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-23705 | mp-23705 | Na3AlH6 | # generated using pymatgen
data_Na3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54309500
_cell_length_b 5.34582800
_cell_length_c 9.38352470
_cell_angle_alpha 55.24512261
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlH6
_chemical_formula_sum 'Na6 Al2 H12'
_cell_volume 228.45091208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.04692400 0.26472600 0.24605400 1
Na Na3 1 0.54692400 0.73527400 0.25394600 1
Na Na4 1 0.95307600 0.73527400 0.75394600 1
Na Na5 1 0.45307600 0.26472600 0.74605400 1
Al Al6 1 0.00000000 0.00000000 0.00000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
H H8 1 0.23293100 0.77591500 0.56360800 1
H H9 1 0.73293100 0.22408500 0.93639200 1
H H10 1 0.76706900 0.22408500 0.43639200 1
H H11 1 0.26706900 0.77591500 0.06360800 1
H H12 1 0.16921300 0.31537300 0.95638800 1
H H13 1 0.66921300 0.68462700 0.54361200 1
H H14 1 0.83078700 0.68462700 0.04361200 1
H H15 1 0.33078700 0.31537300 0.45638800 1
H H16 1 0.04793000 0.11621600 0.78377000 1
H H17 1 0.54793000 0.88378400 0.71623000 1
H H18 1 0.95207000 0.88378400 0.21623000 1
H H19 1 0.45207000 0.11621600 0.28377000 1
| # generated using pymatgen
data_Na3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34582800
_cell_length_b 5.54309500
_cell_length_c 9.38352470
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.75487739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlH6
_chemical_formula_sum 'Na6 Al2 H12'
_cell_volume 228.45091217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.73527400 0.95307600 0.24605400 1.0
Na Na3 1 0.26472600 0.45307600 0.25394600 1.0
Na Na4 1 0.26472600 0.04692400 0.75394600 1.0
Na Na5 1 0.73527400 0.54692400 0.74605400 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.50000000 1.0
H H8 1 0.22408500 0.76706900 0.56360800 1.0
H H9 1 0.77591500 0.26706900 0.93639200 1.0
H H10 1 0.77591500 0.23293100 0.43639200 1.0
H H11 1 0.22408500 0.73293100 0.06360800 1.0
H H12 1 0.68462700 0.83078700 0.95638800 1.0
H H13 1 0.31537300 0.33078700 0.54361200 1.0
H H14 1 0.31537300 0.16921300 0.04361200 1.0
H H15 1 0.68462700 0.66921300 0.45638800 1.0
H H16 1 0.88378400 0.95207000 0.78377000 1.0
H H17 1 0.11621600 0.45207000 0.71623000 1.0
H H18 1 0.11621600 0.04793000 0.21623000 1.0
H H19 1 0.88378400 0.54793000 0.28377000 1.0
| [
[
5.3458274779903565,
1.3717719203965744e-33,
3.852382432754617
],
[
2.6729137389951783,
2.7715475,
7.708308533287191
],
[
2.730541759207915,
0.26010418978,
5.811332273734834
],
[
5.288199457777622,
3.03165168978,
5.7493586923069735
],
[
2.61528571... | [
[
5.345827477990357,
0,
-0.0023624451853044475
],
[
-3.394166774559849e-16,
5.543095,
3.394166774559849e-16
],
[
0,
0,
7.709489755879843
]
] | [
11,
11,
11,
11,
11,
11,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.277704 | 2.8147 | 0 | 14 | 14 | [
"Al",
"H",
"Na"
] |
mp-11307 | mp-11307 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25519000
_cell_length_b 4.97647800
_cell_length_c 5.34563000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 86.59589930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.25000000 0.31663700 1
Mg Mg1 1 0.50000000 0.75000000 0.68336300 1
Cd Cd2 1 0.00000000 0.25000000 0.81785800 1
Cd Cd3 1 0.00000000 0.75000000 0.18214200 1
| # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25519000
_cell_length_b 4.97647800
_cell_length_c 5.34563000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 86.59589930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.25000000 0.68336300 1.0
Mg Mg1 1 0.50000000 0.75000000 0.31663700 1.0
Cd Cd2 1 0.00000000 0.25000000 0.18214200 1.0
Cd Cd3 1 0.00000000 0.75000000 0.81785800 1.0
| [
[
1.627595,
1.2441195,
1.69262424631
],
[
1.6275949999999997,
3.7323585,
3.6530057536900005
],
[
-7.618034817159027e-17,
1.2441195,
4.37196626054
],
[
-2.2854104451477084e-16,
3.7323585,
0.9736637394600002
]
] | [
[
3.25519,
0,
1.9932290070582363e-16
],
[
-3.047213926863611e-16,
4.976478,
3.047213926863611e-16
],
[
0,
0,
5.34563
]
] | [
12,
12,
48,
48
] | [
1,
1,
1
] | -0.098453 | 0 | 0.000478 | 51 | 51 | [
"Mg",
"Cd"
] |
mp-10326 | mp-10326 | Zn(ReO4)2 | # generated using pymatgen
data_Zn(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81148642
_cell_length_b 5.81148642
_cell_length_c 6.72350600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000483
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(ReO4)2
_chemical_formula_sum 'Zn1 Re2 O8'
_cell_volume 196.65312974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 0.33333300 0.66666700 0.26649600 1
Re Re2 1 0.66666700 0.33333300 0.73350400 1
O O3 1 0.66666700 0.33333300 0.47572800 1
O O4 1 0.33333300 0.66666700 0.52427200 1
O O5 1 0.81573100 0.15336400 0.82014700 1
O O6 1 0.15336400 0.33763400 0.17985300 1
O O7 1 0.66236600 0.81573100 0.17985300 1
O O8 1 0.18426900 0.84663600 0.17985300 1
O O9 1 0.84663600 0.66236600 0.82014700 1
O O10 1 0.33763400 0.18426900 0.82014700 1
| # generated using pymatgen
data_Zn(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81148642
_cell_length_b 5.81148642
_cell_length_c 6.72350600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(ReO4)2
_chemical_formula_sum 'Zn1 Re2 O8'
_cell_volume 196.65313901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.33333333 0.66666667 0.26649600 1.0
Re Re2 1 0.66666667 0.33333333 0.73350400 1.0
O O3 1 0.66666667 0.33333333 0.47572800 1.0
O O4 1 0.33333333 0.66666667 0.52427200 1.0
O O5 1 0.81573100 0.15336400 0.82014700 1.0
O O6 1 0.15336400 0.33763300 0.17985300 1.0
O O7 1 0.66236700 0.81573100 0.17985300 1.0
O O8 1 0.18426900 0.84663600 0.17985300 1.0
O O9 1 0.84663600 0.66236700 0.82014700 1.0
O O10 1 0.33763300 0.18426900 0.82014700 1.0
| [
[
0,
0,
0
],
[
2.905742997864981,
1.6776316653148282,
4.931718545024001
],
[
-8.546591953460346e-16,
3.355263330629657,
1.7917874549759998
],
[
-8.546591953460346e-16,
3.355263330629657,
3.5249459376320007
],
[
2.905742997864981,
1.677631665314... | [
[
5.811485995729962,
0,
1.6462599980972299e-15
],
[
-2.9057429978649827,
5.032894995944486,
3.5585091212706555e-16
],
[
0,
0,
6.723506
]
] | [
30,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.101831 | 4.0065 | 0 | 147 | 147 | [
"Zn",
"Re",
"O"
] |
mp-1178946 | mp-1178946 | TmWC2 | # generated using pymatgen
data_TmWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33436800
_cell_length_b 5.68151800
_cell_length_c 10.74999700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmWC2
_chemical_formula_sum 'Tm4 W4 C8'
_cell_volume 203.65086513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.58525300 0.36291100 1
Tm Tm1 1 0.25000000 0.08525300 0.13708900 1
Tm Tm2 1 0.75000000 0.41474700 0.63708900 1
Tm Tm3 1 0.75000000 0.91474700 0.86291100 1
W W4 1 0.25000000 0.90150500 0.61008700 1
W W5 1 0.25000000 0.40150500 0.88991300 1
W W6 1 0.75000000 0.09849500 0.38991300 1
W W7 1 0.75000000 0.59849500 0.11008700 1
C C8 1 0.25000000 0.65974500 0.74721700 1
C C9 1 0.25000000 0.15974500 0.75278300 1
C C10 1 0.75000000 0.34025500 0.25278300 1
C C11 1 0.75000000 0.84025500 0.24721700 1
C C12 1 0.25000000 0.22889900 0.48759400 1
C C13 1 0.25000000 0.72889900 0.01240600 1
C C14 1 0.75000000 0.77110100 0.51240600 1
C C15 1 0.75000000 0.27110100 0.98759400 1
| # generated using pymatgen
data_TmWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33436800
_cell_length_b 5.68151800
_cell_length_c 10.74999700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmWC2
_chemical_formula_sum 'Tm4 W4 C8'
_cell_volume 203.65086513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.08525300 0.86291100 1.0
Tm Tm1 1 0.25000000 0.58525300 0.63708900 1.0
Tm Tm2 1 0.75000000 0.91474700 0.13708900 1.0
Tm Tm3 1 0.75000000 0.41474700 0.36291100 1.0
W W4 1 0.25000000 0.40150500 0.11008700 1.0
W W5 1 0.25000000 0.90150500 0.38991300 1.0
W W6 1 0.75000000 0.59849500 0.88991300 1.0
W W7 1 0.75000000 0.09849500 0.61008700 1.0
C C8 1 0.25000000 0.15974500 0.24721700 1.0
C C9 1 0.25000000 0.65974500 0.25278300 1.0
C C10 1 0.75000000 0.84025500 0.75278300 1.0
C C11 1 0.75000000 0.34025500 0.74721700 1.0
C C12 1 0.25000000 0.72889900 0.98759400 1.0
C C13 1 0.25000000 0.22889900 0.51240600 1.0
C C14 1 0.75000000 0.27110100 0.01240600 1.0
C C15 1 0.75000000 0.77110100 0.48759400 1.0
| [
[
0.8335919999999998,
3.325125454054,
3.9012921612670004
],
[
0.833592,
0.4843664540539999,
1.473706338733
],
[
2.500776,
2.3563925459459996,
6.848704838733001
],
[
2.5007759999999997,
5.197151545945999,
9.276290661267002
],
[
0.8335919999999997,
... | [
[
3.334368,
0,
2.041711549189681e-16
],
[
-3.4789264164990356e-16,
5.681518,
3.4789264164990356e-16
],
[
0,
0,
10.749997
]
] | [
69,
69,
69,
69,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.321164 | 0 | 0 | 62 | 62 | [
"C",
"Tm",
"W"
] |
mp-776167 | mp-776167 | CeAlO3 | # generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35205400
_cell_length_b 5.35388700
_cell_length_c 7.64016500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce4 Al4 O12'
_cell_volume 218.92352139
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.01656900 0.99444000 0.75000000 1
Ce Ce1 1 0.51656900 0.50556000 0.75000000 1
Ce Ce2 1 0.48343100 0.49444000 0.25000000 1
Ce Ce3 1 0.98343100 0.00556000 0.25000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.00000000 0.50000000 1
Al Al6 1 0.00000000 0.50000000 0.00000000 1
Al Al7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.50397300 0.95204400 0.25000000 1
O O9 1 0.77452300 0.77378100 0.52452400 1
O O10 1 0.77452300 0.77378100 0.97547600 1
O O11 1 0.27452300 0.72621900 0.97547600 1
O O12 1 0.27452300 0.72621900 0.52452400 1
O O13 1 0.00397300 0.54795600 0.25000000 1
O O14 1 0.99602700 0.45204400 0.75000000 1
O O15 1 0.72547700 0.27378100 0.02452400 1
O O16 1 0.72547700 0.27378100 0.47547600 1
O O17 1 0.22547700 0.22621900 0.02452400 1
O O18 1 0.22547700 0.22621900 0.47547600 1
O O19 1 0.49602700 0.04795600 0.75000000 1
| # generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35205400
_cell_length_b 5.35388700
_cell_length_c 7.64016500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce4 Al4 O12'
_cell_volume 218.92352139
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.01656900 0.99444000 0.25000000 1.0
Ce Ce1 1 0.51656900 0.50556000 0.25000000 1.0
Ce Ce2 1 0.48343100 0.49444000 0.75000000 1.0
Ce Ce3 1 0.98343100 0.00556000 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50397300 0.95204400 0.75000000 1.0
O O9 1 0.77452300 0.77378100 0.47547600 1.0
O O10 1 0.77452300 0.77378100 0.02452400 1.0
O O11 1 0.27452300 0.72621900 0.02452400 1.0
O O12 1 0.27452300 0.72621900 0.47547600 1.0
O O13 1 0.00397300 0.54795600 0.75000000 1.0
O O14 1 0.99602700 0.45204400 0.25000000 1.0
O O15 1 0.72547700 0.27378100 0.97547600 1.0
O O16 1 0.72547700 0.27378100 0.52452400 1.0
O O17 1 0.22547700 0.22621900 0.97547600 1.0
O O18 1 0.22547700 0.22621900 0.52452400 1.0
O O19 1 0.49602700 0.04795600 0.25000000 1.0
| [
[
0.08867818272599969,
5.324119388280001,
5.73012375
],
[
2.764705182726,
2.7067111117200002,
5.73012375
],
[
2.587348817274,
2.64717588828,
1.9100412500000001
],
[
5.263375817274,
0.02976761172,
1.9100412500000001
],
[
2.676027,
0,
1.63859... | [
[
5.352054,
0,
3.277187899981894e-16
],
[
-3.278310288773313e-16,
5.353887,
3.278310288773313e-16
],
[
0,
0,
7.640165
]
] | [
58,
58,
58,
58,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.618035 | 0 | 0.003075 | 62 | 62 | [
"Al",
"Ce",
"O"
] |
mp-1217276 | mp-1217276 | Th2Si3Os | # generated using pymatgen
data_Th2Si3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79467642
_cell_length_b 7.79467642
_cell_length_c 7.79467642
_cell_angle_alpha 149.48129067
_cell_angle_beta 148.71075947
_cell_angle_gamma 44.27316554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Os
_chemical_formula_sum 'Th2 Si3 Os1'
_cell_volume 124.53747256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74760800 0.24760800 0.50000000 1
Th Th1 1 0.00235700 0.00235700 0.00000000 1
Si Si2 1 0.58268400 0.58268400 0.00000000 1
Si Si3 1 0.33189300 0.83189300 0.50000000 1
Si Si4 1 0.41809600 0.41809600 0.00000000 1
Os Os5 1 0.16736100 0.66736100 0.50000000 1
| # generated using pymatgen
data_Th2Si3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10294200
_cell_length_b 4.20397800
_cell_length_c 14.44023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Os
_chemical_formula_sum 'Th4 Si6 Os2'
_cell_volume 249.07494496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25239200 1.0
Th Th1 1 0.50000000 0.50000000 0.49764300 1.0
Th Th2 1 0.00000000 0.50000000 0.75239200 1.0
Th Th3 1 0.00000000 0.00000000 0.99764300 1.0
Si Si4 1 0.00000000 0.00000000 0.41731600 1.0
Si Si5 1 0.00000000 0.50000000 0.16810700 1.0
Si Si6 1 0.50000000 0.50000000 0.08190400 1.0
Si Si7 1 0.50000000 0.50000000 0.91731600 1.0
Si Si8 1 0.50000000 0.00000000 0.66810700 1.0
Si Si9 1 0.00000000 0.00000000 0.58190400 1.0
Os Os10 1 0.00000000 0.50000000 0.33263900 1.0
Os Os11 1 0.50000000 0.00000000 0.83263900 1.0
| [
[
2.90012678691874,
1.0187553742431732,
2.8360255939526993
],
[
3.640412313047573,
4.026887412541133,
5.549615517392837
],
[
1.5227915244549015,
1.6844548074331362,
5.581943174206635
],
[
0.4587860644198434,
2.696747903338789,
1.681725762394319
],
[
... | [
[
3.958290177081922,
0,
-1.079848100041196
],
[
-0.3092771403066691,
4.03640121019356,
-1.1336859977906772
],
[
0,
0,
7.794676420000001
]
] | [
90,
90,
14,
14,
14,
76
] | [
1,
1,
1
] | -0.67734 | 0 | 0.009297 | 44 | 44 | [
"Os",
"Si",
"Th"
] |
mp-1208604 | mp-1208604 | SrTi4(CuO4)3 | # generated using pymatgen
data_SrTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49501559
_cell_length_b 6.49501559
_cell_length_c 6.49501559
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTi4(CuO4)3
_chemical_formula_sum 'Sr1 Ti4 Cu3 O12'
_cell_volume 210.92045671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.82062600 0.69502000 0.51564600 1
O O9 1 0.17937400 0.30498000 0.48435400 1
O O10 1 0.17937400 0.69502000 0.87439500 1
O O11 1 0.82062600 0.30498000 0.12560500 1
O O12 1 0.69502000 0.51564600 0.82062600 1
O O13 1 0.30498000 0.48435400 0.17937400 1
O O14 1 0.69502000 0.87439500 0.17937400 1
O O15 1 0.30498000 0.12560500 0.82062600 1
O O16 1 0.51564600 0.82062600 0.69502000 1
O O17 1 0.48435400 0.17937400 0.30498000 1
O O18 1 0.12560500 0.82062600 0.30498000 1
O O19 1 0.87439500 0.17937400 0.69502000 1
| # generated using pymatgen
data_SrTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49979800
_cell_length_b 7.49979800
_cell_length_c 7.49979800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTi4(CuO4)3
_chemical_formula_sum 'Sr2 Ti8 Cu6 O24'
_cell_volume 421.84091324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti3 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti4 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti6 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti8 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.32062600 0.50000000 0.19502000 1.0
O O17 1 0.17937400 0.00000000 0.30498000 1.0
O O18 1 0.17937400 0.00000000 0.69502000 1.0
O O19 1 0.32062600 0.50000000 0.80498000 1.0
O O20 1 0.50000000 0.19502000 0.32062600 1.0
O O21 1 0.00000000 0.30498000 0.17937400 1.0
O O22 1 0.00000000 0.69502000 0.17937400 1.0
O O23 1 0.50000000 0.80498000 0.32062600 1.0
O O24 1 0.19502000 0.32062600 0.50000000 1.0
O O25 1 0.30498000 0.17937400 0.00000000 1.0
O O26 1 0.80498000 0.32062600 0.50000000 1.0
O O27 1 0.69502000 0.17937400 0.00000000 1.0
O O28 1 0.82062600 0.00000000 0.69502000 1.0
O O29 1 0.67937400 0.50000000 0.80498000 1.0
O O30 1 0.67937400 0.50000000 0.19502000 1.0
O O31 1 0.82062600 0.00000000 0.30498000 1.0
O O32 1 0.00000000 0.69502000 0.82062600 1.0
O O33 1 0.50000000 0.80498000 0.67937400 1.0
O O34 1 0.50000000 0.19502000 0.67937400 1.0
O O35 1 0.00000000 0.30498000 0.82062600 1.0
O O36 1 0.69502000 0.82062600 0.00000000 1.0
O O37 1 0.80498000 0.67937400 0.50000000 1.0
O O38 1 0.30498000 0.82062600 0.00000000 1.0
O O39 1 0.19502000 0.67937400 0.50000000 1.0
| [
[
0,
0,
0
],
[
-4.440892098500626e-16,
5.303158022160324,
3.247507795
],
[
3.0617797123281347,
5.303158022160324,
-1.0825025988132824
],
[
4.5926695684922025,
2.6515790110801616,
-3.247507795719922
],
[
1.5308898561640674,
2.651579011080162,
... | [
[
6.12355942465627,
0,
-2.165005197626563
],
[
-3.0617797123281356,
5.303158022160324,
-2.1650051961867187
],
[
0,
0,
6.49501559
]
] | [
38,
22,
22,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.691335 | 0 | 0.055299 | 204 | 204 | [
"Cu",
"O",
"Sr",
"Ti"
] |
mp-1038814 | mp-1038814 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50562600
_cell_length_b 3.50562600
_cell_length_c 3.50562600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg1 Cd1'
_cell_volume 43.08208802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50562600
_cell_length_b 3.50562600
_cell_length_c 3.50562600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg1 Cd1'
_cell_volume 43.08208802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.752813,
1.752813,
1.7528130000000002
],
[
0,
0,
0
]
] | [
[
3.505626,
0,
2.1465768299538697e-16
],
[
-2.1465768299538697e-16,
3.505626,
2.1465768299538697e-16
],
[
0,
0,
3.505626
]
] | [
12,
48
] | [
1,
1,
1
] | -0.085168 | 0 | 0.013762 | 221 | 221 | [
"Mg",
"Cd"
] |
mp-1095016 | mp-1095016 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26424182
_cell_length_b 6.26424182
_cell_length_c 6.26424182
_cell_angle_alpha 143.81157171
_cell_angle_beta 143.81157171
_cell_angle_gamma 52.10915170
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca1 Mg2'
_cell_volume 85.20634269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.81697200 0.81697200 0.00000000 1
Mg Mg2 1 0.18302800 0.18302800 0.00000000 1
| # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89110200
_cell_length_b 3.89110200
_cell_length_c 11.25528999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 170.41268502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.68302800 1.0
Mg Mg3 1 0.00000000 0.00000000 0.81697200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.18302800 1.0
Mg Mg5 1 0.50000000 0.50000000 0.31697200 1.0
| [
[
1.651906021214534,
1.8387689320852625,
-1.2085001817033785
],
[
2.69912193192736,
3.004445463967122,
1.996556895444935
],
[
0.6046901105017076,
0.6730924002034028,
1.8506845611483078
]
] | [
[
3.6986757175241585,
0,
-1.2085001818925911
],
[
-0.39486367509508985,
3.677537864170524,
-1.2085001815141658
],
[
0,
0,
6.26424182
]
] | [
20,
12,
12
] | [
1,
1,
1
] | -0.055502 | 0 | 0.05058 | 139 | 139 | [
"Ca",
"Mg"
] |
mp-2013 | mp-2013 | HoTl3 | # generated using pymatgen
data_HoTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77154600
_cell_length_b 4.77154600
_cell_length_c 4.77154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTl3
_chemical_formula_sum 'Ho1 Tl3'
_cell_volume 108.63689516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_HoTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77154600
_cell_length_b 4.77154600
_cell_length_c 4.77154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTl3
_chemical_formula_sum 'Ho1 Tl3'
_cell_volume 108.63689516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.460864633971089e-16,
2.385773,
2.385773
],
[
2.385773,
2.385773,
2.921729267942178e-16
],
[
2.385773,
0,
2.385773
]
] | [
[
4.771546,
0,
2.921729267942178e-16
],
[
-2.921729267942178e-16,
4.771546,
2.921729267942178e-16
],
[
0,
0,
4.771546
]
] | [
67,
81,
81,
81
] | [
1,
1,
1
] | -0.215986 | 0 | 0 | 221 | 221 | [
"Ho",
"Tl"
] |
mp-643263 | mp-643263 | Na3VH6O7 | # generated using pymatgen
data_Na3VH6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58858274
_cell_length_b 5.58858274
_cell_length_c 5.58858233
_cell_angle_alpha 100.00373742
_cell_angle_beta 100.00373742
_cell_angle_gamma 100.00374030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VH6O7
_chemical_formula_sum 'Na3 V1 H6 O7'
_cell_volume 165.49389929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42857700 0.62431500 0.17735200 1
Na Na1 1 0.17735200 0.42857700 0.62431500 1
Na Na2 1 0.62431500 0.17735200 0.42857700 1
V V3 1 0.99738400 0.99738400 0.99738400 1
H H4 1 0.51113800 0.88362500 0.75089200 1
H H5 1 0.75089200 0.51113800 0.88362500 1
H H6 1 0.88362500 0.75089200 0.51113800 1
H H7 1 0.25611600 0.92346100 0.60775300 1
H H8 1 0.60775300 0.25611600 0.92346100 1
H H9 1 0.92346100 0.60775300 0.25611600 1
O O10 1 0.21827300 0.21827300 0.21827300 1
O O11 1 0.69370900 0.99978600 0.04377600 1
O O12 1 0.04377600 0.69370900 0.99978600 1
O O13 1 0.99978600 0.04377600 0.69370900 1
O O14 1 0.39704200 0.83951200 0.58220900 1
O O15 1 0.58220900 0.39704200 0.83951200 1
O O16 1 0.83951200 0.58220900 0.39704200 1
| # generated using pymatgen
data_Na3VH6O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56243976
_cell_length_b 8.56243976
_cell_length_c 7.81947440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VH6O7
_chemical_formula_sum 'Na9 V3 H18 O21'
_cell_volume 496.48170790
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.01849567 0.23272933 0.41008133 1.0
Na Na1 1 0.76727067 0.78576633 0.41008133 1.0
Na Na2 1 0.21423367 0.98150433 0.41008133 1.0
Na Na3 1 0.68516233 0.56606267 0.74341467 1.0
Na Na4 1 0.43393733 0.11909967 0.74341467 1.0
Na Na5 1 0.88090033 0.31483767 0.74341467 1.0
Na Na6 1 0.35182900 0.89939600 0.07674800 1.0
Na Na7 1 0.10060400 0.45243300 0.07674800 1.0
Na Na8 1 0.54756700 0.64817100 0.07674800 1.0
V V9 1 0.00000000 0.00000000 0.99738400 1.0
V V10 1 0.66666667 0.33333333 0.33071733 1.0
V V11 1 0.33333333 0.66666667 0.66405067 1.0
H H12 1 0.79591967 0.96432633 0.71521833 1.0
H H13 1 0.03567367 0.83159333 0.71521833 1.0
H H14 1 0.16840667 0.20408033 0.71521833 1.0
H H15 1 0.66033933 0.98802367 0.59577667 1.0
H H16 1 0.01197633 0.67231567 0.59577667 1.0
H H17 1 0.32768433 0.33966067 0.59577667 1.0
H H18 1 0.46258633 0.29765967 0.04855167 1.0
H H19 1 0.70234033 0.16492667 0.04855167 1.0
H H20 1 0.83507333 0.53741367 0.04855167 1.0
H H21 1 0.32700600 0.32135700 0.92911000 1.0
H H22 1 0.67864300 0.00564900 0.92911000 1.0
H H23 1 0.99435100 0.67299400 0.92911000 1.0
H H24 1 0.12925300 0.63099300 0.38188500 1.0
H H25 1 0.36900700 0.49826000 0.38188500 1.0
H H26 1 0.50174000 0.87074700 0.38188500 1.0
H H27 1 0.99367267 0.65469033 0.26244333 1.0
H H28 1 0.34530967 0.33898233 0.26244333 1.0
H H29 1 0.66101767 0.00632733 0.26244333 1.0
O O30 1 0.00000000 0.00000000 0.21827300 1.0
O O31 1 0.11461867 0.53531433 0.57909033 1.0
O O32 1 0.46468567 0.57930433 0.57909033 1.0
O O33 1 0.42069567 0.88538133 0.57909033 1.0
O O34 1 0.79078767 0.02404533 0.60625433 1.0
O O35 1 0.97595467 0.76674233 0.60625433 1.0
O O36 1 0.23325767 0.20921233 0.60625433 1.0
O O37 1 0.66666667 0.33333333 0.55160633 1.0
O O38 1 0.78128533 0.86864767 0.91242367 1.0
O O39 1 0.13135233 0.91263767 0.91242367 1.0
O O40 1 0.08736233 0.21871467 0.91242367 1.0
O O41 1 0.45745433 0.35737867 0.93958767 1.0
O O42 1 0.64262133 0.10007567 0.93958767 1.0
O O43 1 0.89992433 0.54254567 0.93958767 1.0
O O44 1 0.33333333 0.66666667 0.88493967 1.0
O O45 1 0.44795200 0.20198100 0.24575700 1.0
O O46 1 0.79801900 0.24597100 0.24575700 1.0
O O47 1 0.75402900 0.55204800 0.24575700 1.0
O O48 1 0.12412100 0.69071200 0.27292100 1.0
O O49 1 0.30928800 0.43340900 0.27292100 1.0
O O50 1 0.56659100 0.87587900 0.27292100 1.0
| [
[
1.406467558002766,
3.0746090759901437,
3.677977745767268
],
[
2.193057354917575,
4.426354919464458,
0.746173764393776
],
[
4.092856851572482,
2.0214176025699997,
2.0300953590360282
],
[
0.011370646968233391,
0.014075697587934099,
0.009540473268528617
]... | [
[
5.50361629644567,
0,
-0.9708062130639491
],
[
-1.15703870920041,
5.380618344011605,
-0.9708062130639512
],
[
0,
0,
5.58858233
]
] | [
11,
11,
11,
23,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.747349 | 4.0436 | 0.011064 | 146 | 146 | [
"H",
"Na",
"O",
"V"
] |
mp-1184365 | mp-1184365 | EuAu3 | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01185124
_cell_length_b 5.01185124
_cell_length_c 5.01185124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu3
_chemical_formula_sum 'Eu1 Au3'
_cell_volume 89.01834560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.25000000 0.25000000 0.25000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08782800
_cell_length_b 7.08782800
_cell_length_c 7.08782800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAu3
_chemical_formula_sum 'Eu4 Au12'
_cell_volume 356.07338182
_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 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
Au Au4 1 0.75000000 0.25000000 0.75000000 1.0
Au Au5 1 0.75000000 0.25000000 0.25000000 1.0
Au Au6 1 0.00000000 0.50000000 0.00000000 1.0
Au Au7 1 0.75000000 0.75000000 0.25000000 1.0
Au Au8 1 0.75000000 0.75000000 0.75000000 1.0
Au Au9 1 0.00000000 0.00000000 0.50000000 1.0
Au Au10 1 0.25000000 0.25000000 0.25000000 1.0
Au Au11 1 0.25000000 0.25000000 0.75000000 1.0
Au Au12 1 0.50000000 0.50000000 0.50000000 1.0
Au Au13 1 0.25000000 0.75000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.34039049382854,
3.0691195511837894,
7.5177768600000014
],
[
1.44679683127618,
1.0230398503945963,
2.5059256200000006
],
[
2.89359366255236,
2.0460797007891935,
5.011851240000001
]
] | [
[
4.340390493828541,
0,
2.50592562
],
[
1.4467968312761792,
4.092159401578385,
2.5059256200000006
],
[
0,
0,
5.01185124
]
] | [
63,
79,
79,
79
] | [
1,
1,
1
] | -0.525903 | 0 | 0.059974 | 225 | 225 | [
"Au",
"Eu"
] |
mp-1112964 | mp-1112964 | Cs3TbCl6 | # generated using pymatgen
data_Cs3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40330649
_cell_length_b 8.40330649
_cell_length_c 8.40330649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TbCl6
_chemical_formula_sum 'Cs3 Tb1 Cl6'
_cell_volume 419.60012837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77666500 0.22333500 0.22333500 1
Cl Cl5 1 0.22333500 0.22333500 0.77666500 1
Cl Cl6 1 0.22333500 0.77666500 0.77666500 1
Cl Cl7 1 0.22333500 0.77666500 0.22333500 1
