 1 0.00000000 0.50000000 0.75000000 1
Mo Mo4 1 0.50000000 0.75000000 0.00000000 1
Mo Mo5 1 0.50000000 0.25000000 0.00000000 1
Mo Mo6 1 0.75000000 0.00000000 0.50000000 1
Mo Mo7 1 0.25000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_SiMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91941000
_cell_length_b 4.91941000
_cell_length_c 4.91941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMo3
_chemical_formula_sum 'Si2 Mo6'
_cell_volume 119.05264781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50000000 0.50000000 0.50000000 1.0
Si Si1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.00000000 0.50000000 0.25000000 1.0
Mo Mo3 1 0.00000000 0.50000000 0.75000000 1.0
Mo Mo4 1 0.50000000 0.75000000 0.00000000 1.0
Mo Mo5 1 0.50000000 0.25000000 0.00000000 1.0
Mo Mo6 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.25000000 0.00000000 0.50000000 1.0
| [
[
2.459705,
2.459705,
2.4597050000000005
],
[
0,
0,
0
],
[
-1.50613492754837e-16,
2.459705,
1.2298525000000002
],
[
-1.50613492754837e-16,
2.459705,
3.6895575000000003
],
[
2.4597049999999996,
3.6895575000000003,
3.7653373188709254e-16
],... | [
[
4.91941,
0,
3.01226985509674e-16
],
[
-3.01226985509674e-16,
4.91941,
3.01226985509674e-16
],
[
0,
0,
4.91941
]
] | [
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.314513 | 0 | 0 | 223 | 223 | [
"Si",
"Mo"
] |
mp-1228491 | mp-1228491 | Al2S3 | # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54871308
_cell_length_b 6.54871308
_cell_length_c 7.05965676
_cell_angle_alpha 63.09732511
_cell_angle_beta 63.09732511
_cell_angle_gamma 59.56298325
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al4 S6'
_cell_volume 222.75445444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18256300 0.98507700 0.49722300 1
Al Al1 1 0.81031200 0.67449200 0.51164500 1
Al Al2 1 0.98507700 0.18256300 0.99722300 1
Al Al3 1 0.67449200 0.81031200 0.01164500 1
S S4 1 0.29548000 0.12112700 0.11399800 1
S S5 1 0.95706500 0.80147100 0.12665800 1
S S6 1 0.63063300 0.45875500 0.12543300 1
S S7 1 0.12112700 0.29548000 0.61399800 1
S S8 1 0.80147100 0.95706500 0.62665800 1
S S9 1 0.45875500 0.63063300 0.62543300 1
| # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36759600
_cell_length_b 6.50540800
_cell_length_c 7.05965676
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.42154701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al8 S12'
_cell_volume 445.50890891
_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 0.41618000 0.40125700 0.49722300 1.0
Al Al1 1 0.25759800 0.93209000 0.51164500 1.0
Al Al2 1 0.41618000 0.59874300 0.99722300 1.0
Al Al3 1 0.25759800 0.06791000 0.01164500 1.0
Al Al4 1 0.91618000 0.90125700 0.49722300 1.0
Al Al5 1 0.75759800 0.43209000 0.51164500 1.0
Al Al6 1 0.91618000 0.09874300 0.99722300 1.0
Al Al7 1 0.75759800 0.56791000 0.01164500 1.0
S S8 1 0.29169650 0.41282350 0.11399800 1.0
S S9 1 0.12073200 0.92220300 0.12665800 1.0
S S10 1 0.45530600 0.91406100 0.12543300 1.0
S S11 1 0.29169650 0.58717650 0.61399800 1.0
S S12 1 0.12073200 0.07779700 0.62665800 1.0
S S13 1 0.45530600 0.08593900 0.62543300 1.0
S S14 1 0.79169650 0.91282350 0.11399800 1.0
S S15 1 0.62073200 0.42220300 0.12665800 1.0
S S16 1 0.95530600 0.41406100 0.12543300 1.0
S S17 1 0.79169650 0.08717650 0.61399800 1.0
S S18 1 0.62073200 0.57779700 0.62665800 1.0
S S19 1 0.95530600 0.58593900 0.62543300 1.0
| [
[
2.610340497563233,
4.037192645284788,
1.0438263793330063
],
[
-0.44178225723045134,
2.4988532631074807,
2.085441369039524
],
[
-2.610340497563233,
4.037192645284788,
4.573654759333005
],
[
0.4417822572304513,
2.4988532631074793,
-1.4443870109604762
],
... | [
[
6.505407999270377,
0,
3.9834135417270267e-16
],
[
-3.2527039996351883,
4.850296320444024,
-2.963137745500113
],
[
0,
0,
7.05965676
]
] | [
13,
13,
13,
13,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.35155 | 3.0595 | 0.006794 | 9 | 9 | [
"Al",
"S"
] |
mp-862791 | mp-862791 | GaCuPt2 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32932491
_cell_length_b 4.32932491
_cell_length_c 4.32932491
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.37801797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12259000
_cell_length_b 6.12259000
_cell_length_c 6.12259000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga4 Cu4 Pt8'
_cell_volume 229.51207228
_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
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.4995369021978524,
1.767439493370118,
4.32932491
],
[
3.749305353296778,
2.6511592400551773,
6.493987365
],
[
1.2497684510989264,
0.8837197466850595,
2.1646624550000007
]
] | [
[
3.749305353296779,
0,
2.1646624549999998
],
[
1.2497684510989258,
3.534878986740236,
2.1646624549999998
],
[
0,
0,
4.32932491
]
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | -0.426884 | 0 | 0.048814 | 225 | 225 | [
"Ga",
"Cu",
"Pt"
] |
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