Cl Cl8 1 0.77666500 0.22333500 0.77666500 1
Cl Cl9 1 0.77666500 0.77666500 0.22333500 1
| # generated using pymatgen
data_Cs3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.88407001
_cell_length_b 11.88407001
_cell_length_c 11.88407001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TbCl6
_chemical_formula_sum 'Cs12 Tb4 Cl24'
_cell_volume 1678.40051640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
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 0.22333500 0.00000000 1.0
Cl Cl17 1 0.72333500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77666500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72333500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27666500 1.0
Cl Cl21 1 0.77666500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72333500 0.50000000 1.0
Cl Cl23 1 0.72333500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27666500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22333500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77666500 1.0
Cl Cl27 1 0.77666500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22333500 0.50000000 1.0
Cl Cl29 1 0.22333500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77666500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22333500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77666500 1.0
Cl Cl33 1 0.27666500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72333500 0.00000000 1.0
Cl Cl35 1 0.22333500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27666500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72333500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27666500 1.0
Cl Cl39 1 0.27666500 0.50000000 0.00000000 1.0
| [
[
2.4258256320422156,
1.7153177543931952,
4.201653245000002
],
[
7.277476896126645,
5.145953263179579,
12.604959735
],
[
4.851651264084429,
3.430635508786385,
8.40330649
],
[
0,
0,
0
],
[
3.5093691671065104,
5.328909054863156,
6.07840569994... | [
[
7.277476896126645,
0,
4.201653244999999
],
[
2.425825632042214,
6.861271017572772,
4.201653244999999
],
[
0,
0,
8.40330649
]
] | [
55,
55,
55,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.483409 | 4.7709 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Tb"
] |
mp-570813 | mp-570813 | Li2UI6 | # generated using pymatgen
data_Li2UI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45959408
_cell_length_b 7.45959408
_cell_length_c 14.56155100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UI6
_chemical_formula_sum 'Li4 U2 I12'
_cell_volume 701.72775712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.25000000 1
Li Li1 1 0.33333300 0.66666700 0.75000000 1
Li Li2 1 0.00000000 0.00000000 0.25000000 1
Li Li3 1 0.00000000 0.00000000 0.75000000 1
U U4 1 0.66666700 0.33333300 0.75000000 1
U U5 1 0.33333300 0.66666700 0.25000000 1
I I6 1 0.33318400 0.99703300 0.13055400 1
I I7 1 0.99703300 0.33318400 0.63055400 1
I I8 1 0.66681600 0.66384900 0.63055400 1
I I9 1 0.66681600 0.00296700 0.86944600 1
I I10 1 0.33318400 0.33615100 0.36944600 1
I I11 1 0.00296700 0.66681600 0.36944600 1
I I12 1 0.33615100 0.33318400 0.86944600 1
I I13 1 0.66384900 0.66681600 0.13055400 1
I I14 1 0.99703300 0.66384900 0.86944600 1
I I15 1 0.00296700 0.33615100 0.13055400 1
I I16 1 0.66384900 0.99703300 0.36944600 1
I I17 1 0.33615100 0.00296700 0.63055400 1
| # generated using pymatgen
data_Li2UI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45959408
_cell_length_b 7.45959408
_cell_length_c 14.56155100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UI6
_chemical_formula_sum 'Li4 U2 I12'
_cell_volume 701.72776196
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.25000000 1.0
Li Li1 1 0.33333333 0.66666667 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.75000000 1.0
U U4 1 0.66666667 0.33333333 0.75000000 1.0
U U5 1 0.33333333 0.66666667 0.25000000 1.0
I I6 1 0.33318400 0.99703300 0.13055400 1.0
I I7 1 0.99703300 0.33318400 0.63055400 1.0
I I8 1 0.66681600 0.66384900 0.63055400 1.0
I I9 1 0.66681600 0.00296700 0.86944600 1.0
I I10 1 0.33318400 0.33615100 0.36944600 1.0
I I11 1 0.00296700 0.66681600 0.36944600 1.0
I I12 1 0.33615100 0.33318400 0.86944600 1.0
I I13 1 0.66384900 0.66681600 0.13055400 1.0
I I14 1 0.99703300 0.66384900 0.86944600 1.0
I I15 1 0.00296700 0.33615100 0.13055400 1.0
I I16 1 0.66384900 0.99703300 0.36944600 1.0
I I17 1 0.33615100 0.00296700 0.63055400 1.0
| [
[
2.328477706856532e-15,
4.306798665756676,
10.921163250000001
],
[
3.729796999409379,
2.153399332878338,
3.6403877500000017
],
[
0,
0,
10.92116325
],
[
0,
0,
3.6403877500000017
],
[
2.328477706856532e-15,
4.306798665756676,
3.6403877500000... | [
[
7.459593998818756,
0,
2.1131309980484547e-15
],
[
-3.729796999409377,
6.4601979986350155,
4.567684006505273e-16
],
[
0,
0,
14.561551
]
] | [
3,
3,
3,
3,
92,
92,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.274765 | 0 | 0 | 163 | 163 | [
"I",
"Li",
"U"
] |
mp-1178141 | mp-1178141 | KDyO2 | # generated using pymatgen
data_KDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58083667
_cell_length_b 6.58083667
_cell_length_c 6.58083664
_cell_angle_alpha 30.67597754
_cell_angle_beta 30.67597754
_cell_angle_gamma 30.67598292
_symmetry_Int_Tables_number 1
_chemical_formula_structural KDyO2
_chemical_formula_sum 'K1 Dy1 O2'
_cell_volume 65.77500328
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.22842700 0.22842700 0.22842700 1
O O3 1 0.77157300 0.77157300 0.77157300 1
| # generated using pymatgen
data_KDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48142770
_cell_length_b 3.48142770
_cell_length_c 18.79908737
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KDyO2
_chemical_formula_sum 'K3 Dy3 O6'
_cell_volume 197.32502125
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Dy Dy3 1 0.33333333 0.66666667 0.16666667 1.0
Dy Dy4 1 1.00000000 1.00000000 0.50000000 1.0
Dy Dy5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.22842700 1.0
O O7 1 0.66666667 0.33333333 0.10490633 1.0
O O8 1 0.66666667 0.33333333 0.56176033 1.0
O O9 1 0.33333333 0.66666667 0.43823967 1.0
O O10 1 0.33333333 0.66666667 0.89509367 1.0
O O11 1 0.00000000 0.00000000 0.77157300 1.0
| [
[
0,
0,
0
],
[
2.4549245482909106,
1.4884807428677753,
4.211299431095101
],
[
1.1215420995848957,
0.6800183813021148,
2.491822545632401
],
[
3.788306996996926,
2.2969431044334367,
5.930776316557803
]
] | [
[
3.3574267956331605,
0,
0.920881111095101
],
[
1.552422300948661,
2.976961485735551,
0.9208811110951011
],
[
0,
0,
6.58083664
]
] | [
19,
66,
8,
8
] | [
1,
1,
1
] | -3.111551 | 3.9736 | 0 | 166 | 166 | [
"Dy",
"K",
"O"
] |
mp-770855 | mp-770855 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49646519
_cell_length_b 5.49646519
_cell_length_c 8.83802963
_cell_angle_alpha 74.52920463
_cell_angle_beta 74.52920463
_cell_angle_gamma 55.66953971
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.22310181
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.77834100 0.02677400 0.69989200 1
V V1 1 0.97322600 0.22165900 0.30010800 1
V V2 1 0.02140600 0.28244400 0.94985600 1
V V3 1 0.71755600 0.97859400 0.05014400 1
Cr Cr4 1 0.27034700 0.52504400 0.19954900 1
Cr Cr5 1 0.47495600 0.72965300 0.80045100 1
Cr Cr6 1 0.52610300 0.77164800 0.45042800 1
Cr Cr7 1 0.22835200 0.47389700 0.54957200 1
O O8 1 0.52395100 0.47311500 0.34868300 1
O O9 1 0.02866400 0.97734500 0.84784900 1
O O10 1 0.56488700 0.43511300 0.00000000 1
O O11 1 0.92985000 0.57207900 0.75017400 1
O O12 1 0.47599300 0.02510700 0.59780200 1
O O13 1 0.97283700 0.52569300 0.09920100 1
O O14 1 0.02265500 0.97133600 0.15215100 1
O O15 1 0.52688500 0.47604900 0.65131700 1
O O16 1 0.07757600 0.92242400 0.50000000 1
O O17 1 0.42792100 0.07015000 0.24982600 1
O O18 1 0.97489300 0.52400700 0.40219800 1
O O19 1 0.47430700 0.02716300 0.90079900 1
| # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72102400
_cell_length_b 5.13285600
_cell_length_c 8.83802963
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.55664699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V8 Cr8 O24'
_cell_volume 420.44620355
_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 0.90255750 0.12421650 0.30010800 1.0
V V1 1 0.59744250 0.62421650 0.69989200 1.0
V V2 1 0.65192500 0.63051900 0.05014400 1.0
V V3 1 0.84807500 0.13051900 0.94985600 1.0
V V4 1 0.40255750 0.62421650 0.30010800 1.0
V V5 1 0.09744250 0.12421650 0.69989200 1.0
V V6 1 0.15192500 0.13051900 0.05014400 1.0
V V7 1 0.34807500 0.63051900 0.94985600 1.0
Cr Cr8 1 0.89769550 0.62734850 0.80045100 1.0
Cr Cr9 1 0.60230450 0.12734850 0.19954900 1.0
Cr Cr10 1 0.64887550 0.12277250 0.54957200 1.0
Cr Cr11 1 0.85112450 0.62277250 0.45042800 1.0
Cr Cr12 1 0.39769550 0.12734850 0.80045100 1.0
Cr Cr13 1 0.10230450 0.62734850 0.19954900 1.0
Cr Cr14 1 0.14887550 0.62277250 0.54957200 1.0
Cr Cr15 1 0.35112450 0.12277250 0.45042800 1.0
O O16 1 0.99853300 0.47458200 0.65131700 1.0
O O17 1 0.50300450 0.47434050 0.15215100 1.0
O O18 1 0.00000000 0.43511300 0.00000000 1.0
O O19 1 0.75096450 0.82111450 0.24982600 1.0
O O20 1 0.75055000 0.27455700 0.40219800 1.0
O O21 1 0.74926500 0.77642800 0.90079900 1.0
O O22 1 0.99699550 0.97434050 0.84784900 1.0
O O23 1 0.50146700 0.97458200 0.34868300 1.0
O O24 1 0.00000000 0.92242400 0.50000000 1.0
O O25 1 0.74903550 0.32111450 0.75017400 1.0
O O26 1 0.74945000 0.77455700 0.59780200 1.0
O O27 1 0.75073500 0.27642800 0.09920100 1.0
O O28 1 0.49853300 0.97458200 0.65131700 1.0
O O29 1 0.00300450 0.97434050 0.15215100 1.0
O O30 1 0.50000000 0.93511300 0.00000000 1.0
O O31 1 0.25096450 0.32111450 0.24982600 1.0
O O32 1 0.25055000 0.77455700 0.40219800 1.0
O O33 1 0.24926500 0.27642800 0.90079900 1.0
O O34 1 0.49699550 0.47434050 0.84784900 1.0
O O35 1 0.00146700 0.47458200 0.34868300 1.0
O O36 1 0.50000000 0.42242400 0.50000000 1.0
O O37 1 0.24903550 0.82111450 0.75017400 1.0
O O38 1 0.24945000 0.27455700 0.59780200 1.0
O O39 1 0.25073500 0.77642800 0.09920100 1.0
| [
[
0.6375854073899677,
0.9031176279029623,
5.899932376654667
],
[
-1.9288425928755717,
3.730987756826298,
1.4719307595397906
],
[
3.236363232598851,
3.226032463579275,
7.374183667570551
],
[
0.6699352323333138,
1.4080729211499856,
-0.0023205313760941686
]... | [
[
5.132856000531075,
0,
3.142967835767333e-16
],
[
-2.56642800026554,
4.634105384729261,
-1.4661664938055432
],
[
0,
0,
8.83802963
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.439021 | 1.4293 | 0.011546 | 5 | 5 | [
"Cr",
"O",
"V"
] |
mp-772478 | mp-772478 | Li4Co3TeO8 | # generated using pymatgen
data_Li4Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01455815
_cell_length_b 6.01455815
_cell_length_c 6.01455822
_cell_angle_alpha 60.95335194
_cell_angle_beta 60.95335194
_cell_angle_gamma 60.95334922
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3TeO8
_chemical_formula_sum 'Li4 Co3 Te1 O8'
_cell_volume 157.15436036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Te Te7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.26094800 0.26094800 0.26094800 1
O O9 1 0.76925700 0.76925700 0.22665300 1
O O10 1 0.22665300 0.76925700 0.76925700 1
O O11 1 0.73905200 0.73905200 0.73905200 1
O O12 1 0.76925700 0.22665300 0.76925700 1
O O13 1 0.23074300 0.23074300 0.77334700 1
O O14 1 0.77334700 0.23074300 0.23074300 1
O O15 1 0.23074300 0.77334700 0.23074300 1
| # generated using pymatgen
data_Li4Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10101814
_cell_length_b 6.10101814
_cell_length_c 14.62555714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3TeO8
_chemical_formula_sum 'Li12 Co9 Te3 O24'
_cell_volume 471.46307283
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.33333333 0.16666667 0.16666667 1.0
Li Li3 1 0.83333333 0.16666667 0.16666667 1.0
Li Li4 1 1.00000000 1.00000000 0.50000000 1.0
Li Li5 1 0.83333333 0.66666667 0.16666667 1.0
Li Li6 1 0.00000000 0.50000000 0.50000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.66666667 0.33333333 0.83333333 1.0
Li Li9 1 0.50000000 0.00000000 0.50000000 1.0
Li Li10 1 0.66666667 0.83333333 0.83333333 1.0
Li Li11 1 0.16666667 0.83333333 0.83333333 1.0
Co Co12 1 0.16666667 0.33333333 0.33333333 1.0
Co Co13 1 0.00000000 0.50000000 0.00000000 1.0
Co Co14 1 0.50000000 0.50000000 0.00000000 1.0
Co Co15 1 0.83333333 0.66666667 0.66666667 1.0
Co Co16 1 0.66666667 0.83333333 0.33333333 1.0
Co Co17 1 0.16666667 0.83333333 0.33333333 1.0
Co Co18 1 0.50000000 0.00000000 0.00000000 1.0
Co Co19 1 0.33333333 0.16666667 0.66666667 1.0
Co Co20 1 0.83333333 0.16666667 0.66666667 1.0
Te Te21 1 0.00000000 0.00000000 0.00000000 1.0
Te Te22 1 0.66666667 0.33333333 0.33333333 1.0
Te Te23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.33333333 0.66666667 0.92761467 1.0
O O25 1 0.51420133 0.02840267 0.25505567 1.0
O O26 1 0.97159733 0.48579867 0.25505567 1.0
O O27 1 0.33333333 0.66666667 0.40571867 1.0
O O28 1 0.51420133 0.48579867 0.25505567 1.0
O O29 1 0.15246533 0.30493067 0.07827767 1.0
O O30 1 0.69506933 0.84753467 0.07827767 1.0
O O31 1 0.15246533 0.84753467 0.07827767 1.0
O O32 1 0.00000000 0.00000000 0.26094800 1.0
O O33 1 0.18086800 0.36173600 0.58838900 1.0
O O34 1 0.63826400 0.81913200 0.58838900 1.0
O O35 1 0.00000000 0.00000000 0.73905200 1.0
O O36 1 0.18086800 0.81913200 0.58838900 1.0
O O37 1 0.81913200 0.63826400 0.41161100 1.0
O O38 1 0.36173600 0.18086800 0.41161100 1.0
O O39 1 0.81913200 0.18086800 0.41161100 1.0
O O40 1 0.66666667 0.33333333 0.59428133 1.0
O O41 1 0.84753467 0.69506933 0.92172233 1.0
O O42 1 0.30493067 0.15246533 0.92172233 1.0
O O43 1 0.66666667 0.33333333 0.07238533 1.0
O O44 1 0.84753467 0.15246533 0.92172233 1.0
O O45 1 0.48579867 0.97159733 0.74494433 1.0
O O46 1 0.02840267 0.51420133 0.74494433 1.0
O O47 1 0.48579867 0.51420133 0.74494433 1.0
| [
[
3.488301285940045,
2.484653904521544,
5.927476656379233
],
[
0,
0,
3.00727911
],
[
0.8592636278866208,
2.484653904521544,
1.4600987731896167
],
[
2.629037658053424,
1.8575414435947783e-18,
1.4600987731896167
],
[
3.488301285940045,
2.48465390... | [
[
5.258075316106848,
0,
2.9201975463792333
],
[
1.7185272557732416,
4.969307809043088,
2.9201975463792333
],
[
0,
0,
6.01455822
]
] | [
3,
3,
3,
3,
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.76264 | 0.739 | 0.050091 | 166 | 166 | [
"Co",
"Li",
"O",
"Te"
] |
mp-14628 | mp-14628 | ZnSnO3 | # generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68761402
_cell_length_b 5.68761402
_cell_length_c 5.68761404
_cell_angle_alpha 56.44175825
_cell_angle_beta 56.44175825
_cell_angle_gamma 56.44176321
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnO3
_chemical_formula_sum 'Zn2 Sn2 O6'
_cell_volume 119.39662913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36546200 0.36546200 0.36546200 1
Zn Zn1 1 0.63453800 0.63453800 0.63453800 1
Sn Sn2 1 0.14996200 0.14996200 0.14996200 1
Sn Sn3 1 0.85003800 0.85003800 0.85003800 1
O O4 1 0.75984600 0.04998700 0.44576200 1
O O5 1 0.44576200 0.75984600 0.04998700 1
O O6 1 0.04998700 0.44576200 0.75984600 1
O O7 1 0.24015400 0.95001300 0.55423800 1
O O8 1 0.95001300 0.55423800 0.24015400 1
O O9 1 0.55423800 0.24015400 0.95001300 1
| # generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37902579
_cell_length_b 5.37902579
_cell_length_c 14.29471325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnO3
_chemical_formula_sum 'Zn6 Sn6 O18'
_cell_volume 358.18989742
_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
Zn Zn0 1 0.33333333 0.66666667 0.03212867 1.0
Zn Zn1 1 0.33333333 0.66666667 0.30120467 1.0
Zn Zn2 1 0.00000000 0.00000000 0.36546200 1.0
Zn Zn3 1 0.00000000 0.00000000 0.63453800 1.0
Zn Zn4 1 0.66666667 0.33333333 0.69879533 1.0
Zn Zn5 1 0.66666667 0.33333333 0.96787133 1.0
Sn Sn6 1 0.00000000 0.00000000 0.14996200 1.0
Sn Sn7 1 0.66666667 0.33333333 0.18337133 1.0
Sn Sn8 1 0.66666667 0.33333333 0.48329533 1.0
Sn Sn9 1 0.33333333 0.66666667 0.51670467 1.0
Sn Sn10 1 0.33333333 0.66666667 0.81662867 1.0
Sn Sn11 1 0.00000000 0.00000000 0.85003800 1.0
O O12 1 0.67464767 0.63943633 0.08519833 1.0
O O13 1 0.36056367 0.03521133 0.08519833 1.0
O O14 1 0.96478867 0.32535233 0.08519833 1.0
O O15 1 0.99201900 0.69389700 0.24813500 1.0
O O16 1 0.70187800 0.00798100 0.24813500 1.0
O O17 1 0.30610300 0.29812200 0.24813500 1.0
O O18 1 0.34131433 0.97276967 0.41853167 1.0
O O19 1 0.02723033 0.36854467 0.41853167 1.0
O O20 1 0.63145533 0.65868567 0.41853167 1.0
O O21 1 0.65868567 0.02723033 0.58146833 1.0
O O22 1 0.36854467 0.34131433 0.58146833 1.0
O O23 1 0.97276967 0.63145533 0.58146833 1.0
O O24 1 0.00798100 0.30610300 0.75186500 1.0
O O25 1 0.69389700 0.70187800 0.75186500 1.0
O O26 1 0.29812200 0.99201900 0.75186500 1.0
O O27 1 0.32535233 0.36056367 0.91480167 1.0
O O28 1 0.03521133 0.67464767 0.91480167 1.0
O O29 1 0.63943633 0.96478867 0.91480167 1.0
| [
[
2.3487924840355165,
1.6186762382727402,
6.998578650877043
],
[
4.078120530273814,
2.8104470037407663,
3.7762153907003664
],
[
0.9637927294518558,
0.6642001796188296,
3.8917197973971116
],
[
5.4631202848574745,
3.7649230623946783,
6.883074244180298
],
... | [
[
4.739627209112765,
0,
2.5435900007887056
],
[
1.687285805196566,
4.429123242013507,
2.5435900007887056
],
[
0,
0,
5.68761404
]
] | [
30,
30,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.925918 | 1.3304 | 0.054929 | 148 | 148 | [
"Zn",
"Sn",
"O"
] |
mp-11695 | mp-11695 | Rb2Pd3S4 | # generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59493210
_cell_length_b 7.41476754
_cell_length_c 6.25916257
_cell_angle_alpha 77.37793877
_cell_angle_beta 57.33511682
_cell_angle_gamma 45.28694441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd3S4
_chemical_formula_sum 'Rb2 Pd3 S4'
_cell_volume 229.80866341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15864600 0.15864600 0.84135400 1
Rb Rb1 1 0.84135400 0.84135400 0.15864600 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.50000000 1
S S5 1 0.44656100 0.78272700 0.21727300 1
S S6 1 0.55343900 0.21727300 0.78272700 1
S S7 1 0.21727300 0.55343900 0.44656100 1
S S8 1 0.78272700 0.44656100 0.55343900 1
| # generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36915000
_cell_length_b 10.77693800
_cell_length_c 13.39212600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd3S4
_chemical_formula_sum 'Rb8 Pd12 S16'
_cell_volume 919.23465329
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.15864600 1.0
Rb Rb1 1 0.50000000 0.00000000 0.34135400 1.0
Rb Rb2 1 0.00000000 0.50000000 0.65864600 1.0
Rb Rb3 1 0.50000000 0.50000000 0.84135400 1.0
Rb Rb4 1 0.50000000 0.00000000 0.65864600 1.0
Rb Rb5 1 0.00000000 0.00000000 0.84135400 1.0
Rb Rb6 1 0.50000000 0.50000000 0.15864600 1.0
Rb Rb7 1 0.00000000 0.50000000 0.34135400 1.0
Pd Pd8 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.25000000 0.75000000 0.00000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.00000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.50000000 1.0
Pd Pd13 1 0.25000000 0.75000000 0.50000000 1.0
Pd Pd14 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.50000000 1.0
Pd Pd16 1 0.75000000 0.25000000 0.50000000 1.0
Pd Pd17 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd18 1 0.75000000 0.25000000 0.00000000 1.0
Pd Pd19 1 0.75000000 0.75000000 0.00000000 1.0
S S20 1 0.50000000 0.83191700 0.11464400 1.0
S S21 1 0.00000000 0.16808300 0.38535600 1.0
S S22 1 0.00000000 0.83191700 0.38535600 1.0
S S23 1 0.50000000 0.16808300 0.11464400 1.0
S S24 1 0.50000000 0.33191700 0.61464400 1.0
S S25 1 0.00000000 0.66808300 0.88535600 1.0
S S26 1 0.00000000 0.33191700 0.88535600 1.0
S S27 1 0.50000000 0.66808300 0.61464400 1.0
S S28 1 0.00000000 0.83191700 0.61464400 1.0
S S29 1 0.50000000 0.16808300 0.88535600 1.0
S S30 1 0.50000000 0.83191700 0.88535600 1.0
S S31 1 0.00000000 0.16808300 0.61464400 1.0
S S32 1 0.00000000 0.33191700 0.11464400 1.0
S S33 1 0.50000000 0.66808300 0.38535600 1.0
S S34 1 0.50000000 0.33191700 0.38535600 1.0
S S35 1 0.00000000 0.66808300 0.11464400 1.0
| [
[
0.4296496576559752,
0.8050194741688479,
1.9186715881573564
],
[
2.278579088457858,
4.2692936138941855,
2.7606041389742204
],
[
1.3541143730569154,
2.537156544031517,
-1.3677459064342123
],
[
-0.34571899416251783,
5.074313088063034,
-2.051618858222584
]... | [
[
6.107895480552698,
0,
-1.3677459092916806
],
[
-3.3996667344388665,
5.074313088063034,
-1.367745903576744
],
[
0,
0,
7.414767540000001
]
] | [
37,
37,
46,
46,
46,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.949343 | 1.1976 | 0.001652 | 69 | 69 | [
"Rb",
"Pd",
"S"
] |
mp-973874 | mp-973874 | LiLa2Al | # generated using pymatgen
data_LiLa2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41147830
_cell_length_b 5.41147830
_cell_length_c 5.41147830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Al
_chemical_formula_sum 'Li1 La2 Al1'
_cell_volume 112.05539355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
La La2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiLa2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65298600
_cell_length_b 7.65298600
_cell_length_c 7.65298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2Al
_chemical_formula_sum 'Li4 La8 Al4'
_cell_volume 448.22157497
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
La La4 1 0.75000000 0.25000000 0.75000000 1.0
La La5 1 0.75000000 0.25000000 0.25000000 1.0
La La6 1 0.75000000 0.75000000 0.25000000 1.0
La La7 1 0.75000000 0.75000000 0.75000000 1.0
La La8 1 0.25000000 0.25000000 0.25000000 1.0
La La9 1 0.25000000 0.25000000 0.75000000 1.0
La La10 1 0.25000000 0.75000000 0.75000000 1.0
La La11 1 0.25000000 0.75000000 0.25000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.6864776798282275,
3.3138401472859362,
8.117217449999998
],
[
1.5621592266094093,
1.104613382428646,
2.7057391500000003
],
[
3.124318453218818,
2.209226764857291,
5.411478299999999
]
] | [
[
4.6864776798282275,
0,
2.7057391499999994
],
[
1.562159226609409,
4.418453529714582,
2.70573915
],
[
0,
0,
5.4114783
]
] | [
3,
57,
57,
13
] | [
1,
1,
1
] | -0.186701 | 0 | 0.019053 | 225 | 225 | [
"Li",
"La",
"Al"
] |
mp-18740 | mp-18740 | V2Cd2O7 | # generated using pymatgen
data_V2Cd2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84026919
_cell_length_b 5.84026919
_cell_length_c 5.10125904
_cell_angle_alpha 81.79328754
_cell_angle_beta 81.79328754
_cell_angle_gamma 104.53093405
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cd2O7
_chemical_formula_sum 'V2 Cd2 O7'
_cell_volume 163.78620543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77406300 0.77406300 0.90589500 1
V V1 1 0.22593700 0.22593700 0.09410500 1
Cd Cd2 1 0.30800300 0.69199700 0.50000000 1
Cd Cd3 1 0.69199700 0.30800300 0.50000000 1
O O4 1 0.38925400 0.07953400 0.28235300 1
O O5 1 0.92046600 0.61074600 0.71764700 1
O O6 1 0.61074600 0.92046600 0.71764700 1
O O7 1 0.07953400 0.38925400 0.28235300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.39687400 0.39687400 0.78965800 1
O O10 1 0.60312600 0.60312600 0.21034200 1
| # generated using pymatgen
data_V2Cd2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14853400
_cell_length_b 9.23761000
_cell_length_c 5.10125904
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.48800737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Cd2O7
_chemical_formula_sum 'V4 Cd4 O14'
_cell_volume 327.57241075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22593700 0.00000000 0.90589500 1.0
V V1 1 0.77406300 0.00000000 0.09410500 1.0
V V2 1 0.72593700 0.50000000 0.90589500 1.0
V V3 1 0.27406300 0.50000000 0.09410500 1.0
Cd Cd4 1 0.50000000 0.19199700 0.50000000 1.0
Cd Cd5 1 0.50000000 0.80800300 0.50000000 1.0
Cd Cd6 1 0.00000000 0.69199700 0.50000000 1.0
Cd Cd7 1 0.00000000 0.30800300 0.50000000 1.0
O O8 1 0.76560600 0.84514000 0.28235300 1.0
O O9 1 0.23439400 0.84514000 0.71764700 1.0
O O10 1 0.23439400 0.15486000 0.71764700 1.0
O O11 1 0.76560600 0.15486000 0.28235300 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.60312600 0.00000000 0.78965800 1.0
O O14 1 0.39687400 0.00000000 0.21034200 1.0
O O15 1 0.26560600 0.34514000 0.28235300 1.0
O O16 1 0.73439400 0.34514000 0.71764700 1.0
O O17 1 0.73439400 0.65486000 0.71764700 1.0
O O18 1 0.26560600 0.65486000 0.28235300 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
O O20 1 0.10312600 0.50000000 0.78965800 1.0
O O21 1 0.89687400 0.50000000 0.21034200 1.0
| [
[
-0.34043638895833134,
4.299457914956885,
3.317946225376558
],
[
4.335828144285523,
1.2549451697492502,
0.32880516498733603
],
[
1.7954024787922802,
3.8436302714073918,
0.42072081232178243
],
[
2.1999892765349114,
1.7107728132987439,
3.226030578042111
]... | [
[
5.049019670718137,
0,
-0.7281786579425656
],
[
-1.0536279153909458,
5.554403084706135,
-1.4653391416935402
],
[
0,
0,
5.84026919
]
] | [
23,
23,
48,
48,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.083382 | 2.5957 | 0 | 12 | 12 | [
"V",
"Cd",
"O"
] |
mp-1080080 | mp-1080080 | LaAlO3 | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40935286
_cell_length_b 5.40935286
_cell_length_c 5.40935286
_cell_angle_alpha 120.25732192
_cell_angle_beta 120.25732192
_cell_angle_gamma 89.55488021
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La2 Al2 O6'
_cell_volume 111.48444814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
La La1 1 0.25000000 0.75000000 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.77901500 0.27901500 0.05803000 1
O O5 1 0.22098500 0.72098500 0.94197000 1
O O6 1 0.27901500 0.22098500 0.50000000 1
O O7 1 0.72098500 0.77901500 0.50000000 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_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38830000
_cell_length_b 5.38830000
_cell_length_c 7.67963800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La4 Al4 O12'
_cell_volume 222.96889591
_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 0.50000000 0.00000000 0.25000000 1.0
La La1 1 0.00000000 0.50000000 0.25000000 1.0
La La2 1 0.00000000 0.50000000 0.75000000 1.0
La La3 1 0.50000000 0.00000000 0.75000000 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.77901500 0.27901500 0.50000000 1.0
O O9 1 0.22098500 0.72098500 0.50000000 1.0
O O10 1 0.27901500 0.22098500 0.50000000 1.0
O O11 1 0.72098500 0.77901500 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 0.27901500 0.77901500 0.00000000 1.0
O O15 1 0.72098500 0.22098500 0.00000000 1.0
O O16 1 0.77901500 0.72098500 0.00000000 1.0
O O17 1 0.22098500 0.27901500 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
| [
[
3.1189846502602108,
1.1027193433751794,
0.021011894887655203
],
[
0.012068393210781903,
3.308158030125539,
0.021011894810555987
],
[
0,
0,
0
],
[
1.5655265217354963,
2.2054386867503593,
-2.683664535150894
],
[
2.5285841329998227,
3.1801764231... | [
[
4.672442778784925,
0,
-2.683664535073795
],
[
-1.541389735313932,
4.4108773735007185,
-2.6836645352279933
],
[
0,
0,
5.409352859999999
]
] | [
57,
57,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.721289 | 3.6667 | 0.000904 | 140 | 140 | [
"Al",
"La",
"O"
] |
mp-757905 | mp-757905 | Li3Ti(PO4)2 | # generated using pymatgen
data_Li3Ti(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98165847
_cell_length_b 4.98165847
_cell_length_c 6.25105805
_cell_angle_alpha 89.60363661
_cell_angle_beta 89.60363661
_cell_angle_gamma 66.97717335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(PO4)2
_chemical_formula_sum 'Li3 Ti1 P2 O8'
_cell_volume 142.77070022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67042500 0.67042500 0.77808700 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.32957500 0.32957500 0.22191300 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.65010900 0.65010900 0.26748500 1
P P5 1 0.34989100 0.34989100 0.73251500 1
O O6 1 0.24284500 0.24284500 0.93330400 1
O O7 1 0.24432200 0.24432200 0.52860700 1
O O8 1 0.75636500 0.31084000 0.27171200 1
O O9 1 0.31084000 0.75636500 0.27171200 1
O O10 1 0.68916000 0.24363500 0.72828800 1
O O11 1 0.24363500 0.68916000 0.72828800 1
O O12 1 0.75567800 0.75567800 0.47139300 1
O O13 1 0.75715500 0.75715500 0.06669600 1
| # generated using pymatgen
data_Li3Ti(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30936400
_cell_length_b 5.49746800
_cell_length_c 6.25105805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.47525994
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(PO4)2
_chemical_formula_sum 'Li6 Ti2 P4 O16'
_cell_volume 285.54140033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32957500 0.00000000 0.77808700 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.67042500 0.00000000 0.22191300 1.0
Li Li3 1 0.82957500 0.50000000 0.77808700 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.17042500 0.50000000 0.22191300 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0
P P8 1 0.34989100 0.00000000 0.26748500 1.0
P P9 1 0.65010900 0.00000000 0.73251500 1.0
P P10 1 0.84989100 0.50000000 0.26748500 1.0
P P11 1 0.15010900 0.50000000 0.73251500 1.0
O O12 1 0.75715500 0.00000000 0.93330400 1.0
O O13 1 0.75567800 0.00000000 0.52860700 1.0
O O14 1 0.46639750 0.77723750 0.27171200 1.0
O O15 1 0.46639750 0.22276250 0.27171200 1.0
O O16 1 0.53360250 0.77723750 0.72828800 1.0
O O17 1 0.53360250 0.22276250 0.72828800 1.0
O O18 1 0.24432200 0.00000000 0.47139300 1.0
O O19 1 0.24284500 0.00000000 0.06669600 1.0
O O20 1 0.25715500 0.50000000 0.93330400 1.0
O O21 1 0.25567800 0.50000000 0.52860700 1.0
O O22 1 0.96639750 0.27723750 0.27171200 1.0
O O23 1 0.96639750 0.72276250 0.27171200 1.0
O O24 1 0.03360250 0.27723750 0.72828800 1.0
O O25 1 0.03360250 0.72276250 0.72828800 1.0
O O26 1 0.74432200 0.50000000 0.47139300 1.0
O O27 1 0.74284500 0.50000000 0.06669600 1.0
| [
[
2.283843776487224,
1.5110410403315775,
1.4099067199346507
],
[
0,
0,
0
],
[
4.645819506490017,
3.07377589157035,
4.910075474448268
],
[
0,
0,
3.125529025
],
[
2.42462681574419,
1.6041861811200975,
4.603109725298034
],
[
4.50503646... | [
[
4.9815392678672135,
0,
0.03446207219145949
],
[
1.9481240151100283,
4.584816931901927,
0.03446207219145949
],
[
0,
0,
6.25105805
]
] | [
3,
3,
3,
22,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.810496 | 0.1442 | 0.072229 | 12 | 12 | [
"Li",
"O",
"P",
"Ti"
] |
mvc-3192 | mvc-3192 | MgNiF5 | # generated using pymatgen
data_MgNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19361107
_cell_length_b 5.19361107
_cell_length_c 7.45076136
_cell_angle_alpha 68.76573943
_cell_angle_beta 68.76573943
_cell_angle_gamma 70.79290539
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiF5
_chemical_formula_sum 'Mg2 Ni2 F10'
_cell_volume 170.02523178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53722100 0.46277900 0.75000000 1
Mg Mg1 1 0.46277900 0.53722100 0.25000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.12343000 0.87657000 0.25000000 1
F F5 1 0.87657000 0.12343000 0.75000000 1
F F6 1 0.74025500 0.78651400 0.12533800 1
F F7 1 0.21348600 0.25974500 0.37466200 1
F F8 1 0.68375000 0.29187100 0.45154000 1
F F9 1 0.70812900 0.31625000 0.04846000 1
F F10 1 0.31625000 0.70812900 0.54846000 1
F F11 1 0.29187100 0.68375000 0.95154000 1
F F12 1 0.78651400 0.74025500 0.62533800 1
F F13 1 0.25974500 0.21348600 0.87466200 1
| # generated using pymatgen
data_MgNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46728600
_cell_length_b 6.01659800
_cell_length_c 7.45076136
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.37893700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiF5
_chemical_formula_sum 'Mg4 Ni4 F20'
_cell_volume 340.05046359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.46277900 0.75000000 1.0
Mg Mg1 1 0.50000000 0.03722100 0.25000000 1.0
Mg Mg2 1 0.50000000 0.96277900 0.75000000 1.0
Mg Mg3 1 0.00000000 0.53722100 0.25000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.87657000 0.25000000 1.0
F F9 1 0.50000000 0.62343000 0.75000000 1.0
F F10 1 0.23661550 0.02312950 0.12533800 1.0
F F11 1 0.76338450 0.02312950 0.37466200 1.0
F F12 1 0.51218950 0.80406050 0.45154000 1.0
F F13 1 0.48781050 0.80406050 0.04846000 1.0
F F14 1 0.98781050 0.69593950 0.54846000 1.0
F F15 1 0.01218950 0.69593950 0.95154000 1.0
F F16 1 0.73661550 0.47687050 0.62533800 1.0
F F17 1 0.26338450 0.47687050 0.87466200 1.0
F F18 1 0.50000000 0.37657000 0.25000000 1.0
F F19 1 0.00000000 0.12343000 0.75000000 1.0
F F20 1 0.73661550 0.52312950 0.12533800 1.0
F F21 1 0.26338450 0.52312950 0.37466200 1.0
F F22 1 0.01218950 0.30406050 0.45154000 1.0
F F23 1 0.98781050 0.30406050 0.04846000 1.0
F F24 1 0.48781050 0.19593950 0.54846000 1.0
F F25 1 0.51218950 0.19593950 0.95154000 1.0
F F26 1 0.23661550 0.97687050 0.62533800 1.0
F F27 1 0.76338450 0.97687050 0.87466200 1.0
| [
[
0.08398448574755117,
2.181478749290519,
4.838577585288839
],
[
2.7379247973041894,
2.5323884514478876,
0.08823449612702186
],
[
2.4438717407077,
0,
2.8117525008235664
],
[
0,
0,
0
],
[
-1.1922065908168855,
4.132034572151266,
1.01192004697... | [
[
4.8877434814154,
0,
-1.7560067216009745
],
[
-2.065834198363658,
4.713867200738407,
-0.6966929202312722
],
[
0,
0,
7.379511723248108
]
] | [
12,
12,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.666107 | 2.0048 | 0.022049 | 15 | 15 | [
"F",
"Mg",
"Ni"
] |
mp-1312206 | mp-1312206 | V2FeO6 | # generated using pymatgen
data_V2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93431256
_cell_length_b 6.93536913
_cell_length_c 6.83138235
_cell_angle_alpha 95.58970288
_cell_angle_beta 75.26371190
_cell_angle_gamma 105.30655714
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeO6
_chemical_formula_sum 'V4 Fe2 O12'
_cell_volume 262.12532433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74213900 0.61482500 0.20879500 1
V V1 1 0.24345600 0.79088900 0.38659000 1
V V2 1 0.75663900 0.20918900 0.61349000 1
V V3 1 0.25787500 0.38515000 0.79109600 1
Fe Fe4 1 0.24647700 0.91010200 0.91365700 1
Fe Fe5 1 0.75368500 0.09005500 0.08646100 1
O O6 1 0.64665000 0.04335600 0.80713000 1
O O7 1 0.14113000 0.19583600 0.96009500 1
O O8 1 0.85846400 0.80389000 0.03958800 1
O O9 1 0.35376600 0.95656900 0.19271700 1
O O10 1 0.77081900 0.09218900 0.38416400 1
O O11 1 0.72177400 0.38864500 0.09380900 1
O O12 1 0.27797800 0.61111300 0.90650500 1
O O13 1 0.22879600 0.90788000 0.61590400 1
O O14 1 0.55352800 0.36727700 0.64856000 1
O O15 1 0.05200000 0.35108800 0.62869300 1
O O16 1 0.94822000 0.64909000 0.37100400 1
O O17 1 0.44660500 0.63285700 0.35174100 1
| # generated using pymatgen
data_V2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93431256
_cell_length_b 6.83138235
_cell_length_c 6.93536913
_cell_angle_alpha 84.41029712
_cell_angle_beta 74.69344286
_cell_angle_gamma 75.26371190
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeO6
_chemical_formula_sum 'V4 Fe2 O12'
_cell_volume 262.12532476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74213900 0.20879500 0.38517500 1.0
V V1 1 0.24345600 0.38659000 0.20911100 1.0
V V2 1 0.75654400 0.61341000 0.79088900 1.0
V V3 1 0.25786100 0.79120500 0.61482500 1.0
Fe Fe4 1 0.24647700 0.91365700 0.08989800 1.0
Fe Fe5 1 0.75352300 0.08634300 0.91010200 1.0
O O6 1 0.64665000 0.80713000 0.95664400 1.0
O O7 1 0.14113000 0.96009500 0.80416400 1.0
O O8 1 0.85887000 0.03990500 0.19583600 1.0
O O9 1 0.35335000 0.19287000 0.04335600 1.0
O O10 1 0.77081900 0.38416400 0.90781100 1.0
O O11 1 0.72177400 0.09380900 0.61135500 1.0
O O12 1 0.27822600 0.90619100 0.38864500 1.0
O O13 1 0.22918100 0.61583600 0.09218900 1.0
O O14 1 0.55352800 0.64856000 0.63272300 1.0
O O15 1 0.05200000 0.62869300 0.64891200 1.0
O O16 1 0.94800000 0.37130700 0.35108800 1.0
O O17 1 0.44647200 0.35144000 0.36727700 1.0
| [
[
4.586001983784117,
1.3787152919752739,
3.972869312847008
],
[
2.0195752819543094,
2.5527313619805128,
2.0888890764454735
],
[
5.324398496793834,
4.050997602786996,
7.078105589635159
],
[
2.7572020822209753,
5.223765667858289,
5.194587043478566
],
[
... | [
[
5.723805957758774,
0,
1.5665602183442922
],
[
1.6194944998633933,
6.603200708710812,
0.6654042209700617
],
[
0,
0,
6.93536913
]
] | [
23,
23,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.196909 | 1.923 | 0.018971 | 2 | 2 | [
"Fe",
"O",
"V"
] |
mp-5795 | mp-5795 | CaMg2N2 | # generated using pymatgen
data_CaMg2N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55959328
_cell_length_b 3.55959328
_cell_length_c 6.12020000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998662
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2N2
_chemical_formula_sum 'Ca1 Mg2 N2'
_cell_volume 67.15789285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.33333300 0.66666700 0.85918500 1
Mg Mg2 1 0.66666700 0.33333300 0.14081500 1
N N3 1 0.33333300 0.66666700 0.23394100 1
N N4 1 0.66666700 0.33333300 0.76605900 1
| # generated using pymatgen
data_CaMg2N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55959328
_cell_length_b 3.55959328
_cell_length_c 6.12020000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2N2
_chemical_formula_sum 'Ca1 Mg2 N2'
_cell_volume 67.15788379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.85918500 1.0
Mg Mg2 1 0.66666667 0.33333333 0.14081500 1.0
N N3 1 0.33333333 0.66666667 0.23394100 1.0
N N4 1 0.66666667 0.33333333 0.76605900 1.0
| [
[
0,
0,
3.0601
],
[
1.7797969999436203,
1.0275659999356002,
0.8618159630000002
],
[
6.824321108253691e-16,
2.0551319998712008,
5.258384037
],
[
1.7797969999436203,
1.0275659999356002,
4.688434291800001
],
[
6.824321108253691e-16,
2.055131999871... | [
[
3.55959399988724,
0,
1.008350913309776e-15
],
[
-1.7797969999436196,
3.082697999806801,
2.179622258309214e-16
],
[
0,
0,
6.1202
]
] | [
20,
12,
12,
7,
7
] | [
1,
1,
1
] | -0.941825 | 1.9919 | 0 | 164 | 164 | [
"Ca",
"Mg",
"N"
] |
mp-1539 | mp-1539 | ZrTe | # generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79942649
_cell_length_b 3.79942649
_cell_length_c 3.89856900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000851
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe
_chemical_formula_sum 'Zr1 Te1'
_cell_volume 48.73847228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79942649
_cell_length_b 3.79942649
_cell_length_c 3.89856900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe
_chemical_formula_sum 'Zr1 Te1'
_cell_volume 48.73847649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Te Te1 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8997130006425291,
1.09680000041046,
1.949284500000001
]
] | [
[
3.79942600128506,
0,
1.0762897899507814e-15
],
[
-1.8997130006425316,
3.2904000012313803,
2.3264777447870814e-16
],
[
0,
0,
3.898569
]
] | [
40,
52
] | [
1,
1,
1
] | -1.108624 | 0 | 0 | 187 | 187 | [
"Zr",
"Te"
] |
mp-1208711 | mp-1208711 | SmBr2 | # generated using pymatgen
data_SmBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97052000
_cell_length_b 7.07191800
_cell_length_c 15.16998000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBr2
_chemical_formula_sum 'Sm4 Br8'
_cell_volume 425.96077889
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.78890000 0.00114200 1
Sm Sm1 1 0.75000000 0.21110000 0.99885800 1
Sm Sm2 1 0.75000000 0.71110000 0.50114200 1
Sm Sm3 1 0.25000000 0.28890000 0.49885800 1
Br Br4 1 0.25000000 0.59205800 0.63641300 1
Br Br5 1 0.75000000 0.40794200 0.36358700 1
Br Br6 1 0.75000000 0.90794200 0.13641300 1
Br Br7 1 0.25000000 0.09205800 0.86358700 1
Br Br8 1 0.25000000 0.42377300 0.10689200 1
Br Br9 1 0.75000000 0.57622700 0.89310800 1
Br Br10 1 0.75000000 0.07622700 0.60689200 1
Br Br11 1 0.25000000 0.92377300 0.39310800 1
| # generated using pymatgen
data_SmBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97052000
_cell_length_b 7.07191800
_cell_length_c 15.16998000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBr2
_chemical_formula_sum 'Sm4 Br8'
_cell_volume 425.96077889
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.28890000 0.50114200 1.0
Sm Sm1 1 0.75000000 0.71110000 0.49885800 1.0
Sm Sm2 1 0.75000000 0.21110000 0.00114200 1.0
Sm Sm3 1 0.25000000 0.78890000 0.99885800 1.0
Br Br4 1 0.25000000 0.09205800 0.13641300 1.0
Br Br5 1 0.75000000 0.90794200 0.86358700 1.0
Br Br6 1 0.75000000 0.40794200 0.63641300 1.0
Br Br7 1 0.25000000 0.59205800 0.36358700 1.0
Br Br8 1 0.25000000 0.92377300 0.60689200 1.0
Br Br9 1 0.75000000 0.07622700 0.39310800 1.0
Br Br10 1 0.75000000 0.57622700 0.10689200 1.0
Br Br11 1 0.25000000 0.42377300 0.89310800 1.0
| [
[
0.9926299999999997,
5.579036110200001,
0.017324117160000402
],
[
2.97789,
1.4928818898,
15.152655882840001
],
[
2.9778899999999995,
5.0288408898,
7.602314117160001
],
[
0.9926299999999999,
2.0430771102,
7.567665882840001
],
[
0.9926299999999998,
... | [
[
3.97052,
0,
2.4312423044752747e-16
],
[
-4.330300871266276e-16,
7.071918,
4.330300871266276e-16
],
[
0,
0,
15.16998
]
] | [
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.021085 | 0 | 0.019426 | 62 | 62 | [
"Br",
"Sm"
] |
mp-2306 | mp-2306 | LaMg3 | # generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30817000
_cell_length_b 5.30817000
_cell_length_c 5.30817000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg3
_chemical_formula_sum 'La1 Mg3'
_cell_volume 105.75951993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50688601
_cell_length_b 7.50688601
_cell_length_c 7.50688601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg3
_chemical_formula_sum 'La4 Mg12'
_cell_volume 423.03808062
_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
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
4.597010067606444,
3.2505769919873453,
7.962254999999999
],
[
3.0646733784042963,
2.167051327991563,
5.30817
],
[
1.5323366892021495,
1.083525663995781,
2.6540850000000016
]
] | [
[
4.597010067606444,
0,
2.6540849999999994
],
[
1.5323366892021473,
4.334102655983128,
2.6540849999999994
],
[
0,
0,
5.30817
]
] | [
57,
12,
12,
12
] | [
1,
1,
1
] | -0.13246 | 0 | 0 | 225 | 225 | [
"La",
"Mg"
] |
mp-30811 | mp-30811 | Ni4W | # generated using pymatgen
data_Ni4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42852769
_cell_length_b 4.42852769
_cell_length_c 4.42852769
_cell_angle_alpha 99.25761253
_cell_angle_beta 99.25761253
_cell_angle_gamma 132.70724546
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4W
_chemical_formula_sum 'Ni4 W1'
_cell_volume 58.46257621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.19919300 0.59959500 0.79878900 1
Ni Ni1 1 0.59959500 0.80080700 0.40040200 1
Ni Ni2 1 0.40040500 0.19919300 0.59959800 1
Ni Ni3 1 0.80080700 0.40040500 0.20121100 1
W W4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ni4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73704199
_cell_length_b 5.73704199
_cell_length_c 3.55248200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4W
_chemical_formula_sum 'Ni8 W2'
_cell_volume 116.92515203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.59959550 0.19919350 0.00000000 1.0
Ni Ni1 1 0.30080650 0.09959550 0.50000000 1.0
Ni Ni2 1 0.69919350 0.90040450 0.50000000 1.0
Ni Ni3 1 0.40040450 0.80080650 0.00000000 1.0
Ni Ni4 1 0.09959550 0.69919350 0.50000000 1.0
Ni Ni5 1 0.80080650 0.59959550 0.00000000 1.0
Ni Ni6 1 0.19919350 0.40040450 0.00000000 1.0
Ni Ni7 1 0.90040450 0.30080650 0.50000000 1.0
W W8 1 0.00000000 0.00000000 0.00000000 1.0
W W9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.905704260396737,
3.240448372740204,
4.365462757763098
],
[
1.954497946817884,
1.6243113129273477,
4.39323860900959
],
[
2.9268167923402757,
2.4323899845870196,
2.172589988498502
],
[
0.975610478761422,
0.8162529247741634,
2.200365839744995
],
[
... | [
[
3.2542098261429766,
0,
1.4248672716884971
],
[
1.6271049130151825,
4.056701297514367,
0.712433635819595
],
[
0,
0,
4.42852769
]
] | [
28,
28,
28,
28,
74
] | [
1,
1,
1
] | -0.107867 | 0 | 0 | 87 | 87 | [
"Ni",
"W"
] |
mp-1105161 | mp-1105161 | TlCu2(SeO5)2 | # generated using pymatgen
data_TlCu2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83758156
_cell_length_b 5.83758156
_cell_length_c 8.86256520
_cell_angle_alpha 65.02819117
_cell_angle_beta 65.02819117
_cell_angle_gamma 65.11011798
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu2(SeO5)2
_chemical_formula_sum 'Tl1 Cu2 Se2 O10'
_cell_volume 237.11942818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Se Se3 1 0.06258000 0.06258000 0.73140400 1
Se Se4 1 0.93742000 0.93742000 0.26859600 1
O O5 1 0.17032400 0.17032400 0.82757300 1
O O6 1 0.82967600 0.82967600 0.17242700 1
O O7 1 0.16802100 0.16802100 0.51785800 1
O O8 1 0.83197900 0.83197900 0.48214200 1
O O9 1 0.72032900 0.17045900 0.78974400 1
O O10 1 0.17045900 0.72032900 0.78974400 1
O O11 1 0.27967100 0.82954100 0.21025600 1
O O12 1 0.82954100 0.27967100 0.21025600 1
O O13 1 0.68630400 0.68630400 0.95660400 1
O O14 1 0.31369600 0.31369600 0.04339600 1
| # generated using pymatgen
data_TlCu2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84069999
_cell_length_b 6.28252000
_cell_length_c 8.86256520
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.05770219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu2(SeO5)2
_chemical_formula_sum 'Tl2 Cu4 Se4 O20'
_cell_volume 474.23885580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu4 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.00000000 1.0
Se Se6 1 0.56258000 0.50000000 0.26859600 1.0
Se Se7 1 0.93742000 0.00000000 0.73140400 1.0
Se Se8 1 0.06258000 0.00000000 0.26859600 1.0
Se Se9 1 0.43742000 0.50000000 0.73140400 1.0
O O10 1 0.67032400 0.50000000 0.17242700 1.0
O O11 1 0.82967600 0.00000000 0.82757300 1.0
O O12 1 0.66802100 0.50000000 0.48214200 1.0
O O13 1 0.83197900 0.00000000 0.51785800 1.0
O O14 1 0.44539400 0.72506500 0.21025600 1.0
O O15 1 0.94539400 0.77493500 0.21025600 1.0
O O16 1 0.05460600 0.77493500 0.78974400 1.0
O O17 1 0.55460600 0.72506500 0.78974400 1.0
O O18 1 0.68630400 0.00000000 0.04339600 1.0
O O19 1 0.81369600 0.50000000 0.95660400 1.0
O O20 1 0.17032400 0.00000000 0.17242700 1.0
O O21 1 0.32967600 0.50000000 0.82757300 1.0
O O22 1 0.16802100 0.00000000 0.48214200 1.0
O O23 1 0.33197900 0.50000000 0.51785800 1.0
O O24 1 0.94539400 0.22506500 0.21025600 1.0
O O25 1 0.44539400 0.27493500 0.21025600 1.0
O O26 1 0.55460600 0.27493500 0.78974400 1.0
O O27 1 0.05460600 0.22506500 0.78974400 1.0
O O28 1 0.18630400 0.50000000 0.04339600 1.0
O O29 1 0.31369600 0.00000000 0.95660400 1.0
| [
[
-1.38738699044075,
2.527955633154321,
3.6998951862920846
],
[
2.824254162825477,
4.3943962035976596e-17,
-0.736836509122597
],
[
-1.38738699044075,
2.527955633154321,
-0.45159414629964556
],
[
1.8836966092757115,
4.739512339263047,
4.056092240663024
],... | [
[
5.648508325650954,
0,
-1.4736730182451943
],
[
-2.7747739808815,
5.055911266308642,
-0.9031882925992915
],
[
0,
0,
8.302978665183462
]
] | [
81,
29,
29,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.945141 | 0.1025 | 0.075006 | 12 | 12 | [
"Cu",
"O",
"Se",
"Tl"
] |
mp-768941 | mp-768941 | Sr3TeO6 | # generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13200800
_cell_length_b 5.91197600
_cell_length_c 10.33893306
_cell_angle_alpha 55.09703287
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TeO6
_chemical_formula_sum 'Sr6 Te2 O12'
_cell_volume 307.38996880
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.95191200 0.73215600 0.25396800 1
Sr Sr2 1 0.45191200 0.26784400 0.24603200 1
Sr Sr3 1 0.00000000 0.50000000 0.00000000 1
Sr Sr4 1 0.54808800 0.73215600 0.75396800 1
Sr Sr5 1 0.04808800 0.26784400 0.74603200 1
Te Te6 1 0.50000000 0.00000000 0.00000000 1
Te Te7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.45159900 0.11741200 0.78212300 1
O O9 1 0.23782000 0.76608200 0.06463200 1
O O10 1 0.17704500 0.31122700 0.45723900 1
O O11 1 0.67704500 0.68877300 0.04276100 1
O O12 1 0.73782000 0.23391800 0.43536800 1
O O13 1 0.95159900 0.88258800 0.71787700 1
O O14 1 0.04840100 0.11741200 0.28212300 1
O O15 1 0.26218000 0.76608200 0.56463200 1
O O16 1 0.32295500 0.31122700 0.95723900 1
O O17 1 0.82295500 0.68877300 0.54276100 1
O O18 1 0.76218000 0.23391800 0.93536800 1
O O19 1 0.54840100 0.88258800 0.21787700 1
| # generated using pymatgen
data_Sr3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91197600
_cell_length_b 6.13200800
_cell_length_c 10.33893306
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90296713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TeO6
_chemical_formula_sum 'Sr6 Te2 O12'
_cell_volume 307.38996871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.26784400 0.04808800 0.25396800 1.0
Sr Sr2 1 0.73215600 0.54808800 0.24603200 1.0
Sr Sr3 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr4 1 0.26784400 0.45191200 0.75396800 1.0
Sr Sr5 1 0.73215600 0.95191200 0.74603200 1.0
Te Te6 1 0.00000000 0.50000000 0.00000000 1.0
Te Te7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.88258800 0.54840100 0.78212300 1.0
O O9 1 0.23391800 0.76218000 0.06463200 1.0
O O10 1 0.68877300 0.82295500 0.45723900 1.0
O O11 1 0.31122700 0.32295500 0.04276100 1.0
O O12 1 0.76608200 0.26218000 0.43536800 1.0
O O13 1 0.11741200 0.04840100 0.71787700 1.0
O O14 1 0.88258800 0.95159900 0.28212300 1.0
O O15 1 0.23391800 0.73782000 0.56463200 1.0
O O16 1 0.68877300 0.67704500 0.95723900 1.0
O O17 1 0.31122700 0.17704500 0.54276100 1.0
O O18 1 0.76608200 0.23782000 0.93536800 1.0
O O19 1 0.11741200 0.45159900 0.21787700 1.0
| [
[
-1.8773859923864907e-16,
3.066004,
4.239594933710747
],
[
5.829940822868823,
5.837131999296001,
6.323106062653177
],
[
3.0380222672732224,
2.7711279992959996,
6.391661628279411
],
[
2.955987696714015,
6.132008,
8.477850830688277
],
[
2.8739531261... | [
[
5.911975393428031,
0,
-0.002678073466436294
],
[
-3.7547719847729813e-16,
6.132008,
3.7547719847729813e-16
],
[
0,
0,
8.479189867421494
]
] | [
38,
38,
38,
38,
38,
38,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.749463 | 3.0351 | 0 | 14 | 14 | [
"O",
"Sr",
"Te"
] |
mp-1205960 | mp-1205960 | K2SnF6 | # generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09916368
_cell_length_b 6.09916368
_cell_length_c 6.09916368
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K2 Sn1 F6'
_cell_volume 160.43379925
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.76820400 0.23179600 0.23179600 1
F F4 1 0.23179600 0.76820400 0.76820400 1
F F5 1 0.23179600 0.76820400 0.23179600 1
F F6 1 0.76820400 0.23179600 0.76820400 1
F F7 1 0.23179600 0.23179600 0.76820400 1
F F8 1 0.76820400 0.76820400 0.23179600 1
| # generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62552000
_cell_length_b 8.62552000
_cell_length_c 8.62552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K8 Sn4 F24'
_cell_volume 641.73519597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.23179600 0.00000000 1.0
F F13 1 0.00000000 0.76820400 0.00000000 1.0
F F14 1 0.00000000 0.50000000 0.73179600 1.0
F F15 1 0.00000000 0.50000000 0.26820400 1.0
F F16 1 0.73179600 0.50000000 0.00000000 1.0
F F17 1 0.76820400 0.00000000 0.00000000 1.0
F F18 1 0.00000000 0.73179600 0.50000000 1.0
F F19 1 0.00000000 0.26820400 0.50000000 1.0
F F20 1 0.00000000 0.00000000 0.23179600 1.0
F F21 1 0.00000000 0.00000000 0.76820400 1.0
F F22 1 0.73179600 0.00000000 0.50000000 1.0
F F23 1 0.76820400 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.23179600 0.50000000 1.0
F F25 1 0.50000000 0.76820400 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.23179600 1.0
F F27 1 0.50000000 0.50000000 0.76820400 1.0
F F28 1 0.23179600 0.50000000 0.50000000 1.0
F F29 1 0.26820400 0.00000000 0.50000000 1.0
F F30 1 0.50000000 0.73179600 0.00000000 1.0
F F31 1 0.50000000 0.26820400 0.00000000 1.0
F F32 1 0.50000000 0.00000000 0.73179600 1.0
F F33 1 0.50000000 0.00000000 0.26820400 1.0
F F34 1 0.23179600 0.00000000 0.00000000 1.0
F F35 1 0.26820400 0.50000000 0.00000000 1.0
| [
[
5.282030688719383,
3.7349597184289256,
9.148745520000002
],
[
1.7606768962397947,
1.2449865728096432,
3.0495818400000023
],
[
0,
0,
0
],
[
2.5769126199213925,
3.825614660714633,
4.463343584369281
],
[
4.465794965037784,
1.1543316305239364,
... | [
[
5.282030688719383,
0,
3.049581840000001
],
[
1.760676896239794,
4.979946291238567,
3.0495818400000005
],
[
0,
0,
6.09916368
]
] | [
19,
19,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.993977 | 5.3443 | 0.030602 | 225 | 225 | [
"F",
"K",
"Sn"
] |
mp-1221497 | mp-1221497 | MnZnTe2 | # generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43857600
_cell_length_b 4.43857600
_cell_length_c 6.26201600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnTe2
_chemical_formula_sum 'Mn1 Zn1 Te2'
_cell_volume 123.36770737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.00000000 0.50000000 0.25509400 1
Te Te3 1 0.50000000 0.00000000 0.74490600 1
| # generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43857600
_cell_length_b 4.43857600
_cell_length_c 6.26201600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnTe2
_chemical_formula_sum 'Mn1 Zn1 Te2'
_cell_volume 123.36770737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.50000000 0.25509400 1.0
Te Te3 1 0.50000000 0.00000000 0.74490600 1.0
| [
[
0,
0,
0
],
[
2.219288,
2.219288,
3.1310080000000005
],
[
-1.3589219727930657e-16,
2.219288,
1.597402709504
],
[
2.219288,
0,
4.664613290496
]
] | [
[
4.438576,
0,
2.7178439455861314e-16
],
[
-2.7178439455861314e-16,
4.438576,
2.7178439455861314e-16
],
[
0,
0,
6.262016
]
] | [
25,
30,
52,
52
] | [
1,
1,
1
] | -0.488377 | 0.1057 | 0.01673 | 115 | 115 | [
"Mn",
"Te",
"Zn"
] |
mp-864971 | mp-864971 | MnSnRu2 | # generated using pymatgen
data_MnSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41396842
_cell_length_b 4.41396842
_cell_length_c 4.41396842
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnRu2
_chemical_formula_sum 'Mn1 Sn1 Ru2'
_cell_volume 60.80967277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sn Sn1 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_MnSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24229400
_cell_length_b 6.24229400
_cell_length_c 6.24229400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnRu2
_chemical_formula_sum 'Mn4 Sn4 Ru8'
_cell_volume 243.23869149
_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 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
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
| [
[
2.548405855481507,
1.8019950616264784,
4.41396842
],
[
0,
0,
0
],
[
3.82260878322226,
2.702992592439717,
6.620952629999999
],
[
1.2742029277407534,
0.9009975308132385,
2.206984209999999
]
] | [
[
3.8226087832222606,
0,
2.2069842099999994
],
[
1.2742029277407532,
3.603990123252956,
2.20698421
],
[
0,
0,
4.413968419999999
]
] | [
25,
50,
44,
44
] | [
1,
1,
1
] | -0.11741 | 0 | 0 | 225 | 225 | [
"Mn",
"Sn",
"Ru"
] |
mp-1225811 | mp-1225811 | Cu2S | # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10850068
_cell_length_b 4.10850068
_cell_length_c 4.10850068
_cell_angle_alpha 96.34705194
_cell_angle_beta 59.13588425
_cell_angle_gamma 126.69439995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2S
_chemical_formula_sum 'Cu2 S1'
_cell_volume 45.75670705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61339900 0.29068800 0.09591300 1
Cu Cu1 1 0.61339900 0.70931200 0.67728900 1
S S2 1 0.94160200 0.00000000 0.05839800 1
| # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68600623
_cell_length_b 4.05472282
_cell_length_c 6.12304600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2S
_chemical_formula_sum 'Cu4 S2'
_cell_volume 91.51341408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.11339900 0.20931200 1.0
Cu Cu1 1 0.00000000 0.61339900 0.29068800 1.0
Cu Cu2 1 0.00000000 0.61339900 0.70931200 1.0
Cu Cu3 1 0.50000000 0.11339900 0.79068800 1.0
S S4 1 0.00000000 0.94160200 0.00000000 1.0
S S5 1 0.50000000 0.44160200 0.50000000 1.0
| [
[
0.27745943854263866,
2.2896946123440602,
0.5528007089119047
],
[
2.240391678884975,
0.3242507693964554,
0.35517918268938226
],
[
3.2356898185865512,
0.19742471230400624,
2.3381772029182946
]
] | [
[
3.294335747359026,
0,
-1.6534793317508383
],
[
-1.0042455010869242,
3.3806759187644575,
-2.000824437631865
],
[
0,
0,
4.108500680177959
]
] | [
29,
29,
16
] | [
1,
1,
1
] | -0.249381 | 0.1605 | 0.055824 | 44 | 44 | [
"Cu",
"S"
] |
mp-20507 | mp-20507 | PbSO3 | # generated using pymatgen
data_PbSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57030200
_cell_length_b 6.90710200
_cell_length_c 8.05401800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSO3
_chemical_formula_sum 'Pb4 S4 O12'
_cell_volume 309.87547600
_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
Pb Pb0 1 0.25000000 0.35836300 0.68350800 1
Pb Pb1 1 0.75000000 0.64163700 0.31649200 1
Pb Pb2 1 0.75000000 0.85836300 0.81649200 1
Pb Pb3 1 0.25000000 0.14163700 0.18350800 1
S S4 1 0.75000000 0.35117900 0.96510800 1
S S5 1 0.25000000 0.64882100 0.03489200 1
S S6 1 0.25000000 0.85117900 0.53489200 1
S S7 1 0.75000000 0.14882100 0.46510800 1
O O8 1 0.03034500 0.78417300 0.06227800 1
O O9 1 0.53034500 0.21582700 0.93772200 1
O O10 1 0.96965500 0.28417300 0.43772200 1
O O11 1 0.46965500 0.71582700 0.56227800 1
O O12 1 0.96965500 0.21582700 0.93772200 1
O O13 1 0.46965500 0.78417300 0.06227800 1
O O14 1 0.03034500 0.71582700 0.56227800 1
O O15 1 0.53034500 0.28417300 0.43772200 1
O O16 1 0.75000000 0.01600400 0.31222700 1
O O17 1 0.25000000 0.98399600 0.68777300 1
O O18 1 0.25000000 0.51600400 0.18777300 1
O O19 1 0.75000000 0.48399600 0.81222700 1
| # generated using pymatgen
data_PbSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57030200
_cell_length_b 6.90710200
_cell_length_c 8.05401800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSO3
_chemical_formula_sum 'Pb4 S4 O12'
_cell_volume 309.87547600
_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
Pb Pb0 1 0.25000000 0.35836300 0.68350800 1.0
Pb Pb1 1 0.75000000 0.64163700 0.31649200 1.0
Pb Pb2 1 0.75000000 0.85836300 0.81649200 1.0
Pb Pb3 1 0.25000000 0.14163700 0.18350800 1.0
S S4 1 0.75000000 0.35117900 0.96510800 1.0
S S5 1 0.25000000 0.64882100 0.03489200 1.0
S S6 1 0.25000000 0.85117900 0.53489200 1.0
S S7 1 0.75000000 0.14882100 0.46510800 1.0
O O8 1 0.03034500 0.78417300 0.06227800 1.0
O O9 1 0.53034500 0.21582700 0.93772200 1.0
O O10 1 0.96965500 0.28417300 0.43772200 1.0
O O11 1 0.46965500 0.71582700 0.56227800 1.0
O O12 1 0.96965500 0.21582700 0.93772200 1.0
O O13 1 0.46965500 0.78417300 0.06227800 1.0
O O14 1 0.03034500 0.71582700 0.56227800 1.0
O O15 1 0.53034500 0.28417300 0.43772200 1.0
O O16 1 0.75000000 0.01600400 0.31222700 1.0
O O17 1 0.25000000 0.98399600 0.68777300 1.0
O O18 1 0.25000000 0.51600400 0.18777300 1.0
O O19 1 0.75000000 0.48399600 0.81222700 1.0
| [
[
1.3925754999999997,
2.475249794026,
5.5049857351439995
],
[
4.1777265,
4.431852205974,
2.549032264856
],
[
4.1777265,
5.928800794026,
6.576041264856
],
[
1.3925755,
0.978301205974,
1.477976735144
],
[
4.1777265,
2.425629173258,
7.77299720... | [
[
5.570302,
0,
3.41082625729205e-16
],
[
-4.229380177842141e-16,
6.907102,
4.229380177842141e-16
],
[
0,
0,
8.054018
]
] | [
82,
82,
82,
82,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.817749 | 3.6548 | 0.055868 | 62 | 62 | [
"O",
"Pb",
"S"
] |
mp-570412 | mp-570412 | Yb(NiP)2 | # generated using pymatgen
data_Yb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36787597
_cell_length_b 5.36787597
_cell_length_c 5.36787597
_cell_angle_alpha 137.65032020
_cell_angle_beta 137.65032020
_cell_angle_gamma 61.43897358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NiP)2
_chemical_formula_sum 'Yb1 Ni2 P2'
_cell_volume 69.39614954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.37770900 0.37770900 0.00000000 1
P P4 1 0.62229100 0.62229100 0.00000000 1
| # generated using pymatgen
data_Yb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87791600
_cell_length_b 3.87791600
_cell_length_c 9.22929600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NiP)2
_chemical_formula_sum 'Yb2 Ni4 P4'
_cell_volume 138.79229920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.00000000 0.00000000 0.62229100 1.0
P P7 1 0.50000000 0.50000000 0.87770900 1.0
P P8 1 0.50000000 0.50000000 0.12229100 1.0
P P9 1 0.00000000 0.00000000 0.37770900 1.0
| [
[
0,
0,
0
],
[
0.49706305424040215,
2.681359669937879,
1.283176064075777
],
[
2.576413583155809,
0.8937865566459599,
1.283176064379406
],
[
1.1608797872342858,
1.350364906096755,
2.996829360839409
],
[
1.912596850161926,
2.2247813204870837,
... | [
[
3.6160888476135127,
0,
-1.4007619204687796
],
[
-0.5426122102173014,
3.5751462265838394,
-1.4007619210760378
],
[
0,
0,
5.36787597
]
] | [
70,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.966947 | 0 | 0 | 139 | 139 | [
"Ni",
"P",
"Yb"
] |
mp-35906 | mp-35906 | Y(AgCl2)3 | # generated using pymatgen
data_Y(AgCl2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38330899
_cell_length_b 7.38330899
_cell_length_c 7.38330857
_cell_angle_alpha 56.56391989
_cell_angle_beta 56.56391989
_cell_angle_gamma 56.56392481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(AgCl2)3
_chemical_formula_sum 'Y1 Ag3 Cl6'
_cell_volume 262.00585303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.20749600 0.20749600 0.20749600 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.79250400 0.79250400 0.79250400 1
Cl Cl4 1 0.77016100 0.38266000 0.10301100 1
Cl Cl5 1 0.10301100 0.77016100 0.38266000 1
Cl Cl6 1 0.38266000 0.10301100 0.77016100 1
Cl Cl7 1 0.61734000 0.89698900 0.22983900 1
Cl Cl8 1 0.89698900 0.22983900 0.61734000 1
Cl Cl9 1 0.22983900 0.61734000 0.89698900 1
| # generated using pymatgen
data_Y(AgCl2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99658562
_cell_length_b 6.99658562
_cell_length_c 18.54083656
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(AgCl2)3
_chemical_formula_sum 'Y3 Ag9 Cl18'
_cell_volume 786.01758720
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.66666667 0.33333333 0.33333333 1.0
Y Y2 1 0.33333333 0.66666667 0.66666667 1.0
Ag Ag3 1 0.00000000 0.00000000 0.20749600 1.0
Ag Ag4 1 0.33333333 0.66666667 0.16666667 1.0
Ag Ag5 1 0.66666667 0.33333333 0.12583733 1.0
Ag Ag6 1 0.66666667 0.33333333 0.54082933 1.0
Ag Ag7 1 1.00000000 0.00000000 0.50000000 1.0
Ag Ag8 1 0.33333333 0.66666667 0.45917067 1.0
Ag Ag9 1 0.33333333 0.66666667 0.87416267 1.0
Ag Ag10 1 0.66666667 0.33333333 0.83333333 1.0
Ag Ag11 1 0.00000000 0.00000000 0.79250400 1.0
Cl Cl12 1 0.68488367 0.98226633 0.08527733 1.0
Cl Cl13 1 0.01773367 0.70261733 0.08527733 1.0
Cl Cl14 1 0.29738267 0.31511633 0.08527733 1.0
Cl Cl15 1 0.36928400 0.01821700 0.24805600 1.0
Cl Cl16 1 0.64893300 0.63071600 0.24805600 1.0
Cl Cl17 1 0.98178300 0.35106700 0.24805600 1.0
Cl Cl18 1 0.35155033 0.31559967 0.41861067 1.0
Cl Cl19 1 0.68440033 0.03595067 0.41861067 1.0
Cl Cl20 1 0.96404933 0.64844967 0.41861067 1.0
Cl Cl21 1 0.03595067 0.35155033 0.58138933 1.0
Cl Cl22 1 0.31559967 0.96404933 0.58138933 1.0
Cl Cl23 1 0.64844967 0.68440033 0.58138933 1.0
Cl Cl24 1 0.01821700 0.64893300 0.75194400 1.0
Cl Cl25 1 0.35106700 0.36928400 0.75194400 1.0
Cl Cl26 1 0.63071600 0.98178300 0.75194400 1.0
Cl Cl27 1 0.70261733 0.68488367 0.91472267 1.0
Cl Cl28 1 0.98226633 0.29738267 0.91472267 1.0
Cl Cl29 1 0.31511633 0.01773367 0.91472267 1.0
| [
[
0,
0,
0
],
[
1.7326441933800096,
1.1950656706810845,
4.163010318313169
],
[
4.175126733479222,
2.879731827796884,
7.006712728139457
],
[
6.617609273578436,
4.564397984912684,
9.850415137965745
],
[
4.043498993548569,
4.435714288455753,
9.... | [
[
6.161379110809041,
0,
3.3150584431394567
],
[
2.188874356149404,
5.759463655593769,
3.3150584431394567
],
[
0,
0,
7.38330857
]
] | [
39,
47,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.53084 | 2.971 | 0.007103 | 148 | 148 | [
"Ag",
"Cl",
"Y"
] |
mp-1213800 | mp-1213800 | Ce3ZrSb5 | # generated using pymatgen
data_Ce3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41220780
_cell_length_b 9.41220780
_cell_length_c 6.32728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999858
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3ZrSb5
_chemical_formula_sum 'Ce6 Zr2 Sb10'
_cell_volume 485.43457429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61741600 0.00000000 0.25000000 1
Ce Ce1 1 0.38258400 0.00000000 0.75000000 1
Ce Ce2 1 0.00000000 0.61741600 0.25000000 1
Ce Ce3 1 0.00000000 0.38258400 0.75000000 1
Ce Ce4 1 0.38258400 0.38258400 0.25000000 1
Ce Ce5 1 0.61741600 0.61741600 0.75000000 1
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1
Sb Sb8 1 0.26740100 0.00000000 0.25000000 1
Sb Sb9 1 0.73259900 0.00000000 0.75000000 1
Sb Sb10 1 0.00000000 0.26740100 0.25000000 1
Sb Sb11 1 0.00000000 0.73259900 0.75000000 1
Sb Sb12 1 0.73259900 0.73259900 0.25000000 1
Sb Sb13 1 0.26740100 0.26740100 0.75000000 1
Sb Sb14 1 0.33333300 0.66666700 0.00000000 1
Sb Sb15 1 0.66666700 0.33333300 0.00000000 1
Sb Sb16 1 0.66666700 0.33333300 0.50000000 1
Sb Sb17 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_Ce3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41220780
_cell_length_b 9.41220780
_cell_length_c 6.32728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3ZrSb5
_chemical_formula_sum 'Ce6 Zr2 Sb10'
_cell_volume 485.43456758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61741600 0.00000000 0.25000000 1.0
Ce Ce1 1 0.38258400 0.00000000 0.75000000 1.0
Ce Ce2 1 0.00000000 0.61741600 0.25000000 1.0
Ce Ce3 1 0.00000000 0.38258400 0.75000000 1.0
Ce Ce4 1 0.38258400 0.38258400 0.25000000 1.0
Ce Ce5 1 0.61741600 0.61741600 0.75000000 1.0
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.26740100 0.00000000 0.25000000 1.0
Sb Sb9 1 0.73259900 0.00000000 0.75000000 1.0
Sb Sb10 1 0.00000000 0.26740100 0.25000000 1.0
Sb Sb11 1 0.00000000 0.73259900 0.75000000 1.0
Sb Sb12 1 0.73259900 0.73259900 0.25000000 1.0
Sb Sb13 1 0.26740100 0.26740100 0.75000000 1.0
Sb Sb14 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb15 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb17 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
4.7454600000000005,
3.1185229769920952,
1.8004799771891375
],
[
1.581820000000002,
5.032688200140494,
2.905623720793889
],
[
4.745460000000003,
8.151211177132588,
1.1051435890278285
],
[
1.5818200000000031,
8.151211177132586,
-1.1051439930617708
],
[... | [
[
6.32728,
0,
3.8743415996545327e-16
],
[
3.120747197111332e-15,
8.151211177132588,
-4.706104102016972
],
[
0,
0,
9.4122078
]
] | [
58,
58,
58,
58,
58,
58,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.061127 | 0 | 0 | 193 | 193 | [
"Ce",
"Sb",
"Zr"
] |
mp-20539 | mp-20539 | ScIn3 | # generated using pymatgen
data_ScIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53576100
_cell_length_b 4.53576100
_cell_length_c 4.53576100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIn3
_chemical_formula_sum 'Sc1 In3'
_cell_volume 93.31479095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ScIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53576100
_cell_length_b 4.53576100
_cell_length_c 4.53576100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIn3
_chemical_formula_sum 'Sc1 In3'
_cell_volume 93.31479095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.3886762975868494e-16,
2.2678805,
2.2678805
],
[
2.2678805,
2.2678805,
2.777352595173699e-16
],
[
2.2678805,
0,
2.2678805
]
] | [
[
4.535761,
0,
2.777352595173699e-16
],
[
-2.777352595173699e-16,
4.535761,
2.777352595173699e-16
],
[
0,
0,
4.535761
]
] | [
21,
49,
49,
49
] | [
1,
1,
1
] | -0.298336 | 0 | 0 | 221 | 221 | [
"Sc",
"In"
] |
mp-1227310 | mp-1227310 | Ce2(InSn)3 | # generated using pymatgen
data_Ce2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69290600
_cell_length_b 4.76869200
_cell_length_c 9.30654600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(InSn)3
_chemical_formula_sum 'Ce2 In3 Sn3'
_cell_volume 208.27140977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24572000 1
Ce Ce1 1 0.00000000 0.00000000 0.75428000 1
In In2 1 0.50000000 0.50000000 0.25166300 1
In In3 1 0.50000000 0.50000000 0.74833700 1
In In4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ce2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69290600
_cell_length_b 4.76869200
_cell_length_c 9.30654600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(InSn)3
_chemical_formula_sum 'Ce2 In3 Sn3'
_cell_volume 208.27140977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24572000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.75428000 1.0
In In2 1 0.50000000 0.50000000 0.25166300 1.0
In In3 1 0.50000000 0.50000000 0.74833700 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
2.28680448312
],
[
0,
0,
7.01974151688
],
[
2.346453,
2.384346,
2.3421132859980007
],
[
2.346453,
2.384346,
6.964432714002001
],
[
-1.4599908484798973e-16,
2.384346,
4.653273
],
[
-1.4599908484798973e-16,
2.384346,
1... | [
[
4.692906,
0,
2.873576155799704e-16
],
[
-2.9199816969597946e-16,
4.768692,
2.9199816969597946e-16
],
[
0,
0,
9.306546
]
] | [
58,
58,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.486746 | 0 | 0 | 47 | 47 | [
"Ce",
"In",
"Sn"
] |
mp-27835 | mp-27835 | K2OsBr6 | # generated using pymatgen
data_K2OsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44673243
_cell_length_b 7.44673243
_cell_length_c 7.44673243
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2OsBr6
_chemical_formula_sum 'K2 Os1 Br6'
_cell_volume 291.99959605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.23807400 0.23807400 0.76192600 1
Br Br4 1 0.23807400 0.76192600 0.76192600 1
Br Br5 1 0.23807400 0.76192600 0.23807400 1
Br Br6 1 0.76192600 0.23807400 0.23807400 1
Br Br7 1 0.76192600 0.23807400 0.76192600 1
Br Br8 1 0.76192600 0.76192600 0.23807400 1
| # generated using pymatgen
data_K2OsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.53127000
_cell_length_b 10.53127000
_cell_length_c 10.53127000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2OsBr6
_chemical_formula_sum 'K8 Os4 Br24'
_cell_volume 1167.99838347
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Os Os8 1 0.00000000 0.00000000 0.00000000 1.0
Os Os9 1 0.00000000 0.50000000 0.50000000 1.0
Os Os10 1 0.50000000 0.00000000 0.50000000 1.0
Os Os11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.73807400 0.50000000 0.00000000 1.0
Br Br13 1 0.00000000 0.76192600 0.00000000 1.0
Br Br14 1 0.00000000 0.50000000 0.73807400 1.0
Br Br15 1 0.00000000 0.23807400 0.00000000 1.0
Br Br16 1 0.00000000 0.50000000 0.26192600 1.0
Br Br17 1 0.76192600 0.00000000 0.00000000 1.0
Br Br18 1 0.73807400 0.00000000 0.50000000 1.0
Br Br19 1 0.00000000 0.26192600 0.50000000 1.0
Br Br20 1 0.00000000 0.00000000 0.23807400 1.0
Br Br21 1 0.00000000 0.73807400 0.50000000 1.0
Br Br22 1 0.00000000 0.00000000 0.76192600 1.0
Br Br23 1 0.76192600 0.50000000 0.50000000 1.0
Br Br24 1 0.23807400 0.50000000 0.50000000 1.0
Br Br25 1 0.50000000 0.76192600 0.50000000 1.0
Br Br26 1 0.50000000 0.50000000 0.23807400 1.0
Br Br27 1 0.50000000 0.23807400 0.50000000 1.0
Br Br28 1 0.50000000 0.50000000 0.76192600 1.0
Br Br29 1 0.26192600 0.00000000 0.50000000 1.0
Br Br30 1 0.23807400 0.00000000 0.00000000 1.0
Br Br31 1 0.50000000 0.26192600 0.00000000 1.0
Br Br32 1 0.50000000 0.00000000 0.73807400 1.0
Br Br33 1 0.50000000 0.73807400 0.00000000 1.0
Br Br34 1 0.50000000 0.00000000 0.26192600 1.0
Br Br35 1 0.26192600 0.50000000 0.00000000 1.0
| [
[
2.1496864865218113,
1.5200578920446561,
3.7233662150000026
],
[
6.449059459565423,
4.560173676133963,
11.170098644999998
],
[
0,
0,
0
],
[
2.047137842368772,
1.447545050362556,
7.44673243
],
[
5.425490538381038,
1.4475450503625567,
9.3972... | [
[
6.449059459565424,
0,
3.7233662149999986
],
[
2.1496864865218064,
6.0802315681786165,
3.723366214999998
],
[
0,
0,
7.446732429999999
]
] | [
19,
19,
76,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.242113 | 0 | 0 | 225 | 225 | [
"K",
"Os",
"Br"
] |
mp-556492 | mp-556492 | CoPtF6 | # generated using pymatgen
data_CoPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48256945
_cell_length_b 5.48256945
_cell_length_c 5.48256965
_cell_angle_alpha 56.52761071
_cell_angle_beta 56.52761071
_cell_angle_gamma 56.52762151
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPtF6
_chemical_formula_sum 'Co1 Pt1 F6'
_cell_volume 107.17854165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.24682500 0.62119400 0.88680100 1
F F3 1 0.62119400 0.88680100 0.24682500 1
F F4 1 0.37880600 0.11319900 0.75317500 1
F F5 1 0.75317500 0.37880600 0.11319900 1
F F6 1 0.88680100 0.24682500 0.62119400 1
F F7 1 0.11319900 0.75317500 0.37880600 1
| # generated using pymatgen
data_CoPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19234359
_cell_length_b 5.19234359
_cell_length_c 13.77119547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPtF6
_chemical_formula_sum 'Co3 Pt3 F18'
_cell_volume 321.53564211
_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
Co Co0 1 0.33333333 0.66666667 0.16666667 1.0
Co Co1 1 1.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.99521833 0.36480567 0.25160667 1.0
F F7 1 0.36958733 0.00478167 0.25160667 1.0
F F8 1 0.29707933 0.32855167 0.08172667 1.0
F F9 1 0.67144833 0.96852767 0.08172667 1.0
F F10 1 0.63519433 0.63041267 0.25160667 1.0
F F11 1 0.03147233 0.70292067 0.08172667 1.0
F F12 1 0.66188500 0.69813900 0.58494000 1.0
F F13 1 0.03625400 0.33811500 0.58494000 1.0
F F14 1 0.96374600 0.66188500 0.41506000 1.0
F F15 1 0.33811500 0.30186100 0.41506000 1.0
F F16 1 0.30186100 0.96374600 0.58494000 1.0
F F17 1 0.69813900 0.03625400 0.41506000 1.0
F F18 1 0.32855167 0.03147233 0.91827333 1.0
F F19 1 0.70292067 0.67144833 0.91827333 1.0
F F20 1 0.63041267 0.99521833 0.74839333 1.0
F F21 1 0.00478167 0.63519433 0.74839333 1.0
F F22 1 0.96852767 0.29707933 0.91827333 1.0
F F23 1 0.36480567 0.36958733 0.74839333 1.0
| [
[
3.099497392215508,
2.13729518966609,
5.200025130430902
],
[
0,
0,
0
],
[
3.242166628943491,
1.0550757703786653,
3.4784497279668267
],
[
5.065477435704063,
2.6553498960988744,
5.051984513675273
],
[
1.133517348726953,
1.6192404832333054,
5... | [
[
4.573294640518594,
0,
2.458740305430901
],
[
1.6257001439124217,
4.27459037933218,
2.458740305430901
],
[
0,
0,
5.48256965
]
] | [
27,
78,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.946104 | 1.9695 | 0 | 148 | 148 | [
"Co",
"F",
"Pt"
] |
mp-15722 | mp-15722 | Fe2B4Mo | # generated using pymatgen
data_Fe2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65591248
_cell_length_b 6.65591248
_cell_length_c 6.65591248
_cell_angle_alpha 154.06531109
_cell_angle_beta 153.08028712
_cell_angle_gamma 37.72702777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2B4Mo
_chemical_formula_sum 'Fe2 B4 Mo1'
_cell_volume 58.29590714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.81584000 0.81584000 0.00000000 1
Fe Fe1 1 0.18416000 0.18416000 0.00000000 1
B B2 1 0.42570400 0.92570400 0.50000000 1
B B3 1 0.57429600 0.07429600 0.50000000 1
B B4 1 0.34751900 0.34751900 0.00000000 1
B B5 1 0.65248100 0.65248100 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Fe2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98711600
_cell_length_b 3.09851400
_cell_length_c 12.59686599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2B4Mo
_chemical_formula_sum 'Fe4 B8 Mo2'
_cell_volume 116.59181400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.18416000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.31584000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.68416000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.81584000 1.0
B B4 1 0.00000000 0.50000000 0.07429600 1.0
B B5 1 0.50000000 0.00000000 0.42570400 1.0
B B6 1 0.50000000 0.50000000 0.15248100 1.0
B B7 1 0.00000000 0.00000000 0.34751900 1.0
B B8 1 0.50000000 0.00000000 0.57429600 1.0
B B9 1 0.00000000 0.50000000 0.92570400 1.0
B B10 1 0.00000000 0.00000000 0.65248100 1.0
B B11 1 0.50000000 0.50000000 0.84751900 1.0
Mo Mo12 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0.5054942405219135,
0.5541057736681007,
2.1952436338329253
],
[
2.2393702279941254,
2.454722276223845,
3.0691503253119783
],
[
0.12089522797147617,
1.7279579137407448,
0.5250197876562799
],
[
2.6239692405445636,
1.2808701361512007,
4.739374171488624
],... | [
[
2.9109389136788235,
0,
-0.6702959217622352
],
[
-0.16607444516278447,
3.0088280498919455,
-0.7212225990928617
],
[
0,
0,
6.6559124800000005
]
] | [
26,
26,
5,
5,
5,
5,
42
] | [
1,
1,
1
] | -0.390068 | 0 | 0.011844 | 71 | 71 | [
"Fe",
"B",
"Mo"
] |
mp-752787 | mp-752787 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45385400
_cell_length_b 4.90888700
_cell_length_c 4.97563175
_cell_angle_alpha 85.54535392
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 303.26416939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.15942400 0.21167300 0.03785600 1
V V1 1 0.34057600 0.71167300 0.03785600 1
V V2 1 0.65942400 0.28832700 0.96214400 1
V V3 1 0.84057600 0.78832700 0.96214400 1
O O4 1 0.57786400 0.38808300 0.18055600 1
O O5 1 0.92213600 0.88808300 0.18055600 1
O O6 1 0.07786400 0.11191700 0.81944400 1
O O7 1 0.42213600 0.61191700 0.81944400 1
F F8 1 0.79336000 0.45253200 0.14290900 1
F F9 1 0.70664000 0.95253200 0.14290900 1
F F10 1 0.30807100 0.40695700 0.25927200 1
F F11 1 0.07543600 0.36061500 0.26896600 1
F F12 1 0.19192900 0.90695700 0.25927200 1
F F13 1 0.42456400 0.86061500 0.26896600 1
F F14 1 0.57543600 0.13938500 0.73103400 1
F F15 1 0.80807100 0.09304300 0.74072800 1
F F16 1 0.92456400 0.63938500 0.73103400 1
F F17 1 0.69192900 0.59304300 0.74072800 1
F F18 1 0.29336000 0.04746800 0.85709100 1
F F19 1 0.20664000 0.54746800 0.85709100 1
| # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90888700
_cell_length_b 12.45385400
_cell_length_c 4.97563175
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.45464608
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 303.26416950
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78832700 0.15942400 0.03785600 1.0
V V1 1 0.28832700 0.34057600 0.03785600 1.0
V V2 1 0.71167300 0.65942400 0.96214400 1.0
V V3 1 0.21167300 0.84057600 0.96214400 1.0
O O4 1 0.61191700 0.57786400 0.18055600 1.0
O O5 1 0.11191700 0.92213600 0.18055600 1.0
O O6 1 0.88808300 0.07786400 0.81944400 1.0
O O7 1 0.38808300 0.42213600 0.81944400 1.0
F F8 1 0.54746800 0.79336000 0.14290900 1.0
F F9 1 0.04746800 0.70664000 0.14290900 1.0
F F10 1 0.59304300 0.30807100 0.25927200 1.0
F F11 1 0.63938500 0.07543600 0.26896600 1.0
F F12 1 0.09304300 0.19192900 0.25927200 1.0
F F13 1 0.13938500 0.42456400 0.26896600 1.0
F F14 1 0.86061500 0.57543600 0.73103400 1.0
F F15 1 0.90695700 0.80807100 0.74072800 1.0
F F16 1 0.36061500 0.92456400 0.73103400 1.0
F F17 1 0.40695700 0.69192900 0.74072800 1.0
F F18 1 0.95253200 0.29336000 0.85709100 1.0
F F19 1 0.45253200 0.20664000 0.85709100 1.0
| [
[
3.855178445842883,
0.1877885115218959,
10.468410779904
],
[
1.400734945842883,
0.1877885115218959,
8.212370220096
],
[
3.1216950537842054,
4.772812490218803,
4.241483779904001
],
[
0.6672515537842056,
4.772812490218803,
1.9854432200960004
],
[
2.... | [
[
4.908887,
0,
3.0058263759630267e-16
],
[
-0.38645700037291186,
4.9606010017407,
3.0466957481867214e-16
],
[
0,
0,
12.453854
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.69294 | 3.4488 | 0.021137 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-1189719 | mp-1189719 | Er3Tl2Cu5S8 | # generated using pymatgen
data_Er3Tl2Cu5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18413174
_cell_length_b 7.18413174
_cell_length_c 14.42163744
_cell_angle_alpha 69.58197486
_cell_angle_beta 69.58197486
_cell_angle_gamma 31.56722596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tl2Cu5S8
_chemical_formula_sum 'Er3 Tl2 Cu5 S8'
_cell_volume 363.14536919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03709300 0.03709300 0.59227000 1
Er Er1 1 0.33380200 0.33380200 0.82725800 1
Er Er2 1 0.19708300 0.19708300 0.21280200 1
Tl Tl3 1 0.99988400 0.99988400 0.99963800 1
Tl Tl4 1 0.37152700 0.37152700 0.41375500 1
Cu Cu5 1 0.71753900 0.71753900 0.01820000 1
Cu Cu6 1 0.65675300 0.65675300 0.40702200 1
Cu Cu7 1 0.97914900 0.97914900 0.20898300 1
Cu Cu8 1 0.78715200 0.78715200 0.66249700 1
Cu Cu9 1 0.58561700 0.58561700 0.75734200 1
S S10 1 0.57514400 0.57514400 0.16918700 1
S S11 1 0.31248700 0.31248700 0.01669600 1
S S12 1 0.69539300 0.69539300 0.84960500 1
S S13 1 0.80449000 0.80449000 0.25833200 1
S S14 1 0.06233800 0.06233800 0.40168300 1
S S15 1 0.67524300 0.67524300 0.57137800 1
S S16 1 0.38629100 0.38629100 0.62741200 1
S S17 1 0.98512600 0.98512600 0.79246000 1
| # generated using pymatgen
data_Er3Tl2Cu5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82652001
_cell_length_b 3.90824000
_cell_length_c 14.42163744
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.25602345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tl2Cu5S8
_chemical_formula_sum 'Er6 Tl4 Cu10 S16'
_cell_volume 726.29073933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03709300 0.00000000 0.40773000 1.0
Er Er1 1 0.83380200 0.50000000 0.17274200 1.0
Er Er2 1 0.19708300 0.00000000 0.78719800 1.0
Er Er3 1 0.53709300 0.50000000 0.40773000 1.0
Er Er4 1 0.33380200 0.00000000 0.17274200 1.0
Er Er5 1 0.69708300 0.50000000 0.78719800 1.0
Tl Tl6 1 0.99988400 0.00000000 0.00036200 1.0
Tl Tl7 1 0.87152700 0.50000000 0.58624500 1.0
Tl Tl8 1 0.49988400 0.50000000 0.00036200 1.0
Tl Tl9 1 0.37152700 0.00000000 0.58624500 1.0
Cu Cu10 1 0.21753900 0.50000000 0.98180000 1.0
Cu Cu11 1 0.15675300 0.50000000 0.59297800 1.0
Cu Cu12 1 0.97914900 0.00000000 0.79101700 1.0
Cu Cu13 1 0.78715200 0.00000000 0.33750300 1.0
Cu Cu14 1 0.08561700 0.50000000 0.24265800 1.0
Cu Cu15 1 0.71753900 0.00000000 0.98180000 1.0
Cu Cu16 1 0.65675300 0.00000000 0.59297800 1.0
Cu Cu17 1 0.47914900 0.50000000 0.79101700 1.0
Cu Cu18 1 0.28715200 0.50000000 0.33750300 1.0
Cu Cu19 1 0.58561700 0.00000000 0.24265800 1.0
S S20 1 0.07514400 0.50000000 0.83081300 1.0
S S21 1 0.31248700 0.00000000 0.98330400 1.0
S S22 1 0.69539300 0.00000000 0.15039500 1.0
S S23 1 0.30449000 0.50000000 0.74166800 1.0
S S24 1 0.06233800 0.00000000 0.59831700 1.0
S S25 1 0.17524300 0.50000000 0.42862200 1.0
S S26 1 0.88629100 0.50000000 0.37258800 1.0
S S27 1 0.98512600 0.00000000 0.20754000 1.0
S S28 1 0.57514400 0.00000000 0.83081300 1.0
S S29 1 0.81248700 0.50000000 0.98330400 1.0
S S30 1 0.19539300 0.50000000 0.15039500 1.0
S S31 1 0.80449000 0.00000000 0.74166800 1.0
S S32 1 0.56233800 0.50000000 0.59831700 1.0
S S33 1 0.67524300 0.00000000 0.42862200 1.0
S S34 1 0.38629100 0.00000000 0.37258800 1.0
S S35 1 0.48512600 0.50000000 0.20754000 1.0
| [
[
0.7476370727974812,
2.2879687792440158,
8.503421836026902
],
[
2.2061769356906065,
3.4650300206562363,
12.078950176650627
],
[
1.4742614515323975,
2.6960309441747836,
3.466548160109239
],
[
3.868823513426427,
0.004074585226752463,
14.239635072496057
],... | [
[
3.868196301632404,
0,
0.5580298247178624
],
[
1.8113174495149973,
6.859571088803922,
1.130116114566673
],
[
0,
0,
13.685953005253712
]
] | [
68,
68,
68,
81,
81,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.252219 | 1.2917 | 0 | 8 | 8 | [
"Cu",
"Er",
"S",
"Tl"
] |
mp-1105171 | mp-1105171 | Ce5(FeB3)2 | # generated using pymatgen
data_Ce5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31400137
_cell_length_b 5.31400200
_cell_length_c 8.52907023
_cell_angle_alpha 71.84896633
_cell_angle_beta 71.84896707
_cell_angle_gamma 59.99999608
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5(FeB3)2
_chemical_formula_sum 'Ce5 Fe2 B6'
_cell_volume 194.61941616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.74722000 0.74722000 0.75834000 1
Ce Ce2 1 0.25278000 0.25278000 0.24166000 1
Ce Ce3 1 0.58578600 0.58578600 0.24264100 1
Ce Ce4 1 0.41421400 0.41421400 0.75735900 1
Fe Fe5 1 0.88317700 0.88317700 0.35047100 1
Fe Fe6 1 0.11682300 0.11682300 0.64953000 1
B B7 1 0.50000000 0.16821100 0.50000000 1
B B8 1 0.83178900 0.50000000 0.50000000 1
B B9 1 0.16821100 0.83178900 0.50000000 1
B B10 1 0.16821100 0.50000000 0.50000000 1
B B11 1 0.83178900 0.16821100 0.50000000 1
B B12 1 0.50000000 0.83178900 0.50000000 1
| # generated using pymatgen
data_Ce5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31400137
_cell_length_b 5.31400137
_cell_length_c 23.87445300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5(FeB3)2
_chemical_formula_sum 'Ce15 Fe6 B18'
_cell_volume 583.85820230
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.33333333 0.66666667 0.91944600 1.0
Ce Ce2 1 0.00000000 0.00000000 0.74722067 1.0
Ce Ce3 1 0.66666667 0.33333333 0.74754633 1.0
Ce Ce4 1 0.66666667 0.33333333 0.91912033 1.0
Ce Ce5 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce6 1 0.00000000 0.00000000 0.25277933 1.0
Ce Ce7 1 0.66666667 0.33333333 0.08055400 1.0
Ce Ce8 1 0.33333333 0.66666667 0.08087967 1.0
Ce Ce9 1 0.33333333 0.66666667 0.25245367 1.0
Ce Ce10 1 0.33333333 0.66666667 0.66666667 1.0
Ce Ce11 1 0.66666667 0.33333333 0.58611267 1.0
Ce Ce12 1 0.33333333 0.66666667 0.41388733 1.0
Ce Ce13 1 0.00000000 0.00000000 0.41421300 1.0
Ce Ce14 1 0.00000000 0.00000000 0.58578700 1.0
Fe Fe15 1 0.33333333 0.66666667 0.78348967 1.0
Fe Fe16 1 0.00000000 0.00000000 0.88317700 1.0
Fe Fe17 1 0.00000000 0.00000000 0.11682300 1.0
Fe Fe18 1 0.66666667 0.33333333 0.21651033 1.0
Fe Fe19 1 0.66666667 0.33333333 0.45015633 1.0
Fe Fe20 1 0.33333333 0.66666667 0.54984367 1.0
B B21 1 0.33487667 0.00154333 0.83333333 1.0
B B22 1 0.99845667 0.33333333 0.83333333 1.0
B B23 1 0.66666667 0.66512333 0.83333333 1.0
B B24 1 0.33487667 0.33333333 0.83333333 1.0
B B25 1 0.66666667 0.00154333 0.83333333 1.0
B B26 1 0.99845667 0.66512333 0.83333333 1.0
B B27 1 0.00154333 0.33487667 0.16666667 1.0
B B28 1 0.66512333 0.66666667 0.16666667 1.0
B B29 1 0.33333333 0.99845667 0.16666667 1.0
B B30 1 0.00154333 0.66666667 0.16666667 1.0
B B31 1 0.33333333 0.33487667 0.16666667 1.0
B B32 1 0.66512333 0.99845667 0.16666667 1.0
B B33 1 0.66821000 0.66821000 0.50000000 1.0
B B34 1 0.33179000 0.00000000 0.50000000 1.0
B B35 1 0.00000000 0.33179000 0.50000000 1.0
B B36 1 0.66821000 0.00000000 0.50000000 1.0
B B37 1 0.00000000 0.66821000 0.50000000 1.0
B B38 1 0.33179000 0.33179000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8460521618905277,
1.1422805645278151,
2.898056008280476
],
[
5.456947133506765,
3.3765918325281827,
8.941880969479142
],
[
3.0250045501436937,
1.8717802110741524,
7.830975459379073
],
[
4.277994745253598,
2.6470921859818444,
... | [
[
5.049569998305936,
0,
1.65543350461823
],
[
2.253429297091357,
4.518872397055998,
1.655433243141387
],
[
0,
0,
8.52907023
]
] | [
58,
58,
58,
58,
58,
26,
26,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.446058 | 0 | 0 | 166 | 166 | [
"B",
"Ce",
"Fe"
] |
mp-11356 | mp-11356 | La3Co2Sn7 | # generated using pymatgen
data_La3Co2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07998533
_cell_length_b 14.07998533
_cell_length_c 4.64500000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.00070032
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Co2Sn7
_chemical_formula_sum 'La3 Co2 Sn7'
_cell_volume 299.78964209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
La La1 1 0.18455900 0.81544100 0.00000000 1
La La2 1 0.81544100 0.18455900 0.00000000 1
Co Co3 1 0.62727100 0.37272900 0.50000000 1
Co Co4 1 0.37272900 0.62727100 0.50000000 1
Sn Sn5 1 0.71737200 0.28262800 0.50000000 1
Sn Sn6 1 0.28262800 0.71737200 0.50000000 1
Sn Sn7 1 0.59014700 0.40985300 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.40985300 0.59014700 0.00000000 1
Sn Sn10 1 0.90968200 0.09031800 0.50000000 1
Sn Sn11 1 0.09031800 0.90968200 0.50000000 1
| # generated using pymatgen
data_La3Co2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64756600
_cell_length_b 27.77380201
_cell_length_c 4.64500000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Co2Sn7
_chemical_formula_sum 'La6 Co4 Sn14'
_cell_volume 599.57928438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.31544100 0.00000000 1.0
La La2 1 0.00000000 0.18455900 0.00000000 1.0
La La3 1 0.00000000 0.50000000 0.50000000 1.0
La La4 1 0.00000000 0.81544100 0.00000000 1.0
La La5 1 0.50000000 0.68455900 0.00000000 1.0
Co Co6 1 0.00000000 0.37272900 0.50000000 1.0
Co Co7 1 0.50000000 0.12727100 0.50000000 1.0
Co Co8 1 0.50000000 0.87272900 0.50000000 1.0
Co Co9 1 0.00000000 0.62727100 0.50000000 1.0
Sn Sn10 1 0.00000000 0.28262800 0.50000000 1.0
Sn Sn11 1 0.50000000 0.21737200 0.50000000 1.0
Sn Sn12 1 0.00000000 0.40985300 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn14 1 0.50000000 0.09014700 0.00000000 1.0
Sn Sn15 1 0.00000000 0.09031800 0.50000000 1.0
Sn Sn16 1 0.50000000 0.40968200 0.50000000 1.0
Sn Sn17 1 0.50000000 0.78262800 0.50000000 1.0
Sn Sn18 1 0.00000000 0.71737200 0.50000000 1.0
Sn Sn19 1 0.50000000 0.90985300 0.00000000 1.0
Sn Sn20 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn21 1 0.00000000 0.59014700 0.00000000 1.0
Sn Sn22 1 0.50000000 0.59031800 0.50000000 1.0
Sn Sn23 1 0.00000000 0.90968200 0.50000000 1.0
| [
[
2.3225000000000007,
2.2919160581851674,
13.696464516175121
],
[
4.645000000000001,
3.737844644805142,
8.257332113068717
],
[
4.645,
0.8459874715651933,
5.055611589281527
],
[
2.3225000000000002,
1.708527160902599,
10.210139045298872
],
[
2.322500... | [
[
4.645,
0,
2.8442421910197275e-16
],
[
1.7549516161871538e-15,
4.583832116370335,
-0.7670416276497531
],
[
0,
0,
14.079985329999998
]
] | [
57,
57,
57,
27,
27,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.575056 | 0 | 0 | 65 | 65 | [
"Co",
"La",
"Sn"
] |
mp-1106063 | mp-1106063 | Pr7Pt3 | # generated using pymatgen
data_Pr7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54456900
_cell_length_b 10.24738849
_cell_length_c 10.24738849
_cell_angle_alpha 119.85726920
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Pt3
_chemical_formula_sum 'Pr14 Pt6'
_cell_volume 596.02011112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45787500 0.33335900 0.66664100 1
Pr Pr1 1 0.95787500 0.66664100 0.33335900 1
Pr Pr2 1 0.24847100 0.12715800 0.87284200 1
Pr Pr3 1 0.24791500 0.74618600 0.87313200 1
Pr Pr4 1 0.24791500 0.12686800 0.25381400 1
Pr Pr5 1 0.74847100 0.87284200 0.12715800 1
Pr Pr6 1 0.74791500 0.25381400 0.12686800 1
Pr Pr7 1 0.74791500 0.87313200 0.74618600 1
Pr Pr8 1 0.44152600 0.53775300 0.46224700 1
Pr Pr9 1 0.44120900 0.92441000 0.46229100 1
Pr Pr10 1 0.44120900 0.53770900 0.07559000 1
Pr Pr11 1 0.94152600 0.46224700 0.53775300 1
Pr Pr12 1 0.94120900 0.07559000 0.53770900 1
Pr Pr13 1 0.94120900 0.46229100 0.92441000 1
Pt Pt14 1 0.18911300 0.81084400 0.18915600 1
Pt Pt15 1 0.18888300 0.37830100 0.18936300 1
Pt Pt16 1 0.18888300 0.81063700 0.62169900 1
Pt Pt17 1 0.68911300 0.18915600 0.81084400 1
Pt Pt18 1 0.68888300 0.62169900 0.81063700 1
Pt Pt19 1 0.68888300 0.18936300 0.37830100 1
| # generated using pymatgen
data_Pr7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24738849
_cell_length_b 10.24738849
_cell_length_c 6.54456900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Pt3
_chemical_formula_sum 'Pr14 Pt6'
_cell_volume 595.16596087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.45787500 1.0
Pr Pr1 1 0.66666667 0.33333333 0.95787500 1.0
Pr Pr2 1 0.12705450 0.87294550 0.24847100 1.0
Pr Pr3 1 0.74589100 0.87294550 0.24847100 1.0
Pr Pr4 1 0.12705450 0.25410900 0.24847100 1.0
Pr Pr5 1 0.87294550 0.12705450 0.74847100 1.0
Pr Pr6 1 0.25410900 0.12705450 0.74847100 1.0
Pr Pr7 1 0.87294550 0.74589100 0.74847100 1.0
Pr Pr8 1 0.53764950 0.46235050 0.44152600 1.0
Pr Pr9 1 0.92470100 0.46235050 0.44152600 1.0
Pr Pr10 1 0.53764950 0.07529900 0.44152600 1.0
Pr Pr11 1 0.46235050 0.53764950 0.94152600 1.0
Pr Pr12 1 0.07529900 0.53764950 0.94152600 1.0
Pr Pr13 1 0.46235050 0.92470100 0.94152600 1.0
Pt Pt14 1 0.81074050 0.18925950 0.18911300 1.0
Pt Pt15 1 0.37851900 0.18925950 0.18911300 1.0
Pt Pt16 1 0.81074050 0.62148100 0.18911300 1.0
Pt Pt17 1 0.18925950 0.81074050 0.68911300 1.0
Pt Pt18 1 0.62148100 0.81074050 0.68911300 1.0
Pt Pt19 1 0.18925950 0.37851900 0.68911300 1.0
| [
[
2.996594530875,
2.9624116516428014,
5.131068690943337
],
[
6.268879030875,
5.924823303285603,
0.014748891886674234
],
[
1.626135603999,
1.1300830223987859,
8.295645510974659
],
[
1.6224968236349995,
6.631530302078207,
5.140602018113134
],
[
1.622... | [
[
6.544569,
0,
4.007392738824497e-16
],
[
-5.441861920411771e-16,
8.887234954928404,
-5.1015709071699895
],
[
0,
0,
10.24738849
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.721943 | 0 | 0 | 186 | 186 | [
"Pr",
"Pt"
] |
mp-763331 | mp-763331 | LiMn2F5 | # generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65629394
_cell_length_b 5.65629394
_cell_length_c 10.49180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.27811296
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F5
_chemical_formula_sum 'Li2 Mn4 F10'
_cell_volume 227.73281739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82335300 0.17664700 0.25000000 1
Li Li1 1 0.17664700 0.82335300 0.75000000 1
Mn Mn2 1 0.86062500 0.13937500 0.56951800 1
Mn Mn3 1 0.86062500 0.13937500 0.93048200 1
Mn Mn4 1 0.13937500 0.86062500 0.06951800 1
Mn Mn5 1 0.13937500 0.86062500 0.43048200 1
F F6 1 0.69009700 0.30990300 0.43266000 1
F F7 1 0.94657100 0.05342900 0.11586100 1
F F8 1 0.94657100 0.05342900 0.38413900 1
F F9 1 0.69009700 0.30990300 0.06734000 1
F F10 1 0.76430300 0.23569700 0.75000000 1
F F11 1 0.23569700 0.76430300 0.25000000 1
F F12 1 0.05342900 0.94657100 0.61586100 1
F F13 1 0.30990300 0.69009700 0.56734000 1
F F14 1 0.30990300 0.69009700 0.93266000 1
F F15 1 0.05342900 0.94657100 0.88413900 1
| # generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12052000
_cell_length_b 10.53546200
_cell_length_c 10.49180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F5
_chemical_formula_sum 'Li4 Mn8 F20'
_cell_volume 455.46563452
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.17664700 0.75000000 1.0
Li Li1 1 0.50000000 0.32335300 0.25000000 1.0
Li Li2 1 0.50000000 0.67664700 0.75000000 1.0
Li Li3 1 0.00000000 0.82335300 0.25000000 1.0
Mn Mn4 1 0.00000000 0.13937500 0.06951800 1.0
Mn Mn5 1 0.00000000 0.13937500 0.43048200 1.0
Mn Mn6 1 0.50000000 0.36062500 0.56951800 1.0
Mn Mn7 1 0.50000000 0.36062500 0.93048200 1.0
Mn Mn8 1 0.50000000 0.63937500 0.06951800 1.0
Mn Mn9 1 0.50000000 0.63937500 0.43048200 1.0
Mn Mn10 1 0.00000000 0.86062500 0.56951800 1.0
Mn Mn11 1 0.00000000 0.86062500 0.93048200 1.0
F F12 1 0.00000000 0.30990300 0.93266000 1.0
F F13 1 0.00000000 0.05342900 0.61586100 1.0
F F14 1 0.00000000 0.05342900 0.88413900 1.0
F F15 1 0.00000000 0.30990300 0.56734000 1.0
F F16 1 0.00000000 0.23569700 0.25000000 1.0
F F17 1 0.50000000 0.26430300 0.75000000 1.0
F F18 1 0.50000000 0.44657100 0.11586100 1.0
F F19 1 0.50000000 0.19009700 0.06734000 1.0
F F20 1 0.50000000 0.19009700 0.43266000 1.0
F F21 1 0.50000000 0.44657100 0.38413900 1.0
F F22 1 0.50000000 0.80990300 0.93266000 1.0
F F23 1 0.50000000 0.55342900 0.61586100 1.0
F F24 1 0.50000000 0.55342900 0.88413900 1.0
F F25 1 0.50000000 0.80990300 0.56734000 1.0
F F26 1 0.50000000 0.73569700 0.25000000 1.0
F F27 1 0.00000000 0.76430300 0.75000000 1.0
F F28 1 0.00000000 0.94657100 0.11586100 1.0
F F29 1 0.00000000 0.69009700 0.06734000 1.0
F F30 1 0.00000000 0.69009700 0.43266000 1.0
F F31 1 0.00000000 0.94657100 0.38413900 1.0
| [
[
2.330995473207295e-16,
1.86105775529471,
7.86885
],
[
2.0602599995601003,
3.4066732429523863,
2.6229500000000012
],
[
4.0701610972817013e-16,
1.4683800157613782,
4.5165310476
],
[
4.0701610972817013e-16,
1.4683800157613782,
0.7293689523999999
],
[
... | [
[
4.120519999120201,
0,
1.1672483166775958e-15
],
[
-2.0602599995601003,
5.267730998247096,
3.463481134328786e-16
],
[
0,
0,
10.4918
]
] | [
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.980561 | 3.0784 | 0.037168 | 63 | 63 | [
"F",
"Li",
"Mn"
] |
mp-570205 | mp-570205 | PrSe2 | # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22773000
_cell_length_b 8.48764400
_cell_length_c 8.61260249
_cell_angle_alpha 89.79807469
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe2
_chemical_formula_sum 'Pr4 Se8'
_cell_volume 309.04811928
_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 0.27809200 0.62667500 0.72546700 1
Pr Pr1 1 0.72190800 0.37332500 0.27453300 1
Pr Pr2 1 0.77809200 0.87332500 0.27453300 1
Pr Pr3 1 0.22190800 0.12667500 0.72546700 1
Se Se4 1 0.31663500 0.88152100 0.00201000 1
Se Se5 1 0.75692500 0.87475400 0.63225800 1
Se Se6 1 0.18336500 0.38152100 0.00201000 1
Se Se7 1 0.81663500 0.61847900 0.99799000 1
Se Se8 1 0.25692500 0.62524600 0.36774200 1
Se Se9 1 0.68336500 0.11847900 0.99799000 1
Se Se10 1 0.74307500 0.37475400 0.63225800 1
Se Se11 1 0.24307500 0.12524600 0.36774200 1
| # generated using pymatgen
data_PrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48764400
_cell_length_b 4.22773000
_cell_length_c 8.61260249
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20192531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe2
_chemical_formula_sum 'Pr4 Se8'
_cell_volume 309.04811942
_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 0.37332500 0.27809200 0.72546700 1.0
Pr Pr1 1 0.62667500 0.72190800 0.27453300 1.0
Pr Pr2 1 0.12667500 0.77809200 0.27453300 1.0
Pr Pr3 1 0.87332500 0.22190800 0.72546700 1.0
Se Se4 1 0.11847900 0.31663500 0.00201000 1.0
Se Se5 1 0.12524600 0.75692500 0.63225800 1.0
Se Se6 1 0.61847900 0.18336500 0.00201000 1.0
Se Se7 1 0.38152100 0.81663500 0.99799000 1.0
Se Se8 1 0.37475400 0.25692500 0.36774200 1.0
Se Se9 1 0.88152100 0.68336500 0.99799000 1.0
Se Se10 1 0.62524600 0.74307500 0.63225800 1.0
Se Se11 1 0.87475400 0.24307500 0.36774200 1.0
| [
[
1.1756978911599998,
5.3189612716648655,
6.266904378665437
],
[
3.05203210884,
3.168630018341702,
2.3756107264103314
],
[
3.2895628911599997,
7.412425663344987,
2.3905670339482152
],
[
0.9381671088399999,
1.075165626661582,
6.251948071127553
],
[
... | [
[
4.22773,
0,
2.58873800607962e-16
],
[
-5.197150752888749e-16,
8.487591290006568,
0.029912615075767545
],
[
0,
0,
8.61260249
]
] | [
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.94564 | 0.0009 | 0 | 14 | 14 | [
"Pr",
"Se"
] |
mp-571210 | mp-571210 | YGaI | # generated using pymatgen
data_YGaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20897228
_cell_length_b 4.20897228
_cell_length_c 12.24278500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000441
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaI
_chemical_formula_sum 'Y2 Ga2 I2'
_cell_volume 187.82913840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83482400 1
Y Y1 1 0.00000000 0.00000000 0.16517600 1
Ga Ga2 1 0.33333300 0.66666700 0.97172300 1
Ga Ga3 1 0.66666700 0.33333300 0.02827700 1
I I4 1 0.66666700 0.33333300 0.67090200 1
I I5 1 0.33333300 0.66666700 0.32909800 1
| # generated using pymatgen
data_YGaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20897228
_cell_length_b 4.20897228
_cell_length_c 12.24278500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaI
_chemical_formula_sum 'Y2 Ga2 I2'
_cell_volume 187.82914669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83482400 1.0
Y Y1 1 0.00000000 0.00000000 0.16517600 1.0
Ga Ga2 1 0.33333333 0.66666667 0.97172300 1.0
Ga Ga3 1 0.66666667 0.33333333 0.02827700 1.0
I I4 1 0.66666667 0.33333333 0.67090200 1.0
I I5 1 0.33333333 0.66666667 0.32909800 1.0
| [
[
0,
0,
2.0222142551599984
],
[
0,
0,
10.22057074484
],
[
2.1044859997210006,
1.2150256664315413,
0.34618923144499947
],
[
2.1431108741561587e-16,
2.430051332863083,
11.896595768555
],
[
2.1431108741561587e-16,
2.430051332863083,
4.02907605... | [
[
4.208971999442,
0,
1.1923047290974922e-15
],
[
-2.1044859997209997,
3.6450769992946244,
2.5772522152009687e-16
],
[
0,
0,
12.242785
]
] | [
39,
39,
31,
31,
53,
53
] | [
1,
1,
1
] | -1.18536 | 0 | 0 | 164 | 164 | [
"Ga",
"I",
"Y"
] |
mp-862851 | mp-862851 | PaI3 | # generated using pymatgen
data_PaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43451931
_cell_length_b 11.43451931
_cell_length_c 3.99691200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaI3
_chemical_formula_sum 'Pa2 I6'
_cell_volume 452.57552096
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
I I2 1 0.78863700 0.21136300 0.75000000 1
I I3 1 0.42272700 0.21136300 0.75000000 1
I I4 1 0.78863700 0.57727300 0.75000000 1
I I5 1 0.21136300 0.78863700 0.25000000 1
I I6 1 0.57727300 0.78863700 0.25000000 1
I I7 1 0.21136300 0.42272700 0.25000000 1
| # generated using pymatgen
data_PaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43451931
_cell_length_b 11.43451931
_cell_length_c 3.99691200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaI3
_chemical_formula_sum 'Pa2 I6'
_cell_volume 452.57550291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Pa Pa1 1 0.33333333 0.66666667 0.75000000 1.0
I I2 1 0.78863700 0.21136300 0.75000000 1.0
I I3 1 0.42272600 0.21136300 0.75000000 1.0
I I4 1 0.78863700 0.57727400 0.75000000 1.0
I I5 1 0.21136300 0.78863700 0.25000000 1.0
I I6 1 0.57727400 0.78863700 0.25000000 1.0
I I7 1 0.21136300 0.42272600 0.25000000 1.0
| [
[
2.9976840000000013,
3.300861534220519,
5.717259423980287
],
[
0.9992280000000021,
6.6017230684410375,
-4.620394242655649e-7
],
[
0.9992280000000003,
2.0930399893723544,
3.6252513108922364
],
[
0.9992280000000022,
5.716494721332245,
5.717253537656018
],... | [
[
3.996912,
0,
2.4474027436368227e-16
],
[
3.7912725448226e-15,
9.902584602661557,
-5.717260348059137
],
[
0,
0,
11.43451931
]
] | [
91,
91,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.153464 | 0 | 0 | 194 | 194 | [
"I",
"Pa"
] |
mp-9760 | mp-9760 | BaTb2PdO5 | # generated using pymatgen
data_BaTb2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61164600
_cell_length_b 6.61164600
_cell_length_c 5.93166600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTb2PdO5
_chemical_formula_sum 'Ba2 Tb4 Pd2 O10'
_cell_volume 259.29603387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.67403800 0.17403800 0.50000000 1
Tb Tb3 1 0.17403800 0.32596200 0.50000000 1
Tb Tb4 1 0.82596200 0.67403800 0.50000000 1
Tb Tb5 1 0.32596200 0.82596200 0.50000000 1
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.14052000 0.64052000 0.25918400 1
O O11 1 0.85948000 0.35948000 0.25918400 1
O O12 1 0.35948000 0.14052000 0.25918400 1
O O13 1 0.64052000 0.85948000 0.25918400 1
O O14 1 0.14052000 0.64052000 0.74081600 1
O O15 1 0.64052000 0.85948000 0.74081600 1
O O16 1 0.85948000 0.35948000 0.74081600 1
O O17 1 0.35948000 0.14052000 0.74081600 1
| # generated using pymatgen
data_BaTb2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61164600
_cell_length_b 6.61164600
_cell_length_c 5.93166600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTb2PdO5
_chemical_formula_sum 'Ba2 Tb4 Pd2 O10'
_cell_volume 259.29603387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb2 1 0.17403800 0.67403800 0.50000000 1.0
Tb Tb3 1 0.32596200 0.17403800 0.50000000 1.0
Tb Tb4 1 0.67403800 0.82596200 0.50000000 1.0
Tb Tb5 1 0.82596200 0.32596200 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
O O10 1 0.64052000 0.14052000 0.25918400 1.0
O O11 1 0.35948000 0.85948000 0.25918400 1.0
O O12 1 0.14052000 0.35948000 0.25918400 1.0
O O13 1 0.85948000 0.64052000 0.25918400 1.0
O O14 1 0.64052000 0.14052000 0.74081600 1.0
O O15 1 0.85948000 0.64052000 0.74081600 1.0
O O16 1 0.35948000 0.85948000 0.74081600 1.0
O O17 1 0.14052000 0.35948000 0.74081600 1.0
| [
[
5.931666,
3.305823,
3.3058230000000006
],
[
0,
0,
0
],
[
2.9658329999999995,
4.456500646548,
1.1506776465480004
],
[
2.965833,
1.150677646548,
2.1551453534519998
],
[
2.9658329999999995,
5.460968353452,
4.456500646548001
],
[
2.96... | [
[
5.931666,
0,
3.632097890255592e-16
],
[
-4.0484655554977007e-16,
6.611646,
4.0484655554977007e-16
],
[
0,
0,
6.611646
]
] | [
56,
56,
65,
65,
65,
65,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.057118 | 2.1174 | 0.004387 | 127 | 127 | [
"Ba",
"O",
"Pd",
"Tb"
] |
mp-3828 | mp-3828 | BaAl2O4 | # generated using pymatgen
data_BaAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26727975
_cell_length_b 5.26727975
_cell_length_c 8.98096200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999686
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2O4
_chemical_formula_sum 'Ba2 Al4 O8'
_cell_volume 215.78749512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.75000000 1
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1
Al Al2 1 0.66666700 0.33333300 0.55412400 1
Al Al3 1 0.33333300 0.66666700 0.05412400 1
Al Al4 1 0.33333300 0.66666700 0.44587600 1
Al Al5 1 0.66666700 0.33333300 0.94587600 1
O O6 1 0.33333300 0.66666700 0.25000000 1
O O7 1 0.66666700 0.33333300 0.75000000 1
O O8 1 0.00000000 0.64430700 0.50000000 1
O O9 1 0.35569300 0.35569300 0.50000000 1
O O10 1 0.64430700 0.00000000 0.50000000 1
O O11 1 0.35569300 0.00000000 0.00000000 1
O O12 1 0.00000000 0.35569300 0.00000000 1
O O13 1 0.64430700 0.64430700 0.00000000 1
| # generated using pymatgen
data_BaAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26727975
_cell_length_b 5.26727975
_cell_length_c 8.98096200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2O4
_chemical_formula_sum 'Ba2 Al4 O8'
_cell_volume 215.78748830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Al Al2 1 0.66666667 0.33333333 0.55412400 1.0
Al Al3 1 0.33333333 0.66666667 0.05412400 1.0
Al Al4 1 0.33333333 0.66666667 0.44587600 1.0
Al Al5 1 0.66666667 0.33333333 0.94587600 1.0
O O6 1 0.33333333 0.66666667 0.25000000 1.0
O O7 1 0.66666667 0.33333333 0.75000000 1.0
O O8 1 0.00000000 0.64430700 0.50000000 1.0
O O9 1 0.35569300 0.35569300 0.50000000 1.0
O O10 1 0.64430700 0.00000000 0.50000000 1.0
O O11 1 0.35569300 0.00000000 0.00000000 1.0
O O12 1 0.00000000 0.35569300 0.00000000 1.0
O O13 1 0.64430700 0.64430700 0.00000000 1.0
| [
[
0,
0,
2.2452405
],
[
0,
0,
6.7357215
],
[
3.1950886381065433e-16,
3.0410653334488105,
4.004395412712001
],
[
2.6336399999954003,
1.5205326667244052,
8.494876412712001
],
[
2.6336399999954003,
1.5205326667244052,
4.976566587288001
],
[... | [
[
5.267279999990801,
0,
1.4920989862375566e-15
],
[
-2.6336399999954003,
4.561598000173216,
3.225278643025585e-16
],
[
0,
0,
8.980962
]
] | [
56,
56,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.444501 | 3.9484 | 0.00365 | 182 | 182 | [
"Al",
"Ba",
"O"
] |
mp-1224707 | mp-1224707 | Fe2AsP | # generated using pymatgen
data_Fe2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15826800
_cell_length_b 5.30109900
_cell_length_c 5.91243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2AsP
_chemical_formula_sum 'Fe4 As2 P2'
_cell_volume 98.98777625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.49687500 0.04343000 1
Fe Fe1 1 0.50000000 0.99687500 0.95657000 1
Fe Fe2 1 0.00000000 0.49498500 0.44177400 1
Fe Fe3 1 0.00000000 0.99498500 0.55822600 1
As As4 1 0.50000000 0.30725400 0.67927600 1
As As5 1 0.50000000 0.80725400 0.32072400 1
P P6 1 0.00000000 0.70088600 0.82426500 1
P P7 1 0.00000000 0.20088600 0.17573500 1
| # generated using pymatgen
data_Fe2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15826800
_cell_length_b 5.30109900
_cell_length_c 5.91243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2AsP
_chemical_formula_sum 'Fe4 As2 P2'
_cell_volume 98.98777625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.49687500 0.95657000 1.0
Fe Fe1 1 0.50000000 0.99687500 0.04343000 1.0
Fe Fe2 1 0.00000000 0.49498500 0.55822600 1.0
Fe Fe3 1 0.00000000 0.99498500 0.44177400 1.0
As As4 1 0.50000000 0.30725400 0.32072400 1.0
As As5 1 0.50000000 0.80725400 0.67927600 1.0
P P6 1 0.00000000 0.70088600 0.17573500 1.0
P P7 1 0.00000000 0.20088600 0.82426500 1.0
| [
[
1.5791339999999998,
2.633983565625,
0.2567772257700003
],
[
1.5791339999999998,
5.284533065624999,
5.65566177423
],
[
-1.6067148559681083e-16,
2.623964488515,
2.611961826786
],
[
-3.229708336546417e-16,
5.274513988514999,
3.3004771732140004
],
[
... | [
[
3.158268,
0,
1.9338813985247565e-16
],
[
-3.2459869611566175e-16,
5.301099,
3.2459869611566175e-16
],
[
0,
0,
5.912439
]
] | [
26,
26,
26,
26,
33,
33,
15,
15
] | [
1,
1,
1
] | -0.376439 | 0 | 0.044086 | 26 | 26 | [
"As",
"Fe",
"P"
] |
mp-755284 | mp-755284 | Cr4OF11 | # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05681736
_cell_length_b 5.36117972
_cell_length_c 8.80062834
_cell_angle_alpha 74.05356005
_cell_angle_beta 90.47428214
_cell_angle_gamma 61.41682168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 198.67140756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77204200 0.48622100 0.25587200 1
Cr Cr1 1 0.47987200 0.01387600 0.49190600 1
Cr Cr2 1 0.24525100 0.50291000 0.74959900 1
Cr Cr3 1 0.00290500 0.99747400 0.00181400 1
O O4 1 0.18690300 0.25002200 0.31308100 1
F F5 1 0.80767100 0.75611800 0.68040200 1
F F6 1 0.81471300 0.74972600 0.06707600 1
F F7 1 0.74497600 0.74955200 0.37618100 1
F F8 1 0.75542300 0.25075600 0.12623100 1
F F9 1 0.68584100 0.24998100 0.81392700 1
F F10 1 0.68487500 0.24852500 0.43703500 1
F F11 1 0.31304700 0.75098400 0.56353500 1
F F12 1 0.32419800 0.74424700 0.18730600 1
F F13 1 0.24652400 0.74914200 0.87553800 1
F F14 1 0.24992000 0.25060000 0.62484800 1
F F15 1 0.18583700 0.24986800 0.93564900 1
| # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05681736
_cell_length_b 5.32658144
_cell_length_c 8.89727270
_cell_angle_alpha 71.49525913
_cell_angle_beta 74.22378492
_cell_angle_gamma 62.10754500
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 198.67140776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74173700 0.74209300 0.74412800 1.0
Cr Cr1 1 0.50625200 0.50578200 0.50809400 1.0
Cr Cr2 1 0.25183900 0.25250900 0.25040100 1.0
Cr Cr3 1 0.99962100 0.99928800 0.99818600 1.0
O O4 1 0.56307500 0.56310300 0.68691900 1.0
F F5 1 0.43621100 0.43652000 0.31959800 1.0
F F6 1 0.43556100 0.81680200 0.93292400 1.0
F F7 1 0.50547200 0.12573300 0.62381900 1.0
F F8 1 0.99382100 0.37698700 0.87376900 1.0
F F9 1 0.06417800 0.06390800 0.18607300 1.0
F F10 1 0.06660000 0.68556000 0.56296500 1.0
F F11 1 0.93596900 0.31451900 0.43646500 1.0
F F12 1 0.93155500 0.93155300 0.81269400 1.0
F F13 1 0.00433400 0.62468000 0.12446200 1.0
F F14 1 0.49948000 0.87544800 0.37515200 1.0
F F15 1 0.56429500 0.18551700 0.06435100 1.0
| [
[
2.5798038212129035,
2.2936948993498123,
7.337867738697023
],
[
4.941696258545171,
4.402413467515088,
5.9859770642923715
],
[
5.015665077829114,
2.2191891796235312,
2.9879862397518857
],
[
0.008179413298161287,
0.011276975734231927,
8.788506204099782
],... | [
[
5.0566441100693575,
0,
0.04185876847520845
],
[
2.4793923913084424,
4.464360939917381,
1.514782040890715
],
[
0,
0,
8.80062834
]
] | [
24,
24,
24,
24,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.882082 | 0.9814 | 0.036007 | 1 | 1 | [
"Cr",
"F",
"O"
] |
mp-21521 | mp-21521 | Cs2PbO3 | # generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02035996
_cell_length_b 7.02035996
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50227445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs4 Pb2 O6'
_cell_volume 284.83509146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80785300 0.48264800 0.25404800 1
Cs Cs1 1 0.51735200 0.19214700 0.75404900 1
Cs Cs2 1 0.19214700 0.51735200 0.75404900 1
Cs Cs3 1 0.48264800 0.80785300 0.25404900 1
Pb Pb4 1 0.91216000 0.91216000 0.73480300 1
Pb Pb5 1 0.08784000 0.08784000 0.23480300 1
O O6 1 0.65185600 0.65185600 0.69037900 1
O O7 1 0.34814400 0.34814400 0.19037900 1
O O8 1 0.10906800 0.86135700 0.99186100 1
O O9 1 0.89093200 0.13864300 0.49186100 1
O O10 1 0.86135700 0.10906800 0.99186100 1
O O11 1 0.13864300 0.89093200 0.49186100 1
| # generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90195600
_cell_length_b 11.60607200
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs8 Pb4 O12'
_cell_volume 569.67018286
_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 0.64525050 0.16260250 0.25404800 1.0
Cs Cs1 1 0.35474950 0.16260250 0.75404800 1.0
Cs Cs2 1 0.35474950 0.83739750 0.75404800 1.0
Cs Cs3 1 0.64525050 0.83739750 0.25404800 1.0
Cs Cs4 1 0.14525050 0.66260250 0.25404800 1.0
Cs Cs5 1 0.85474950 0.66260250 0.75404800 1.0
Cs Cs6 1 0.85474950 0.33739750 0.75404800 1.0
Cs Cs7 1 0.14525050 0.33739750 0.25404800 1.0
Pb Pb8 1 0.91216000 0.00000000 0.73480300 1.0
Pb Pb9 1 0.08784000 0.00000000 0.23480300 1.0
Pb Pb10 1 0.41216000 0.50000000 0.73480300 1.0
Pb Pb11 1 0.58784000 0.50000000 0.23480300 1.0
O O12 1 0.65185600 0.00000000 0.69037900 1.0
O O13 1 0.34814400 0.00000000 0.19037900 1.0
O O14 1 0.48521250 0.62385550 0.99186100 1.0
O O15 1 0.51478750 0.37614450 0.49186100 1.0
O O16 1 0.48521250 0.37614450 0.99186100 1.0
O O17 1 0.51478750 0.62385550 0.49186100 1.0
O O18 1 0.15185600 0.50000000 0.69037900 1.0
O O19 1 0.84814400 0.50000000 0.19037900 1.0
O O20 1 0.98521250 0.12385550 0.99186100 1.0
O O21 1 0.01478750 0.87614450 0.49186100 1.0
O O22 1 0.98521250 0.87614450 0.99186100 1.0
O O23 1 0.01478750 0.12385550 0.49186100 1.0
| [
[
4.633556935104,
3.152542877843926,
4.42945462449561
],
[
1.5277497235020001,
1.255058875928372,
3.1375588741673783
],
[
1.527749723502,
3.3792212190629836,
0.017675506995269534
],
[
4.633550723502,
5.2767052209785374,
1.3095712573235012
],
[
1.64... | [
[
6.211602,
0,
3.803509253438649e-16
],
[
-3.9995519970313243e-16,
6.531764096906909,
-2.5732298285091213
],
[
0,
0,
7.02035996
]
] | [
55,
55,
55,
55,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.540856 | 1.6807 | 0 | 36 | 36 | [
"Cs",
"Pb",
"O"
] |
mp-998607 | mp-998607 | RbTlF3 | # generated using pymatgen
data_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74679848
_cell_length_b 4.74972494
_cell_length_c 4.74919962
_cell_angle_alpha 89.62412529
_cell_angle_beta 89.34258805
_cell_angle_gamma 89.84344810
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb1 Tl1 F3'
_cell_volume 107.06566338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99198400 0.99649800 0.99234400 1
Tl Tl1 1 0.48598600 0.49866900 0.49484500 1
F F2 1 0.48512800 0.99892100 0.49501100 1
F F3 1 0.98528400 0.50807000 0.51269100 1
F F4 1 0.49162000 0.49784300 0.99510700 1
| # generated using pymatgen
data_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73874960
_cell_length_b 6.69468609
_cell_length_c 4.74679848
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57366046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb2 Tl2 F6'
_cell_volume 214.13544661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99234400 0.00000000 0.00801600 1.0
Rb Rb1 1 0.49234400 0.50000000 0.00801600 1.0
Tl Tl2 1 0.49468000 0.00000000 0.51401400 1.0
Tl Tl3 1 0.99468000 0.50000000 0.51401400 1.0
F F4 1 0.74488900 0.75012200 0.51487200 1.0
F F5 1 0.50830350 0.00000000 0.01471600 1.0
F F6 1 0.74488900 0.24987800 0.51487200 1.0
F F7 1 0.24488900 0.25012200 0.51487200 1.0
F F8 1 0.00830350 0.50000000 0.01471600 1.0
F F9 1 0.24488900 0.74987800 0.51487200 1.0
| [
[
0.03846672852560897,
0.03635670387662929,
0.016976031486815278
],
[
2.467395335209317,
2.3988728770635683,
2.403589521298457
],
[
2.4714590416712436,
2.3980845786252813,
0.02753607692138033
],
[
0.09636626162973375,
2.31412604616201,
2.351905516925632
... | [
[
4.746780760888149,
0,
0.012969880200995713
],
[
0.054406210335751035,
4.7487857728094705,
0.031155719337000395
],
[
0,
0,
4.74972494
]
] | [
37,
81,
9,
9,
9
] | [
1,
1,
1
] | -2.428678 | 0 | 0.052866 | 8 | 8 | [
"F",
"Rb",
"Tl"
] |
mp-22052 | mp-22052 | Zn(InS2)2 | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60304263
_cell_length_b 7.60304263
_cell_length_c 7.60304263
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 310.77586115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.75000000 0.75000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.62500000 0.12500000 0.12500000 1
In In3 1 0.12500000 0.12500000 0.12500000 1
In In4 1 0.12500000 0.62500000 0.12500000 1
In In5 1 0.12500000 0.12500000 0.62500000 1
S S6 1 0.37061200 0.37061200 0.37061200 1
S S7 1 0.36183700 0.87938800 0.87938800 1
S S8 1 0.87938800 0.87938800 0.36183700 1
S S9 1 0.87938800 0.36183700 0.87938800 1
S S10 1 0.37061200 0.37061200 0.88816300 1
S S11 1 0.37061200 0.88816300 0.37061200 1
S S12 1 0.87938800 0.87938800 0.87938800 1
S S13 1 0.88816300 0.37061200 0.37061200 1
| # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75232600
_cell_length_b 10.75232600
_cell_length_c 10.75232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn8 In16 S32'
_cell_volume 1243.10344554
_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
Zn Zn0 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.00000000 0.00000000 0.00000000 1.0
In In8 1 0.37500000 0.12500000 0.87500000 1.0
In In9 1 0.12500000 0.12500000 0.62500000 1.0
In In10 1 0.37500000 0.37500000 0.62500000 1.0
In In11 1 0.12500000 0.37500000 0.87500000 1.0
In In12 1 0.37500000 0.62500000 0.37500000 1.0
In In13 1 0.12500000 0.62500000 0.12500000 1.0
In In14 1 0.37500000 0.87500000 0.12500000 1.0
In In15 1 0.12500000 0.87500000 0.37500000 1.0
In In16 1 0.87500000 0.12500000 0.37500000 1.0
In In17 1 0.62500000 0.12500000 0.12500000 1.0
In In18 1 0.87500000 0.37500000 0.12500000 1.0
In In19 1 0.62500000 0.37500000 0.37500000 1.0
In In20 1 0.87500000 0.62500000 0.87500000 1.0
In In21 1 0.62500000 0.62500000 0.62500000 1.0
In In22 1 0.87500000 0.87500000 0.62500000 1.0
In In23 1 0.62500000 0.87500000 0.87500000 1.0
S S24 1 0.37061200 0.37061200 0.87061200 1.0
S S25 1 0.12061200 0.37938800 0.12061200 1.0
S S26 1 0.37938800 0.12061200 0.12061200 1.0
S S27 1 0.12061200 0.12061200 0.37938800 1.0
S S28 1 0.37061200 0.62938800 0.12938800 1.0
S S29 1 0.12938800 0.12938800 0.87061200 1.0
S S30 1 0.37938800 0.37938800 0.37938800 1.0
S S31 1 0.12938800 0.87061200 0.12938800 1.0
S S32 1 0.37061200 0.87061200 0.37061200 1.0
S S33 1 0.12061200 0.87938800 0.62061200 1.0
S S34 1 0.37938800 0.62061200 0.62061200 1.0
S S35 1 0.12061200 0.62061200 0.87938800 1.0
S S36 1 0.37061200 0.12938800 0.62938800 1.0
S S37 1 0.12938800 0.62938800 0.37061200 1.0
S S38 1 0.37938800 0.87938800 0.87938800 1.0
S S39 1 0.12938800 0.37061200 0.62938800 1.0
S S40 1 0.87061200 0.37061200 0.37061200 1.0
S S41 1 0.62061200 0.37938800 0.62061200 1.0
S S42 1 0.87938800 0.12061200 0.62061200 1.0
S S43 1 0.62061200 0.12061200 0.87938800 1.0
S S44 1 0.87061200 0.62938800 0.62938800 1.0
S S45 1 0.62938800 0.12938800 0.37061200 1.0
S S46 1 0.87938800 0.37938800 0.87938800 1.0
S S47 1 0.62938800 0.87061200 0.62938800 1.0
S S48 1 0.87061200 0.87061200 0.87061200 1.0
S S49 1 0.62061200 0.87938800 0.12061200 1.0
S S50 1 0.87938800 0.62061200 0.12061200 1.0
S S51 1 0.62061200 0.62061200 0.37938800 1.0
S S52 1 0.87061200 0.12938800 0.12938800 1.0
S S53 1 0.62938800 0.62938800 0.87061200 1.0
S S54 1 0.87938800 0.87938800 0.37938800 1.0
S S55 1 0.62938800 0.37061200 0.12938800 1.0
| [
[
2.1948093545453493,
1.5519645780106845,
3.8015213149999987
],
[
4.3896187090907,
3.1039291560213718,
7.603042629999999
],
[
7.6818327409087255,
5.431876023037402,
9.503803287499997
],
[
4.3896187090906995,
5.431876023037403,
11.404563944999998
],
[
... | [
[
6.584428063636051,
0,
3.801521314999999
],
[
2.194809354545349,
6.207858312042746,
3.8015213149999987
],
[
0,
0,
7.603042629999999
]
] | [
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.894292 | 1.5312 | 0.01399 | 227 | 227 | [
"Zn",
"In",
"S"
] |
mp-989190 | mp-989190 | ScBrO | # generated using pymatgen
data_ScBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63557600
_cell_length_b 3.63557600
_cell_length_c 8.56888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBrO
_chemical_formula_sum 'Sc2 Br2 O2'
_cell_volume 113.25853038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.12130200 1
Sc Sc1 1 0.50000000 0.00000000 0.87869800 1
Br Br2 1 0.00000000 0.50000000 0.68202500 1
Br Br3 1 0.50000000 0.00000000 0.31797500 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ScBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63557600
_cell_length_b 3.63557600
_cell_length_c 8.56888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBrO
_chemical_formula_sum 'Sc2 Br2 O2'
_cell_volume 113.25853038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.12130200 1.0
Sc Sc1 1 0.50000000 0.00000000 0.87869800 1.0
Br Br2 1 0.00000000 0.50000000 0.68202500 1.0
Br Br3 1 0.50000000 0.00000000 0.31797500 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.1130741278642344e-16,
1.817788,
1.039423252176
],
[
1.817788,
0,
7.529464747823999
],
[
-1.1130741278642344e-16,
1.817788,
5.844195838199999
],
[
1.817788,
0,
2.7246921618
],
[
0,
0,
0
],
[
1.8177879999999997,
1.817788,
... | [
[
3.635576,
0,
2.226148255728469e-16
],
[
-2.226148255728469e-16,
3.635576,
2.226148255728469e-16
],
[
0,
0,
8.568888
]
] | [
21,
21,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.123795 | 3.3609 | 0.071496 | 129 | 129 | [
"Br",
"O",
"Sc"
] |
mp-1516967 | mp-1516967 | NaEuZrWO6 | # generated using pymatgen
data_NaEuZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77474968
_cell_length_b 5.77474968
_cell_length_c 5.77474968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuZrWO6
_chemical_formula_sum 'Na1 Eu1 Zr1 W1 O6'
_cell_volume 136.17095807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74323342 0.25676658 0.25676658 1
O O5 1 0.25676658 0.74323342 0.74323342 1
O O6 1 0.74323342 0.25676658 0.74323342 1
O O7 1 0.25676658 0.74323342 0.25676658 1
O O8 1 0.74323342 0.74323342 0.25676658 1
O O9 1 0.25676658 0.25676658 0.74323342 1
| # generated using pymatgen
data_NaEuZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16672932
_cell_length_b 8.16672932
_cell_length_c 8.16672932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuZrWO6
_chemical_formula_sum 'Na4 Eu4 Zr4 W4 O24'
_cell_volume 544.68383163
_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 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.75000000 0.75000000 1.0
Na Na2 1 0.25000000 0.25000000 0.75000000 1.0
Na Na3 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
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr11 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 0.25676658 1.0
O O17 1 0.00000000 0.00000000 0.74323342 1.0
O O18 1 0.00000000 0.75676658 0.50000000 1.0
O O19 1 0.00000000 0.24323342 0.50000000 1.0
O O20 1 0.74323342 0.00000000 0.00000000 1.0
O O21 1 0.75676658 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75676658 1.0
O O23 1 0.00000000 0.50000000 0.24323342 1.0
O O24 1 0.00000000 0.25676658 0.00000000 1.0
O O25 1 0.00000000 0.74323342 0.00000000 1.0
O O26 1 0.74323342 0.50000000 0.50000000 1.0
O O27 1 0.75676658 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75676658 1.0
O O29 1 0.50000000 0.00000000 0.24323342 1.0
O O30 1 0.50000000 0.75676658 0.00000000 1.0
O O31 1 0.50000000 0.24323342 0.00000000 1.0
O O32 1 0.24323342 0.00000000 0.50000000 1.0
O O33 1 0.25676658 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25676658 1.0
O O35 1 0.50000000 0.50000000 0.74323342 1.0
O O36 1 0.50000000 0.25676658 0.50000000 1.0
O O37 1 0.50000000 0.74323342 0.50000000 1.0
O O38 1 0.24323342 0.50000000 0.00000000 1.0
O O39 1 0.25676658 0.50000000 0.50000000 1.0
| [
[
5.001079923376057,
3.53629752707511,
8.662124519999999
],
[
1.6670266411253525,
1.1787658423583702,
2.8873748400000006
],
[
0,
0,
0
],
[
3.3340532822507045,
2.3575316847167396,
5.774749679999999
],
[
2.5231000999466406,
3.504392673580769,
... | [
[
5.001079923376058,
0,
2.8873748399999997
],
[
1.6670266411253518,
4.715063369433481,
2.8873748399999997
],
[
0,
0,
5.77474968
]
] | [
11,
63,
40,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.836473 | 0 | 0.066403 | 216 | 216 | [
"Eu",
"Na",
"O",
"W",
"Zr"
] |
mp-1208276 | mp-1208276 | Ti2SiNi3 | # generated using pymatgen
data_Ti2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79842170
_cell_length_b 4.79842170
_cell_length_c 7.50276500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999582
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SiNi3
_chemical_formula_sum 'Ti4 Si2 Ni6'
_cell_volume 149.60593340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.55851700 1
Ti Ti1 1 0.66666700 0.33333300 0.44148300 1
Ti Ti2 1 0.66666700 0.33333300 0.05851700 1
Ti Ti3 1 0.33333300 0.66666700 0.94148300 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ni Ni6 1 0.16987200 0.33974300 0.25000000 1
Ni Ni7 1 0.83012800 0.66025700 0.75000000 1
Ni Ni8 1 0.66025700 0.83012800 0.25000000 1
Ni Ni9 1 0.33974300 0.16987200 0.75000000 1
Ni Ni10 1 0.16987200 0.83012800 0.25000000 1
Ni Ni11 1 0.83012800 0.16987200 0.75000000 1
| # generated using pymatgen
data_Ti2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79842170
_cell_length_b 4.79842170
_cell_length_c 7.50276500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SiNi3
_chemical_formula_sum 'Ti4 Si2 Ni6'
_cell_volume 149.60592730
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.55851700 1.0
Ti Ti1 1 0.66666667 0.33333333 0.44148300 1.0
Ti Ti2 1 0.66666667 0.33333333 0.05851700 1.0
Ti Ti3 1 0.33333333 0.66666667 0.94148300 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.16987150 0.33974300 0.25000000 1.0
Ni Ni7 1 0.83012850 0.66025700 0.75000000 1.0
Ni Ni8 1 0.66025700 0.83012850 0.25000000 1.0
Ni Ni9 1 0.33974300 0.16987150 0.75000000 1.0
Ni Ni10 1 0.16987150 0.83012850 0.25000000 1.0
Ni Ni11 1 0.83012850 0.16987150 0.75000000 1.0
| [
[
2.399211001583766,
1.3851850009178606,
3.312343200495001
],
[
1.1693181240440854e-15,
2.7703700018357202,
4.190421799505001
],
[
1.1693181240440854e-15,
2.7703700018357202,
7.0637257004950005
],
[
2.399211001583766,
1.3851850009178606,
0.4390392995050005... | [
[
4.798422003167532,
0,
1.3592823253137795e-15
],
[
-2.3992110015837653,
4.155555002753581,
2.9381858879321e-16
],
[
0,
0,
7.502765
]
] | [
22,
22,
22,
22,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.613329 | 0 | 0.024277 | 194 | 194 | [
"Ni",
"Si",
"Ti"
] |
mp-1185321 | mp-1185321 | LiAl2Au | # generated using pymatgen
data_LiAl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42285816
_cell_length_b 4.42285816
_cell_length_c 4.42285816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Au
_chemical_formula_sum 'Li1 Al2 Au1'
_cell_volume 61.17782586
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiAl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25486599
_cell_length_b 6.25486599
_cell_length_c 6.25486599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Au
_chemical_formula_sum 'Li4 Al8 Au4'
_cell_volume 244.71130279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.75000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.25000000 0.75000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.75000000 0.75000000 0.25000000 1.0
Al Al8 1 0.25000000 0.25000000 0.75000000 1.0
Al Al9 1 0.25000000 0.25000000 0.25000000 1.0
Al Al10 1 0.25000000 0.75000000 0.25000000 1.0
Al Al11 1 0.25000000 0.75000000 0.75000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.2767691746317662,
0.9028121413920734,
2.2114290799999994
],
[
3.830307523895299,
2.70843642417622,
6.634287239999999
],
[
2.5535383492635324,
1.8056242827841464,
4.422858159999999
]
] | [
[
3.8303075238952995,
0,
2.2114290799999994
],
[
1.2767691746317658,
3.6112485655682938,
2.2114290799999994
],
[
0,
0,
4.42285816
]
] | [
3,
13,
13,
79
] | [
1,
1,
1
] | -0.354481 | 0 | 0.017485 | 225 | 225 | [
"Al",
"Au",
"Li"
] |
mp-1025322 | mp-1025322 | V(CoSe2)2 | # generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51680213
_cell_length_b 6.51680213
_cell_length_c 6.34834019
_cell_angle_alpha 60.98992212
_cell_angle_beta 60.98992212
_cell_angle_gamma 31.16538233
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoSe2)2
_chemical_formula_sum 'V1 Co2 Se4'
_cell_volume 120.55035637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.74278900 0.74278900 0.27403700 1
Co Co2 1 0.25721100 0.25721100 0.72596300 1
Se Se3 1 0.86777900 0.86777900 0.45724800 1
Se Se4 1 0.13222100 0.13222100 0.54275200 1
Se Se5 1 0.63596400 0.63596400 0.03447600 1
Se Se6 1 0.36403600 0.36403600 0.96552400 1
| # generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55453801
_cell_length_b 3.50120200
_cell_length_c 6.34834019
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.22977916
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoSe2)2
_chemical_formula_sum 'V2 Co4 Se8'
_cell_volume 241.10071290
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.24278900 0.50000000 0.72596300 1.0
Co Co3 1 0.25721100 0.00000000 0.27403700 1.0
Co Co4 1 0.74278900 0.00000000 0.72596300 1.0
Co Co5 1 0.75721100 0.50000000 0.27403700 1.0
Se Se6 1 0.36777900 0.50000000 0.54275200 1.0
Se Se7 1 0.13222100 0.00000000 0.45724800 1.0
Se Se8 1 0.13596400 0.50000000 0.96552400 1.0
Se Se9 1 0.36403600 0.00000000 0.03447600 1.0
Se Se10 1 0.86777900 0.00000000 0.54275200 1.0
Se Se11 1 0.63222100 0.50000000 0.45724800 1.0
Se Se12 1 0.63596400 0.00000000 0.96552400 1.0
Se Se13 1 0.86403600 0.50000000 0.03447600 1.0
| [
[
0,
0,
0
],
[
0.6321616004461671,
1.5031066463228313,
2.266792043164028
],
[
1.8817597691227197,
3.9819433517534555,
0.23077328233604444
],
[
0.05332838906530819,
2.508028141520386,
0.19122383884544267
],
[
2.460592980503579,
2.977021856555900... | [
[
3.372510989324968,
0,
-0.9405238345367196
],
[
-0.8585896197560808,
5.485049998076287,
-3.0787129699632074
],
[
0,
0,
6.51680213
]
] | [
23,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.687855 | 0 | 0.037517 | 12 | 12 | [
"V",
"Co",
"Se"
] |
mp-29666 | mp-29666 | Bi2Te2Se | # generated using pymatgen
data_Bi2Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04515190
_cell_length_b 11.04515190
_cell_length_c 11.04515139
_cell_angle_alpha 22.69494136
_cell_angle_beta 22.69494136
_cell_angle_gamma 22.69494229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Te2Se
_chemical_formula_sum 'Bi2 Te2 Se1'
_cell_volume 175.98043173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60904700 0.60904700 0.60904700 1
Bi Bi1 1 0.39095300 0.39095300 0.39095200 1
Te Te2 1 0.22085000 0.22085000 0.22085000 1
Te Te3 1 0.77915000 0.77915000 0.77915000 1
Se Se4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Bi2Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34645586
_cell_length_b 4.34645586
_cell_length_c 32.26892245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Te2Se
_chemical_formula_sum 'Bi6 Te6 Se3'
_cell_volume 527.94130578
_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 0.33333333 0.66666667 0.27571367 1.0
Bi Bi1 1 0.33333333 0.66666667 0.05761967 1.0
Bi Bi2 1 0.00000000 0.00000000 0.60904700 1.0
Bi Bi3 1 0.00000000 0.00000000 0.39095300 1.0
Bi Bi4 1 0.66666667 0.33333333 0.94238033 1.0
Bi Bi5 1 0.66666667 0.33333333 0.72428633 1.0
Te Te6 1 0.00000000 0.00000000 0.22085000 1.0
Te Te7 1 0.66666667 0.33333333 0.11248333 1.0
Te Te8 1 0.66666667 0.33333333 0.55418333 1.0
Te Te9 1 0.33333333 0.66666667 0.44581667 1.0
Te Te10 1 0.33333333 0.66666667 0.88751667 1.0
Te Te11 1 0.00000000 0.00000000 0.77915000 1.0
Se Se12 1 0.00000000 0.00000000 0.00000000 1.0
Se Se13 1 0.66666667 0.33333333 0.33333333 1.0
Se Se14 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
3.8409092293510265,
2.277099025621982,
2.950969971351854
],
[
2.465515774550194,
1.4616912904324146,
9.80459600774252
],
[
1.3927739621115847,
0.8257118413006136,
4.104928959235307
],
[
4.9136510417896355,
2.913078474753783,
8.650625974707673
],
[
... | [
[
4.261491203336488,
0,
0.8552017719714903
],
[
2.044933800564733,
3.7387903160543967,
0.8552017719714902
],
[
0,
0,
11.04515139
]
] | [
83,
83,
52,
52,
34
] | [
1,
1,
1
] | -0.565321 | 0.5442 | 0 | 166 | 166 | [
"Bi",
"Te",
"Se"
] |
mp-20565 | mp-20565 | MnCoGe | # generated using pymatgen
data_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09113985
_cell_length_b 4.09113985
_cell_length_c 5.14388200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999761
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoGe
_chemical_formula_sum 'Mn2 Co2 Ge2'
_cell_volume 74.56075397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.66666700 0.33333300 0.25000000 1
Co Co3 1 0.33333300 0.66666700 0.75000000 1
Ge Ge4 1 0.33333300 0.66666700 0.25000000 1
Ge Ge5 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09113985
_cell_length_b 4.09113985
_cell_length_c 5.14388200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoGe
_chemical_formula_sum 'Mn2 Co2 Ge2'
_cell_volume 74.56075209
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.66666667 0.33333333 0.25000000 1.0
Co Co3 1 0.33333333 0.66666667 0.75000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.25000000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
2.571941
],
[
0,
0,
0
],
[
-1.5140259408377748e-16,
2.362020665247367,
3.8579115
],
[
2.045569998895881,
1.1810103326236832,
1.2859705000000008
],
[
2.045569998895881,
1.1810103326236832,
3.8579115000000006
],
[
-1.514025940... | [
[
4.091139997791761,
0,
1.1589256396606347e-15
],
[
-2.04556999889588,
3.5430309978710506,
2.5051006610833413e-16
],
[
0,
0,
5.143882
]
] | [
25,
25,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.190857 | 0 | 0.024855 | 194 | 194 | [
"Mn",
"Co",
"Ge"
] |
mp-1190406 | mp-1190406 | KHgI3 | # generated using pymatgen
data_KHgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49522100
_cell_length_b 9.29600300
_cell_length_c 12.54621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgI3
_chemical_formula_sum 'K4 Hg4 I12'
_cell_volume 990.79475023
_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 0.21355600 0.49639000 0.63906900 1
K K1 1 0.78644400 0.50361000 0.13906900 1
K K2 1 0.71355600 0.00361000 0.13906900 1
K K3 1 0.28644400 0.99639000 0.63906900 1
Hg Hg4 1 0.31103300 0.75384000 0.99554000 1
Hg Hg5 1 0.68896700 0.24616000 0.49554000 1
Hg Hg6 1 0.81103300 0.74616000 0.49554000 1
Hg Hg7 1 0.18896700 0.25384000 0.99554000 1
I I8 1 0.23225300 0.50680500 0.13430800 1
I I9 1 0.76774700 0.49319500 0.63430800 1
I I10 1 0.73225300 0.99319500 0.63430800 1
I I11 1 0.26774700 0.00680500 0.13430800 1
I I12 1 0.09784200 0.76033800 0.82572500 1
I I13 1 0.90215800 0.23966200 0.32572500 1
I I14 1 0.59784200 0.73966200 0.32572500 1
I I15 1 0.40215800 0.26033800 0.82572500 1
I I16 1 0.63060300 0.73781600 0.94535800 1
I I17 1 0.36939700 0.26218400 0.44535800 1
I I18 1 0.13060300 0.76218400 0.44535800 1
I I19 1 0.86939700 0.23781600 0.94535800 1
| # generated using pymatgen
data_KHgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49522100
_cell_length_b 9.29600300
_cell_length_c 12.54621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgI3
_chemical_formula_sum 'K4 Hg4 I12'
_cell_volume 990.79475023
_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 0.21355600 0.49639000 0.36093100 1.0
K K1 1 0.78644400 0.50361000 0.86093100 1.0
K K2 1 0.71355600 0.00361000 0.86093100 1.0
K K3 1 0.28644400 0.99639000 0.36093100 1.0
Hg Hg4 1 0.31103300 0.75384000 0.00446000 1.0
Hg Hg5 1 0.68896700 0.24616000 0.50446000 1.0
Hg Hg6 1 0.81103300 0.74616000 0.50446000 1.0
Hg Hg7 1 0.18896700 0.25384000 0.00446000 1.0
I I8 1 0.23225300 0.50680500 0.86569200 1.0
I I9 1 0.76774700 0.49319500 0.36569200 1.0
I I10 1 0.73225300 0.99319500 0.36569200 1.0
I I11 1 0.26774700 0.00680500 0.86569200 1.0
I I12 1 0.09784200 0.76033800 0.17427500 1.0
I I13 1 0.90215800 0.23966200 0.67427500 1.0
I I14 1 0.59784200 0.73966200 0.67427500 1.0
I I15 1 0.40215800 0.26033800 0.17427500 1.0
I I16 1 0.63060300 0.73781600 0.05464200 1.0
I I17 1 0.36939700 0.26218400 0.55464200 1.0
I I18 1 0.13060300 0.76218400 0.55464200 1.0
I I19 1 0.86939700 0.23781600 0.05464200 1.0
| [
[
1.814205415876,
4.61444292917,
8.017897712904
],
[
6.681015584124001,
4.681560070830001,
1.7447897129040006
],
[
6.061815915876,
0.03355857083,
1.7447897129040002
],
[
2.433405084124,
9.262444429170001,
8.017897712904
],
[
2.642294073293,
7.0... | [
[
8.495221,
0,
5.201822602849689e-16
],
[
-5.692160159407097e-16,
9.296003,
5.692160159407097e-16
],
[
0,
0,
12.546216
]
] | [
19,
19,
19,
19,
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.997245 | 1.7724 | 0.014892 | 33 | 33 | [
"Hg",
"I",
"K"
] |
mp-1220437 | mp-1220437 | Nd2MnFe3Si4 | # generated using pymatgen
data_Nd2MnFe3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99610500
_cell_length_b 3.99610500
_cell_length_c 10.00459000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnFe3Si4
_chemical_formula_sum 'Nd2 Mn1 Fe3 Si4'
_cell_volume 159.76184876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99408400 1
Nd Nd1 1 0.50000000 0.50000000 0.50591600 1
Mn Mn2 1 0.00000000 0.50000000 0.25000000 1
Fe Fe3 1 0.50000000 0.00000000 0.75000000 1
Fe Fe4 1 0.50000000 0.00000000 0.25000000 1
Fe Fe5 1 0.00000000 0.50000000 0.75000000 1
Si Si6 1 0.50000000 0.50000000 0.12534000 1
Si Si7 1 0.00000000 0.00000000 0.64049200 1
Si Si8 1 0.00000000 0.00000000 0.37466000 1
Si Si9 1 0.50000000 0.50000000 0.85950800 1
| # generated using pymatgen
data_Nd2MnFe3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99610500
_cell_length_b 3.99610500
_cell_length_c 10.00459000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnFe3Si4
_chemical_formula_sum 'Nd2 Mn1 Fe3 Si4'
_cell_volume 159.76184876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.74408400 1.0
Nd Nd1 1 0.00000000 0.50000000 0.25591600 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1.0
Si Si6 1 0.00000000 0.50000000 0.87534000 1.0
Si Si7 1 0.50000000 0.00000000 0.39049200 1.0
Si Si8 1 0.50000000 0.00000000 0.12466000 1.0
Si Si9 1 0.00000000 0.50000000 0.60950800 1.0
| [
[
0,
0,
9.94540284556
],
[
1.9980524999999998,
1.9980525,
5.061482154440001
],
[
-1.2234542993266835e-16,
1.9980525,
2.5011475
],
[
1.9980525,
0,
7.5034425
],
[
1.9980525,
0,
2.5011475
],
[
-1.2234542993266835e-16,
1.9980525,
... | [
[
3.996105,
0,
2.446908598653367e-16
],
[
-2.446908598653367e-16,
3.996105,
2.446908598653367e-16
],
[
0,
0,
10.00459
]
] | [
60,
60,
25,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.576085 | 0 | 0.006659 | 115 | 115 | [
"Fe",
"Mn",
"Nd",
"Si"
] |
mp-867342 | mp-867342 | Li3Ge | # generated using pymatgen
data_Li3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40347495
_cell_length_b 4.40347495
_cell_length_c 4.40347495
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ge
_chemical_formula_sum 'Li3 Ge1'
_cell_volume 60.37700880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22745400
_cell_length_b 6.22745400
_cell_length_c 6.22745400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ge
_chemical_formula_sum 'Li12 Ge4'
_cell_volume 241.50803472
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.25000000 0.25000000 0.75000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.25000000 0.75000000 0.25000000 1.0
Li Li11 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
| [
[
3.8135211716284094,
2.6965666806569164,
6.6052124249999995
],
[
1.2711737238761365,
0.8988555602189716,
2.201737475
],
[
2.5423474477522734,
1.7977111204379446,
4.403474949999999
],
[
0,
0,
0
]
] | [
[
3.8135211716284103,
0,
2.2017374750000003
],
[
1.2711737238761358,
3.5954222408758882,
2.201737475
],
[
0,
0,
4.403474949999999
]
] | [
3,
3,
3,
32
] | [
1,
1,
1
] | -0.327367 | 0 | 0.007234 | 225 | 225 | [
"Li",
"Ge"
] |
mp-1183766 | mp-1183766 | Cs2KRb | # generated using pymatgen
data_Cs2KRb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21821139
_cell_length_b 8.21821139
_cell_length_c 8.21821139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KRb
_chemical_formula_sum 'Cs2 K1 Rb1'
_cell_volume 392.47945305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Rb Rb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cs2KRb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62230601
_cell_length_b 11.62230601
_cell_length_c 11.62230601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KRb
_chemical_formula_sum 'Cs8 K4 Rb4'
_cell_volume 1569.91781469
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb12 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb13 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb14 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.3723932791368747,
1.6775353753190734,
4.109105695000002
],
[
7.117179837410624,
5.03260612595722,
12.327317084999999
],
[
4.7447865582737485,
3.3550707506381476,
8.21821139
],
[
0,
0,
0
]
] | [
[
7.117179837410624,
0,
4.109105694999999
],
[
2.3723932791368756,
6.7101415012762935,
4.1091056949999984
],
[
0,
0,
8.21821139
]
] | [
55,
55,
19,
37
] | [
1,
1,
1
] | 0.021411 | 0 | 0.021411 | 225 | 225 | [
"Cs",
"K",
"Rb"
] |
mp-1215372 | mp-1215372 | Zr4NbAl3 | # generated using pymatgen
data_Zr4NbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33163200
_cell_length_b 8.18324973
_cell_length_c 8.19400768
_cell_angle_alpha 95.81249782
_cell_angle_beta 108.98600157
_cell_angle_gamma 70.98808128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NbAl3
_chemical_formula_sum 'Zr8 Nb2 Al6'
_cell_volume 319.61109284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92513300 0.29428000 0.14454700 1
Zr Zr1 1 0.07486700 0.70572000 0.85545300 1
Zr Zr2 1 0.72001300 0.70250300 0.14252900 1
Zr Zr3 1 0.27998700 0.29749700 0.85747100 1
Zr Zr4 1 0.77848900 0.14043400 0.69741100 1
Zr Zr5 1 0.22151100 0.85956600 0.30258900 1
Zr Zr6 1 0.24980400 0.50000000 0.50000000 1
Zr Zr7 1 0.75019600 0.50000000 0.50000000 1
Nb Nb8 1 0.42296400 0.86446000 0.71038700 1
Nb Nb9 1 0.57703600 0.13554000 0.28961300 1
Al Al10 1 0.25218900 0.00000000 0.00000000 1
Al Al11 1 0.74781100 0.00000000 0.00000000 1
Al Al12 1 0.33968000 0.49352500 0.17288400 1
Al Al13 1 0.66032000 0.50647500 0.82711600 1
Al Al14 1 0.83263800 0.83373800 0.49901500 1
Al Al15 1 0.16736200 0.16626200 0.50098500 1
| # generated using pymatgen
data_Zr4NbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.47372050
_cell_length_b 5.33163200
_cell_length_c 10.92073905
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.80674821
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NbAl3
_chemical_formula_sum 'Zr16 Nb4 Al12'
_cell_volume 639.22218517
_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 0.21941300 0.00000000 0.14454700 1.0
Zr Zr1 1 0.78058700 0.00000000 0.85545300 1.0
Zr Zr2 1 0.42251550 0.00000000 0.14252900 1.0
Zr Zr3 1 0.57748450 0.00000000 0.85747100 1.0
Zr Zr4 1 0.41892200 0.50000000 0.69741100 1.0
Zr Zr5 1 0.58107800 0.50000000 0.30258900 1.0
Zr Zr6 1 0.50000000 0.24980450 0.50000000 1.0
Zr Zr7 1 0.50000000 0.75019550 0.50000000 1.0
Zr Zr8 1 0.71941300 0.50000000 0.14454700 1.0
Zr Zr9 1 0.28058700 0.50000000 0.85545300 1.0
Zr Zr10 1 0.92251550 0.50000000 0.14252900 1.0
Zr Zr11 1 0.07748450 0.50000000 0.85747100 1.0
Zr Zr12 1 0.91892200 0.00000000 0.69741100 1.0
Zr Zr13 1 0.08107800 0.00000000 0.30258900 1.0
Zr Zr14 1 0.00000000 0.74980450 0.50000000 1.0
Zr Zr15 1 0.00000000 0.25019550 0.50000000 1.0
Nb Nb16 1 0.78742300 0.50000000 0.71038700 1.0
Nb Nb17 1 0.21257700 0.50000000 0.28961300 1.0
Nb Nb18 1 0.28742300 0.00000000 0.71038700 1.0
Nb Nb19 1 0.71257700 0.00000000 0.28961300 1.0
Al Al20 1 0.00000000 0.25218950 0.00000000 1.0
Al Al21 1 0.00000000 0.74781050 0.00000000 1.0
Al Al22 1 0.33320400 0.50000000 0.17288400 1.0
Al Al23 1 0.66679600 0.50000000 0.82711600 1.0
Al Al24 1 0.66637600 0.00000000 0.49901500 1.0
Al Al25 1 0.33362400 0.00000000 0.50098500 1.0
Al Al26 1 0.50000000 0.75218950 0.00000000 1.0
Al Al27 1 0.50000000 0.24781050 0.00000000 1.0
Al Al28 1 0.83320400 0.00000000 0.17288400 1.0
Al Al29 1 0.16679600 0.00000000 0.82711600 1.0
Al Al30 1 0.16637600 0.50000000 0.49901500 1.0
Al Al31 1 0.83362400 0.50000000 0.50098500 1.0
| [
[
4.6733026522381635,
2.276771636066309,
2.804976002462603
],
[
2.8758061580946452,
5.459981238972122,
8.029444446945943
],
[
4.672978217371202,
5.435092104973124,
2.805925908406544
],
[
2.8761305929616077,
2.301660770065308,
8.028494541002
],
[
0.... | [
[
5.04158063345594,
0,
1.7345790555019398
],
[
2.507528176876869,
7.73675287503843,
0.9058330620474286
],
[
0,
0,
8.194008331859177
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
41,
41,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.327178 | 0 | 0.075539 | 12 | 12 | [
"Al",
"Nb",
"Zr"
] |
mp-27971 | mp-27971 | AcCl3 | # generated using pymatgen
data_AcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75418681
_cell_length_b 7.75418681
_cell_length_c 4.56520900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000693
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCl3
_chemical_formula_sum 'Ac2 Cl6'
_cell_volume 237.71894032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.66666700 0.33333300 0.75000000 1
Ac Ac1 1 0.33333300 0.66666700 0.25000000 1
Cl Cl2 1 0.60795300 0.69455100 0.75000000 1
Cl Cl3 1 0.91340300 0.60795300 0.25000000 1
Cl Cl4 1 0.39204700 0.30544900 0.25000000 1
Cl Cl5 1 0.08659700 0.39204700 0.75000000 1
Cl Cl6 1 0.30544900 0.91340300 0.75000000 1
Cl Cl7 1 0.69455100 0.08659700 0.25000000 1
| # generated using pymatgen
data_AcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75418681
_cell_length_b 7.75418681
_cell_length_c 4.56520900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCl3
_chemical_formula_sum 'Ac2 Cl6'
_cell_volume 237.71895677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.66666667 0.33333333 0.75000000 1.0
Ac Ac1 1 0.33333333 0.66666667 0.25000000 1.0
Cl Cl2 1 0.60795300 0.69455100 0.75000000 1.0
Cl Cl3 1 0.91340200 0.60795300 0.25000000 1.0
Cl Cl4 1 0.39204700 0.30544900 0.25000000 1.0
Cl Cl5 1 0.08659800 0.39204700 0.75000000 1.0
Cl Cl6 1 0.30544900 0.91340200 0.75000000 1.0
Cl Cl7 1 0.69455100 0.08659800 0.25000000 1.0
| [
[
1.141302250000001,
2.2384407647368714,
3.877093675742368
],
[
3.423906750000002,
4.4768815294737445,
5.41484736151572e-7
],
[
1.1413022500000012,
2.632721959478389,
-0.8485054503464556
],
[
3.423906750000001,
0.5815267647117569,
5.049925861629146
],
... | [
[
4.565209,
0,
2.795384294644345e-16
],
[
2.5710072738821072e-15,
6.715322294210615,
-3.8770925927728963
],
[
0,
0,
7.75418681
]
] | [
89,
89,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.940649 | 5.1109 | 0 | 176 | 176 | [
"Ac",
"Cl"
] |
mp-977535 | mp-977535 | ErAlAg2 | # generated using pymatgen
data_ErAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81259421
_cell_length_b 4.81259421
_cell_length_c 4.81259421
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAg2
_chemical_formula_sum 'Er1 Al1 Ag2'
_cell_volume 78.81751434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ErAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80603600
_cell_length_b 6.80603600
_cell_length_c 6.80603600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAg2
_chemical_formula_sum 'Er4 Al4 Ag8'
_cell_volume 315.27005765
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.7785525626439345,
1.9647333589287854,
4.81259421
],
[
4.167828843965902,
2.9471000383931782,
7.218891315000001
],
[
1.389276281321967,
0.9823666794643918,
2.406297105
]
] | [
[
4.167828843965902,
0,
2.4062971050000006
],
[
1.3892762813219675,
3.929466717857571,
2.4062971050000006
],
[
0,
0,
4.81259421
]
] | [
68,
13,
47,
47
] | [
1,
1,
1
] | -0.335785 | 0 | 0 | 225 | 225 | [
"Ag",
"Al",
"Er"
] |
mp-1206762 | mp-1206762 | Tb2NiAs2 | # generated using pymatgen
data_Tb2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13067433
_cell_length_b 4.13067433
_cell_length_c 14.22549900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2NiAs2
_chemical_formula_sum 'Tb4 Ni2 As4'
_cell_volume 210.20354189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.61809600 1
Tb Tb1 1 0.33333300 0.66666700 0.11809600 1
Tb Tb2 1 0.66666700 0.33333300 0.35241800 1
Tb Tb3 1 0.33333300 0.66666700 0.85241800 1
Ni Ni4 1 0.00000000 0.00000000 0.99777100 1
Ni Ni5 1 0.00000000 0.00000000 0.49777100 1
As As6 1 0.66666700 0.33333300 0.98282700 1
As As7 1 0.33333300 0.66666700 0.48282700 1
As As8 1 0.00000000 0.00000000 0.73321900 1
As As9 1 0.00000000 0.00000000 0.23321900 1
| # generated using pymatgen
data_Tb2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13067433
_cell_length_b 4.13067433
_cell_length_c 14.22549900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2NiAs2
_chemical_formula_sum 'Tb4 Ni2 As4'
_cell_volume 210.20355307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.61809600 1.0
Tb Tb1 1 0.33333333 0.66666667 0.11809600 1.0
Tb Tb2 1 0.66666667 0.33333333 0.35241800 1.0
Tb Tb3 1 0.33333333 0.66666667 0.85241800 1.0
Ni Ni4 1 0.00000000 0.00000000 0.99777100 1.0
Ni Ni5 1 0.00000000 0.00000000 0.49777100 1.0
As As6 1 0.66666667 0.33333333 0.98282700 1.0
As As7 1 0.33333333 0.66666667 0.48282700 1.0
As As8 1 0.00000000 0.00000000 0.73321900 1.0
As As9 1 0.00000000 0.00000000 0.23321900 1.0
| [
[
-5.96954855906984e-16,
2.3848459999229346,
5.432774970096
],
[
2.0653369998591034,
1.192422999961467,
12.545524470096
],
[
-5.96954855906984e-16,
2.3848459999229346,
9.212177093418
],
[
2.0653369998591034,
1.192422999961467,
2.0994275934180004
],
[
... | [
[
4.130673999718207,
0,
1.170124710945333e-15
],
[
-2.0653369998591042,
3.577268999884401,
2.5293085482773185e-16
],
[
0,
0,
14.225499
]
] | [
65,
65,
65,
65,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.242332 | 0 | 0.003769 | 186 | 186 | [
"As",
"Ni",
"Tb"
] |
mp-1080803 | mp-1080803 | USnIr | # generated using pymatgen
data_USnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38004076
_cell_length_b 7.38004076
_cell_length_c 4.06165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000682
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnIr
_chemical_formula_sum 'U3 Sn3 Ir3'
_cell_volume 191.58043463
_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
U U0 1 0.41625600 0.41625600 0.50000000 1
U U1 1 0.58374400 0.00000000 0.50000000 1
U U2 1 0.00000000 0.58374400 0.50000000 1
Sn Sn3 1 0.74709900 0.74709900 0.00000000 1
Sn Sn4 1 0.25290100 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.25290100 0.00000000 1
Ir Ir6 1 0.66666700 0.33333300 0.00000000 1
Ir Ir7 1 0.33333300 0.66666700 0.00000000 1
Ir Ir8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_USnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38004076
_cell_length_b 7.38004076
_cell_length_c 4.06165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnIr
_chemical_formula_sum 'U3 Sn3 Ir3'
_cell_volume 191.58044774
_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
U U0 1 0.41625600 0.41625600 0.50000000 1.0
U U1 1 0.58374400 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.58374400 0.50000000 1.0
Sn Sn3 1 0.74709900 0.74709900 0.00000000 1.0
Sn Sn4 1 0.25290100 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.25290100 0.00000000 1.0
Ir Ir6 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir7 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0308275000000013,
3.730884393100296,
5.226013947389891
],
[
2.0308275000000005,
2.660417946795781,
1.5359934399707083
],
[
2.0308274999999996,
1.542442891856748e-16,
4.308054513405441
],
[
4.061655000000001,
1.616366753062058,
6.446831108276112
],
... | [
[
4.061655,
0,
2.4870463974954217e-16
],
[
2.446954008390469e-15,
6.391302339896077,
-3.69001961923396
],
[
0,
0,
7.380040760000001
]
] | [
92,
92,
92,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.466024 | 0 | 0 | 189 | 189 | [
"Ir",
"Sn",
"U"
] |
mp-636287 | mp-636287 | Eu3(GaNi)4 | # generated using pymatgen
data_Eu3(GaNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45569111
_cell_length_b 6.45569111
_cell_length_c 6.45569111
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(GaNi)4
_chemical_formula_sum 'Eu3 Ga4 Ni4'
_cell_volume 207.11251187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Eu Eu1 1 0.00000000 0.50000000 0.50000000 1
Eu Eu2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.60444900 1
Ga Ga4 1 0.39555100 0.39555100 0.39555100 1
Ga Ga5 1 0.00000000 0.60444900 0.00000000 1
Ga Ga6 1 0.60444900 0.00000000 0.00000000 1
Ni Ni7 1 0.00000000 0.00000000 0.24019100 1
Ni Ni8 1 0.75980900 0.75980900 0.75980900 1
Ni Ni9 1 0.24019100 0.00000000 0.00000000 1
Ni Ni10 1 0.00000000 0.24019100 0.00000000 1
| # generated using pymatgen
data_Eu3(GaNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45439000
_cell_length_b 7.45439000
_cell_length_c 7.45439000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(GaNi)4
_chemical_formula_sum 'Eu6 Ga8 Ni8'
_cell_volume 414.22502386
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu4 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.30222450 0.69777550 0.30222450 1.0
Ga Ga7 1 0.19777550 0.19777550 0.19777550 1.0
Ga Ga8 1 0.69777550 0.30222450 0.30222450 1.0
Ga Ga9 1 0.30222450 0.30222450 0.69777550 1.0
Ga Ga10 1 0.80222450 0.19777550 0.80222450 1.0
Ga Ga11 1 0.69777550 0.69777550 0.69777550 1.0
Ga Ga12 1 0.19777550 0.80222450 0.80222450 1.0
Ga Ga13 1 0.80222450 0.80222450 0.19777550 1.0
Ni Ni14 1 0.12009550 0.87990450 0.12009550 1.0
Ni Ni15 1 0.37990450 0.37990450 0.37990450 1.0
Ni Ni16 1 0.12009550 0.12009550 0.87990450 1.0
Ni Ni17 1 0.87990450 0.12009550 0.12009550 1.0
Ni Ni18 1 0.62009550 0.37990450 0.62009550 1.0
Ni Ni19 1 0.87990450 0.87990450 0.87990450 1.0
Ni Ni20 1 0.62009550 0.62009550 0.37990450 1.0
Ni Ni21 1 0.37990450 0.62009550 0.62009550 1.0
| [
[
1.5216209873373912,
2.6355248593472265,
-2.1518970369051877
],
[
3.0432419746747827,
2.3927982555584243e-16,
2.1518970361896246
],
[
-1.5216209873373916,
2.6355248593472265,
2.1518970369051877
],
[
1.203757406324585,
2.0849689872793102,
0.851185024561842... | [
[
6.0864839493495655,
0,
-2.1518970376207514
],
[
-3.043241974674783,
5.271049718694453,
-2.1518970361896246
],
[
0,
0,
6.45569111
]
] | [
63,
63,
63,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.473672 | 0 | 0 | 217 | 217 | [
"Eu",
"Ga",
"Ni"
] |
mp-996994 | mp-996994 | FeAuO2 | # generated using pymatgen
data_FeAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35637253
_cell_length_b 6.20264027
_cell_length_c 7.16577721
_cell_angle_alpha 64.35180979
_cell_angle_beta 75.60689310
_cell_angle_gamma 89.99823343
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAuO2
_chemical_formula_sum 'Fe4 Au4 O8'
_cell_volume 206.29622537
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.74966900 0.00000100 1
Fe Fe1 1 0.00000000 0.50033100 0.99999900 1
Fe Fe2 1 0.49999900 0.24966800 0.99999700 1
Fe Fe3 1 0.00000000 0.00033100 0.00000100 1
Au Au4 1 0.00000100 0.99990500 0.49999900 1
Au Au5 1 0.00000000 0.49990400 0.50000100 1
Au Au6 1 0.50000000 0.75009600 0.49999900 1
Au Au7 1 0.49999900 0.25009500 0.50000100 1
O O8 1 0.88771900 0.83173200 0.83730300 1
O O9 1 0.88771900 0.33173400 0.83730300 1
O O10 1 0.38771800 0.58095700 0.83730300 1
O O11 1 0.38771900 0.08095600 0.83730200 1
O O12 1 0.11228200 0.16904400 0.16269800 1
O O13 1 0.11228200 0.66904300 0.16269700 1
O O14 1 0.61228100 0.91826600 0.16269800 1
O O15 1 0.61228200 0.41826800 0.16269700 1
| # generated using pymatgen
data_FeAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09799424
_cell_length_b 3.09799424
_cell_length_c 18.62795905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAuO2
_chemical_formula_sum 'Fe3 Au3 O6'
_cell_volume 154.83071503
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe1 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe2 1 1.00000000 1.00000000 0.00000000 1.0
Au Au3 1 0.33333333 0.66666667 0.16666667 1.0
Au Au4 1 1.00000000 1.00000000 0.50000000 1.0
Au Au5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.33333333 0.66666667 0.27910008 1.0
O O7 1 0.33333333 0.66666667 0.05423325 1.0
O O8 1 0.00000000 0.00000000 0.61243342 1.0
O O9 1 0.00000000 0.00000000 0.38756658 1.0
O O10 1 0.66666667 0.33333333 0.94576675 1.0
O O11 1 0.66666667 0.33333333 0.72089992 1.0
| [
[
2.4216566074115833,
1.3891078362744425,
5.827831262600528
],
[
-0.3442795941620798,
2.7727220570896454,
-1.341252957809879
],
[
2.0771410053055015,
4.16368884404979,
-2.679777282116958
],
[
4.499489747887728,
5.547264221119321,
3.1507073916856934
],
... | [
[
5.188274932783395,
0,
-1.3313639254501572
],
[
-0.6890139375229247,
5.549106524485451,
-2.6842918792183963
],
[
0,
0,
7.165479176929524
]
] | [
26,
26,
26,
26,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.155324 | 0.5844 | 0.006997 | 166 | 166 | [
"Au",
"Fe",
"O"
] |
mp-1103812 | mp-1103812 | V4GeS8 | # generated using pymatgen
data_V4GeS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84591300
_cell_length_b 6.84591300
_cell_length_c 6.84591300
_cell_angle_alpha 120.32642637
_cell_angle_beta 119.03501322
_cell_angle_gamma 90.55750831
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4GeS8
_chemical_formula_sum 'V4 Ge1 S8'
_cell_volume 227.91849108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39461000 0.60353700 0.79107300 1
V V1 1 0.81246400 0.60353700 0.20892700 1
V V2 1 0.39502900 0.20060400 0.80557500 1
V V3 1 0.39502900 0.58945400 0.19442500 1
Ge Ge4 1 0.99434700 0.99434700 0.00000000 1
S S5 1 0.62869500 0.37506400 0.74636900 1
S S6 1 0.62869500 0.88232500 0.25363100 1
S S7 1 0.13438300 0.86283500 0.72845200 1
S S8 1 0.13438300 0.40593100 0.27154800 1
S S9 1 0.10794800 0.36903700 0.73891100 1
S S10 1 0.63012600 0.36903700 0.26108900 1
S S11 1 0.58802700 0.86309600 0.72493100 1
S S12 1 0.13816400 0.86309600 0.27506900 1
| # generated using pymatgen
data_V4GeS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81210799
_cell_length_b 6.94552200
_cell_length_c 9.63436599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4GeS8
_chemical_formula_sum 'V8 Ge2 S16'
_cell_volume 455.83698122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.79107300 0.60353700 1.0
V V1 1 0.00000000 0.20892700 0.60353700 1.0
V V2 1 0.80557500 0.00000000 0.39502900 1.0
V V3 1 0.19442500 0.00000000 0.39502900 1.0
V V4 1 0.50000000 0.29107300 0.10353700 1.0
V V5 1 0.50000000 0.70892700 0.10353700 1.0
V V6 1 0.30557500 0.50000000 0.89502900 1.0
V V7 1 0.69442500 0.50000000 0.89502900 1.0
Ge Ge8 1 0.00000000 0.00000000 0.99434700 1.0
Ge Ge9 1 0.50000000 0.50000000 0.49434700 1.0
S S10 1 0.74636900 0.00000000 0.62869500 1.0
S S11 1 0.25363100 0.00000000 0.62869500 1.0
S S12 1 0.72845200 0.00000000 0.13438300 1.0
S S13 1 0.27154800 0.00000000 0.13438300 1.0
S S14 1 0.00000000 0.73891100 0.36903700 1.0
S S15 1 0.00000000 0.26108900 0.36903700 1.0
S S16 1 0.50000000 0.22493100 0.36309600 1.0
S S17 1 0.50000000 0.77506900 0.36309600 1.0
S S18 1 0.24636900 0.50000000 0.12869500 1.0
S S19 1 0.75363100 0.50000000 0.12869500 1.0
S S20 1 0.22845200 0.50000000 0.63438300 1.0
S S21 1 0.77154800 0.50000000 0.63438300 1.0
S S22 1 0.50000000 0.23891100 0.86903700 1.0
S S23 1 0.50000000 0.76108900 0.86903700 1.0
S S24 1 0.00000000 0.72493100 0.86309600 1.0
S S25 1 0.00000000 0.27506900 0.86309600 1.0
| [
[
3.9453579936500587,
1.0565955173837163,
6.813087368153956
],
[
4.789762578580573,
3.4108243764873305,
5.340866482413726
],
[
4.705697479819771,
3.408463690956105,
8.149467400778098
],
[
2.4079295034241817,
3.408463690956105,
6.831563386873186
],
[
... | [
[
5.909137138731104,
0,
3.3892349592514166
],
[
2.0208124965430865,
5.634094346598606,
3.3226228421248676
],
[
0,
0,
6.845913000266776
]
] | [
23,
23,
23,
23,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.135922 | 0 | 0.008269 | 44 | 44 | [
"Ge",
"S",
"V"
] |
mp-31337 | mp-31337 | InPd3 | # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04549200
_cell_length_b 4.04549200
_cell_length_c 4.04549200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In1 Pd3'
_cell_volume 66.20854441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04549200
_cell_length_b 4.04549200
_cell_length_c 4.04549200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In1 Pd3'
_cell_volume 66.20854441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.022746,
2.022746,
2.4771494143881123e-16
],
[
-1.2385747071940561e-16,
2.022746,
2.022746
],
[
2.022746,
0,
2.022746
]
] | [
[
4.045492,
0,
2.4771494143881123e-16
],
[
-2.4771494143881123e-16,
4.045492,
2.4771494143881123e-16
],
[
0,
0,
4.045492
]
] | [
49,
46,
46,
46
] | [
1,
1,
1
] | -0.435377 | 0 | 0.023752 | 221 | 221 | [
"In",
"Pd"
] |
mp-1207239 | mp-1207239 | Pr2GaNi2 | # generated using pymatgen
data_Pr2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53971500
_cell_length_b 5.53971500
_cell_length_c 5.53971500
_cell_angle_alpha 134.46246022
_cell_angle_beta 120.66066414
_cell_angle_gamma 77.85454143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2GaNi2
_chemical_formula_sum 'Pr2 Ga1 Ni2'
_cell_volume 101.34455080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29770500 0.79770500 0.50000000 1
Pr Pr1 1 0.70229500 0.20229500 0.50000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.73371600 0.50000000 0.23371600 1
Ni Ni4 1 0.26628400 0.50000000 0.76628400 1
| # generated using pymatgen
data_Pr2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28788400
_cell_length_b 5.48430400
_cell_length_c 8.61917801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2GaNi2
_chemical_formula_sum 'Pr4 Ga2 Ni4'
_cell_volume 202.68910201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.20229500 1.0
Pr Pr1 1 0.50000000 0.00000000 0.29770500 1.0
Pr Pr2 1 0.50000000 0.00000000 0.70229500 1.0
Pr Pr3 1 0.00000000 0.50000000 0.79770500 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26628400 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73371600 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76628400 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23371600 0.50000000 1.0
| [
[
-0.0003884210458761494,
3.2495531220647087,
-0.0009254293476689973
],
[
2.814711838304579,
1.3774955142842733,
1.1664497324642262
],
[
0,
0,
0
],
[
1.6734633173409894,
1.2321090190815522,
-1.5526210009198465
],
[
1.1408600999177136,
3.3949396... | [
[
3.953747370739154,
0,
-1.6594670685401776
],
[
-1.1394239534804513,
4.627048636348983,
-2.7147236283432656
],
[
0,
0,
5.539715
]
] | [
59,
59,
31,
28,
28
] | [
1,
1,
1
] | -0.446113 | 0 | 0 | 71 | 71 | [
"Ga",
"Ni",
"Pr"
] |
mp-625677 | mp-625677 | Y(HO)3 | # generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38166971
_cell_length_b 6.38166971
_cell_length_c 3.51804300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(HO)3
_chemical_formula_sum 'Y2 H6 O6'
_cell_volume 124.07961410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.31269200 1
Y Y1 1 0.33333300 0.66666700 0.81269200 1
H H2 1 0.14192300 0.86115000 0.35075700 1
H H3 1 0.71922700 0.85807700 0.35075700 1
H H4 1 0.13885000 0.28077300 0.35075700 1
H H5 1 0.85807700 0.13885000 0.85075700 1
H H6 1 0.28077300 0.14192300 0.85075700 1
H H7 1 0.86115000 0.71922700 0.85075700 1
O O8 1 0.08635800 0.69059900 0.30813600 1
O O9 1 0.60424100 0.91364200 0.30813600 1
O O10 1 0.30940100 0.39575900 0.30813600 1
O O11 1 0.91364200 0.30940100 0.80813600 1
O O12 1 0.39575900 0.08635800 0.80813600 1
O O13 1 0.69059900 0.60424100 0.80813600 1
| # generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38166971
_cell_length_b 6.38166971
_cell_length_c 3.51804300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(HO)3
_chemical_formula_sum 'Y2 H6 O6'
_cell_volume 124.07961043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.31269200 1.0
Y Y1 1 0.33333333 0.66666667 0.81269200 1.0
H H2 1 0.14192300 0.86115000 0.35075700 1.0
H H3 1 0.71922700 0.85807700 0.35075700 1.0
H H4 1 0.13885000 0.28077300 0.35075700 1.0
H H5 1 0.85807700 0.13885000 0.85075700 1.0
H H6 1 0.28077300 0.14192300 0.85075700 1.0
H H7 1 0.86115000 0.71922700 0.85075700 1.0
O O8 1 0.08635800 0.69059900 0.30813600 1.0
O O9 1 0.60424100 0.91364200 0.30813600 1.0
O O10 1 0.30940100 0.39575900 0.30813600 1.0
O O11 1 0.91364200 0.30940100 0.80813600 1.0
O O12 1 0.39575900 0.08635800 0.80813600 1.0
O O13 1 0.69059900 0.60424100 0.80813600 1.0
| [
[
2.417979098244001,
1.8422294189070032,
3.1908347572549753
],
[
0.6589575982440016,
3.684458837814006,
-1.9549004797136338e-7
],
[
2.2840647914490018,
4.742324079262392,
1.8518869090220653
],
[
2.2840647914490004,
1.551744841904328,
-0.009805517841905493
... | [
[
3.518043,
0,
2.154180049606376e-16
],
[
2.1159305668409205e-15,
5.526688256721009,
-3.190835148235072
],
[
0,
0,
6.381669710000001
]
] | [
39,
39,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.228875 | 3.9227 | 0.02136 | 173 | 173 | [
"H",
"O",
"Y"
] |
mp-984726 | mp-984726 | Dy(Al2Cu)4 | # generated using pymatgen
data_Dy(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73820374
_cell_length_b 6.73820374
_cell_length_c 6.73820374
_cell_angle_alpha 98.36731223
_cell_angle_beta 98.36731223
_cell_angle_gamma 135.15058585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Al2Cu)4
_chemical_formula_sum 'Dy1 Al8 Cu4'
_cell_volume 199.44552374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.71878000 0.21878000 1
Al Al2 1 0.28122000 0.50000000 0.78122000 1
Al Al3 1 0.65198100 0.00000000 0.65198100 1
Al Al4 1 0.00000000 0.34801900 0.34801900 1
Al Al5 1 0.00000000 0.65198100 0.65198100 1
Al Al6 1 0.34801900 0.00000000 0.34801900 1
Al Al7 1 0.71878000 0.50000000 0.21878000 1
Al Al8 1 0.50000000 0.28122000 0.78122000 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Dy(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80867200
_cell_length_b 8.80867200
_cell_length_c 5.14083200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Al2Cu)4
_chemical_formula_sum 'Dy2 Al16 Cu8'
_cell_volume 398.89104784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.71878000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.78122000 0.50000000 1.0
Al Al4 1 0.00000000 0.65198100 0.00000000 1.0
Al Al5 1 0.84801900 0.50000000 0.50000000 1.0
Al Al6 1 0.15198100 0.50000000 0.50000000 1.0
Al Al7 1 0.00000000 0.34801900 0.00000000 1.0
Al Al8 1 0.00000000 0.21878000 0.50000000 1.0
Al Al9 1 0.28122000 0.50000000 0.00000000 1.0
Al Al10 1 0.21878000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.28122000 0.00000000 1.0
Al Al12 1 0.50000000 0.15198100 0.50000000 1.0
Al Al13 1 0.34801900 0.00000000 0.00000000 1.0
Al Al14 1 0.65198100 0.00000000 0.00000000 1.0
Al Al15 1 0.50000000 0.84801900 0.50000000 1.0
Al Al16 1 0.50000000 0.71878000 0.00000000 1.0
Al Al17 1 0.78122000 0.00000000 0.50000000 1.0
Cu Cu18 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.8958765070822334,
1.3627087959562727,
6.459074853868371
],
[
5.271921820662727,
4.86596291058122,
7.439608935646468
],
[
3.2029542275211798,
4.060975607900021,
5.714959384974268
],
[
5.578999540724081,
2.1676960986374714,
6... | [
[
4.752090626670746,
0,
1.9610681633538838
],
[
2.376045313771189,
6.228671706537492,
0.9805340818567921
],
[
0,
0,
6.73820374
]
] | [
66,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.310574 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Dy"
] |
mp-1189962 | mp-1189962 | PrScS3 | # generated using pymatgen
data_PrScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53540000
_cell_length_b 7.18761300
_cell_length_c 9.62116000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrScS3
_chemical_formula_sum 'Pr4 Sc4 S12'
_cell_volume 451.94365788
_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 0.53778500 0.40358700 0.75000000 1
Pr Pr1 1 0.46221500 0.59641300 0.25000000 1
Pr Pr2 1 0.03778500 0.09641300 0.25000000 1
Pr Pr3 1 0.96221500 0.90358700 0.75000000 1
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.82144700 0.18955100 0.56080500 1
S S9 1 0.17855300 0.81044900 0.06080500 1
S S10 1 0.32144700 0.31044900 0.06080500 1
S S11 1 0.67855300 0.68955100 0.56080500 1
S S12 1 0.82144700 0.18955100 0.93919500 1
S S13 1 0.17855300 0.81044900 0.43919500 1
S S14 1 0.32144700 0.31044900 0.43919500 1
S S15 1 0.67855300 0.68955100 0.93919500 1
S S16 1 0.87409900 0.46398200 0.25000000 1
S S17 1 0.12590100 0.53601800 0.75000000 1
S S18 1 0.37409900 0.03601800 0.75000000 1
S S19 1 0.62590100 0.96398200 0.25000000 1
| # generated using pymatgen
data_PrScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53540000
_cell_length_b 7.18761300
_cell_length_c 9.62116000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrScS3
_chemical_formula_sum 'Pr4 Sc4 S12'
_cell_volume 451.94365788
_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 0.53778500 0.40358700 0.75000000 1.0
Pr Pr1 1 0.46221500 0.59641300 0.25000000 1.0
Pr Pr2 1 0.03778500 0.09641300 0.25000000 1.0
Pr Pr3 1 0.96221500 0.90358700 0.75000000 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.82144700 0.18955100 0.56080500 1.0
S S9 1 0.17855300 0.81044900 0.06080500 1.0
S S10 1 0.32144700 0.31044900 0.06080500 1.0
S S11 1 0.67855300 0.68955100 0.56080500 1.0
S S12 1 0.82144700 0.18955100 0.93919500 1.0
S S13 1 0.17855300 0.81044900 0.43919500 1.0
S S14 1 0.32144700 0.31044900 0.43919500 1.0
S S15 1 0.67855300 0.68955100 0.93919500 1.0
S S16 1 0.87409900 0.46398200 0.25000000 1.0
S S17 1 0.12590100 0.53601800 0.75000000 1.0
S S18 1 0.37409900 0.03601800 0.75000000 1.0
S S19 1 0.62590100 0.96398200 0.25000000 1.0
| [
[
3.514640089,
2.900827167831,
7.21587
],
[
3.0207599109999994,
4.2867858321689996,
2.4052900000000004
],
[
0.24694008899999995,
0.692979332169,
2.40529
],
[
6.288459911,
6.494633667831,
7.215870000000001
],
[
-2.2005718134899762e-16,
3.5938065... | [
[
6.5354,
0,
4.001778345573806e-16
],
[
-4.4011436269799523e-16,
7.187613,
4.4011436269799523e-16
],
[
0,
0,
9.62116
]
] | [
59,
59,
59,
59,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.303106 | 1.8377 | 0 | 62 | 62 | [
"Pr",
"S",
"Sc"
] |
mp-753670 | mp-753670 | CaPbI4 | # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87219487
_cell_length_b 8.87219487
_cell_length_c 8.06402824
_cell_angle_alpha 62.97569956
_cell_angle_beta 62.97569956
_cell_angle_gamma 30.13802874
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca1 Pb1 I4'
_cell_volume 281.21854252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.38092500 0.38092500 0.94412900 1
I I3 1 0.88271700 0.88271700 0.45755300 1
I I4 1 0.61907500 0.61907500 0.05587100 1
I I5 1 0.11728300 0.11728300 0.54244700 1
| # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.13421999
_cell_length_b 4.61322800
_cell_length_c 8.06402824
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.06993578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbI4
_chemical_formula_sum 'Ca2 Pb2 I8'
_cell_volume 562.43708423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1.0
I I4 1 0.38092500 0.00000000 0.05587100 1.0
I I5 1 0.38271700 0.50000000 0.54244700 1.0
I I6 1 0.11907500 0.50000000 0.94412900 1.0
I I7 1 0.11728300 0.00000000 0.45755300 1.0
I I8 1 0.88092500 0.50000000 0.05587100 1.0
I I9 1 0.88271700 0.00000000 0.54244700 1.0
I I10 1 0.61907500 0.00000000 0.94412900 1.0
I I11 1 0.61728300 0.50000000 0.45755300 1.0
| [
[
1.7340432212106134,
3.5577439987099164,
-2.4316985318849316
],
[
0,
0,
0
],
[
1.826337179565058,
6.71793856751599,
-2.088904942001428
],
[
0.07106843875640946,
3.255712879683438,
0.2639588298420021
],
[
1.6417492628561687,
0.3975494299038434,... | [
[
4.454594637296118,
0,
-1.199357817864265
],
[
-0.9865081948748915,
7.115487997419834,
-3.6640392459056006
],
[
0,
0,
8.87219487
]
] | [
20,
82,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.407429 | 2.9706 | 0.000317 | 12 | 12 | [
"Ca",
"I",
"Pb"
] |
mp-1076319 | mp-1076319 | Ca2Fe2O5 | # generated using pymatgen
data_Ca2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42374899
_cell_length_b 8.42374899
_cell_length_c 8.42374899
_cell_angle_alpha 142.06175019
_cell_angle_beta 140.51340706
_cell_angle_gamma 55.91326807
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Fe2O5
_chemical_formula_sum 'Ca4 Fe4 O10'
_cell_volume 231.90791411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92192700 0.39179100 0.52784500 1
Ca Ca1 1 0.07807300 0.60591800 0.46986400 1
Ca Ca2 1 0.36394600 0.89179100 0.46986400 1
Ca Ca3 1 0.63605400 0.10591800 0.52784500 1
Fe Fe4 1 0.00000000 0.01014900 0.01014900 1
Fe Fe5 1 0.50000000 0.51014900 0.01014900 1
Fe Fe6 1 0.68054500 0.70869700 0.88924200 1
Fe Fe7 1 0.31945500 0.20869700 0.02815200 1
O O8 1 0.26911100 0.27523600 0.51337600 1
O O9 1 0.73088900 0.24426500 0.00612600 1
O O10 1 0.26186000 0.77523600 0.00612600 1
O O11 1 0.73814000 0.74426500 0.51337600 1
O O12 1 0.93303500 0.89661700 0.11119200 1
O O13 1 0.06696500 0.17815600 0.96358200 1
O O14 1 0.28542600 0.39661700 0.96358200 1
O O15 1 0.71457400 0.67815600 0.11119200 1
O O16 1 0.63113700 0.35316900 0.48430600 1
O O17 1 0.36886300 0.85316900 0.72203200 1
| # generated using pymatgen
data_Ca2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47642400
_cell_length_b 5.69119600
_cell_length_c 14.88144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Fe2O5
_chemical_formula_sum 'Ca8 Fe8 O20'
_cell_volume 463.81582823
_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 0.50114550 0.02899050 0.89293650 1.0
Ca Ca1 1 0.00114550 0.47100950 0.60706350 1.0
Ca Ca2 1 0.00114550 0.47100950 0.89293650 1.0
Ca Ca3 1 0.50114550 0.02899050 0.60706350 1.0
Ca Ca4 1 0.00114550 0.52899050 0.39293650 1.0
Ca Ca5 1 0.50114550 0.97100950 0.10706350 1.0
Ca Ca6 1 0.50114550 0.97100950 0.39293650 1.0
Ca Ca7 1 0.00114550 0.52899050 0.10706350 1.0
Fe Fe8 1 0.98985100 0.00000000 0.00000000 1.0
Fe Fe9 1 0.48985100 0.50000000 0.00000000 1.0
Fe Fe10 1 0.04130300 0.93054500 0.75000000 1.0
Fe Fe11 1 0.54130300 0.56945500 0.75000000 1.0
Fe Fe12 1 0.48985100 0.50000000 0.50000000 1.0
Fe Fe13 1 0.98985100 0.00000000 0.50000000 1.0
Fe Fe14 1 0.54130300 0.43054500 0.25000000 1.0
Fe Fe15 1 0.04130300 0.06945500 0.25000000 1.0
O O16 1 0.24024950 0.75362550 0.51548550 1.0
O O17 1 0.74024950 0.74637450 0.98451450 1.0
O O18 1 0.74024950 0.74637450 0.51548550 1.0
O O19 1 0.24024950 0.75362550 0.98451450 1.0
O O20 1 0.96261300 0.07380500 0.85923000 1.0
O O21 1 0.46261300 0.42619500 0.64077000 1.0
O O22 1 0.46261300 0.42619500 0.85923000 1.0
O O23 1 0.96261300 0.07380500 0.64077000 1.0
O O24 1 0.39683100 0.88113700 0.75000000 1.0
O O25 1 0.89683100 0.61886300 0.75000000 1.0
O O26 1 0.74024950 0.25362550 0.01548550 1.0
O O27 1 0.24024950 0.24637450 0.48451450 1.0
O O28 1 0.24024950 0.24637450 0.01548550 1.0
O O29 1 0.74024950 0.25362550 0.48451450 1.0
O O30 1 0.46261300 0.57380500 0.35923000 1.0
O O31 1 0.96261300 0.92619500 0.14077000 1.0
O O32 1 0.96261300 0.92619500 0.35923000 1.0
O O33 1 0.46261300 0.57380500 0.14077000 1.0
O O34 1 0.89683100 0.38113700 0.25000000 1.0
O O35 1 0.39683100 0.11886300 0.25000000 1.0
| [
[
3.0864696853670255,
0.4150146021021207,
0.5750247282322594
],
[
1.4198664838960426,
4.900710451400639,
4.1501203554062505
],
[
0.12823472206839667,
3.381088183180645,
0.39237244819711115
],
[
4.3781014471946715,
1.9346368703221155,
4.332772635441398
],... | [
[
5.179020649692885,
0,
-1.780158683804057
],
[
-0.6608193441213694,
5.31572505350276,
-1.9225235661020283
],
[
0,
0,
8.42374899
]
] | [
20,
20,
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.409668 | 0 | 0.046525 | 46 | 46 | [
"Ca",
"Fe",
"O"
] |
mp-1177566 | mp-1177566 | Li3Ti2NbO6 | # generated using pymatgen
data_Li3Ti2NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79469397
_cell_length_b 6.79469397
_cell_length_c 6.10248120
_cell_angle_alpha 73.40320150
_cell_angle_beta 73.40320150
_cell_angle_gamma 24.91551918
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2NbO6
_chemical_formula_sum 'Li3 Ti2 Nb1 O6'
_cell_volume 113.49952384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.16849900 0.16849900 0.17575100 1
Li Li2 1 0.83150100 0.83150100 0.82424900 1
Ti Ti3 1 0.15848100 0.15848100 0.68168500 1
Ti Ti4 1 0.84151900 0.84151900 0.31831500 1
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.67150400 0.67150400 0.90600500 1
O O7 1 0.32506400 0.32506400 0.56267700 1
O O8 1 0.32849600 0.32849600 0.09399500 1
O O9 1 0.00092600 0.00092600 0.26416400 1
O O10 1 0.99907400 0.99907400 0.73583600 1
O O11 1 0.67493600 0.67493600 0.43732300 1
| # generated using pymatgen
data_Li3Ti2NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.26942999
_cell_length_b 2.93150000
_cell_length_c 6.10248120
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.00901474
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2NbO6
_chemical_formula_sum 'Li6 Ti4 Nb2 O12'
_cell_volume 226.99904760
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.83150100 0.00000000 0.17575100 1.0
Li Li2 1 0.66849900 0.50000000 0.82424900 1.0
Li Li3 1 0.50000000 0.00000000 0.50000000 1.0
Li Li4 1 0.33150100 0.50000000 0.17575100 1.0
Li Li5 1 0.16849900 0.00000000 0.82424900 1.0
Ti Ti6 1 0.84151900 0.00000000 0.68168500 1.0
Ti Ti7 1 0.65848100 0.50000000 0.31831500 1.0
Ti Ti8 1 0.34151900 0.50000000 0.68168500 1.0
Ti Ti9 1 0.15848100 0.00000000 0.31831500 1.0
Nb Nb10 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.82849600 0.50000000 0.90600500 1.0
O O13 1 0.67493600 0.00000000 0.56267700 1.0
O O14 1 0.67150400 0.00000000 0.09399500 1.0
O O15 1 0.99907400 0.00000000 0.26416400 1.0
O O16 1 0.50092600 0.50000000 0.73583600 1.0
O O17 1 0.82506400 0.50000000 0.43732300 1.0
O O18 1 0.32849600 0.00000000 0.90600500 1.0
O O19 1 0.17493600 0.50000000 0.56267700 1.0
O O20 1 0.17150400 0.50000000 0.09399500 1.0
O O21 1 0.49907400 0.50000000 0.26416400 1.0
O O22 1 0.00092600 0.00000000 0.73583600 1.0
O O23 1 0.32506400 0.00000000 0.43732300 1.0
| [
[
1.2386974770643921,
2.9177755015628724,
-1.1877318480083634
],
[
2.3124750715478437,
1.025603924350353,
3.672720692817337
],
[
0.1649198825809407,
4.809947078775392,
0.7465095811659366
],
[
2.14632440555434,
3.978007585565773,
2.9206399725295435
],
[... | [
[
2.862478735744957,
0,
-0.6323825827555742
],
[
-0.3850837816161726,
5.835551003125745,
-1.7430811132611523
],
[
0,
0,
6.79469397
]
] | [
3,
3,
3,
22,
22,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.807326 | 0 | 0.078193 | 12 | 12 | [
"Li",
"Nb",
"O",
"Ti"
] |
mp-1189480 | mp-1189480 | U3Sn4Pt3 | # generated using pymatgen
data_U3Sn4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44613272
_cell_length_b 8.44613272
_cell_length_c 8.44613272
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Sn4Pt3
_chemical_formula_sum 'U6 Sn8 Pt6'
_cell_volume 463.82250162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.87500000 0.25000000 0.12500000 1
U U1 1 0.62500000 0.75000000 0.37500000 1
U U2 1 0.25000000 0.12500000 0.87500000 1
U U3 1 0.75000000 0.37500000 0.62500000 1
U U4 1 0.12500000 0.87500000 0.25000000 1
U U5 1 0.37500000 0.62500000 0.75000000 1
Sn Sn6 1 0.67588600 0.50000000 0.00000000 1
Sn Sn7 1 0.50000000 0.00000000 0.67588600 1
Sn Sn8 1 0.00000000 0.67588600 0.50000000 1
Sn Sn9 1 0.82411400 0.82411400 0.82411400 1
Sn Sn10 1 0.50000000 0.00000000 0.17588600 1
Sn Sn11 1 0.17588600 0.50000000 0.00000000 1
Sn Sn12 1 0.00000000 0.17588600 0.50000000 1
Sn Sn13 1 0.32411400 0.32411400 0.32411400 1
Pt Pt14 1 0.37500000 0.25000000 0.62500000 1
Pt Pt15 1 0.12500000 0.75000000 0.87500000 1
Pt Pt16 1 0.25000000 0.62500000 0.37500000 1
Pt Pt17 1 0.75000000 0.87500000 0.12500000 1
Pt Pt18 1 0.62500000 0.37500000 0.25000000 1
Pt Pt19 1 0.87500000 0.12500000 0.75000000 1
| # generated using pymatgen
data_U3Sn4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75275400
_cell_length_b 9.75275400
_cell_length_c 9.75275400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Sn4Pt3
_chemical_formula_sum 'U12 Sn16 Pt12'
_cell_volume 927.64500311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.37500000 0.50000000 0.75000000 1.0
U U1 1 0.12500000 0.50000000 0.25000000 1.0
U U2 1 0.50000000 0.75000000 0.37500000 1.0
U U3 1 0.50000000 0.25000000 0.12500000 1.0
U U4 1 0.75000000 0.37500000 0.50000000 1.0
U U5 1 0.25000000 0.12500000 0.50000000 1.0
U U6 1 0.87500000 0.00000000 0.25000000 1.0
U U7 1 0.62500000 0.00000000 0.75000000 1.0
U U8 1 0.00000000 0.25000000 0.87500000 1.0
U U9 1 0.00000000 0.75000000 0.62500000 1.0
U U10 1 0.25000000 0.87500000 0.00000000 1.0
U U11 1 0.75000000 0.62500000 0.00000000 1.0
Sn Sn12 1 0.08794300 0.58794300 0.91205700 1.0
Sn Sn13 1 0.58794300 0.91205700 0.08794300 1.0
Sn Sn14 1 0.91205700 0.08794300 0.58794300 1.0
Sn Sn15 1 0.41205700 0.41205700 0.41205700 1.0
Sn Sn16 1 0.33794300 0.16205700 0.83794300 1.0
Sn Sn17 1 0.83794300 0.33794300 0.16205700 1.0
Sn Sn18 1 0.16205700 0.83794300 0.33794300 1.0
Sn Sn19 1 0.16205700 0.16205700 0.16205700 1.0
Sn Sn20 1 0.58794300 0.08794300 0.41205700 1.0
Sn Sn21 1 0.08794300 0.41205700 0.58794300 1.0
Sn Sn22 1 0.41205700 0.58794300 0.08794300 1.0
Sn Sn23 1 0.91205700 0.91205700 0.91205700 1.0
Sn Sn24 1 0.83794300 0.66205700 0.33794300 1.0
Sn Sn25 1 0.33794300 0.83794300 0.66205700 1.0
Sn Sn26 1 0.66205700 0.33794300 0.83794300 1.0
Sn Sn27 1 0.66205700 0.66205700 0.66205700 1.0
Pt Pt28 1 0.37500000 0.00000000 0.25000000 1.0
Pt Pt29 1 0.12500000 0.00000000 0.75000000 1.0
Pt Pt30 1 0.00000000 0.25000000 0.37500000 1.0
Pt Pt31 1 0.00000000 0.75000000 0.12500000 1.0
Pt Pt32 1 0.25000000 0.37500000 0.00000000 1.0
Pt Pt33 1 0.75000000 0.12500000 0.00000000 1.0
Pt Pt34 1 0.87500000 0.50000000 0.75000000 1.0
Pt Pt35 1 0.62500000 0.50000000 0.25000000 1.0
Pt Pt36 1 0.50000000 0.75000000 0.87500000 1.0
Pt Pt37 1 0.50000000 0.25000000 0.62500000 1.0
Pt Pt38 1 0.75000000 0.87500000 0.50000000 1.0
Pt Pt39 1 0.25000000 0.62500000 0.50000000 1.0
| [
[
6.470010865794724,
0.8620298109688371,
3.5192219656524624
],
[
3.4838520046586976,
2.586089432906511,
-0.7038443938794441
],
[
-1.1102230246251565e-16,
1.7240596219376738,
2.11153318
],
[
-2.220446049250313e-16,
5.172178865813022,
-2.1115331800000003
]... | [
[
7.963090296362737,
0,
-2.8153775745815843
],
[
-3.981545148181369,
6.896238487750695,
-2.815377572709208
],
[
0,
0,
8.44613272
]
] | [
92,
92,
92,
92,
92,
92,
50,
50,
50,
50,
50,
50,
50,
50,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.445522 | 0 | 0.020872 | 220 | 220 | [
"Pt",
"Sn",
"U"
] |
mp-753897 | mp-753897 | Li2Nb2Fe3O10 | # generated using pymatgen
data_Li2Nb2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20176400
_cell_length_b 5.35120946
_cell_length_c 8.07211996
_cell_angle_alpha 73.14962089
_cell_angle_beta 71.66009384
_cell_angle_gamma 78.22046693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Nb2Fe3O10
_chemical_formula_sum 'Li2 Nb2 Fe3 O10'
_cell_volume 202.53970515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57261400 0.36584700 0.58975100 1
Li Li1 1 0.43841200 0.39445300 0.23698400 1
Nb Nb2 1 0.95467600 0.05976500 0.31078300 1
Nb Nb3 1 0.06768800 0.90091700 0.68078800 1
Fe Fe4 1 0.49712800 0.99167500 0.98926100 1
Fe Fe5 1 0.97343300 0.66666100 0.12541900 1
Fe Fe6 1 0.97858300 0.32462700 0.89601300 1
O O7 1 0.75773700 0.40573900 0.33037100 1
O O8 1 0.76373200 0.19319900 0.77564500 1
O O9 1 0.22637700 0.10711600 0.44680400 1
O O10 1 0.21568800 0.29981800 0.07013800 1
O O11 1 0.24266300 0.98707900 0.84049700 1
O O12 1 0.75182000 0.06111600 0.13173000 1
O O13 1 0.77823100 0.67586500 0.93360300 1
O O14 1 0.79200100 0.87382900 0.54636500 1
O O15 1 0.25246300 0.78178100 0.20859200 1
O O16 1 0.22381100 0.54684300 0.68811200 1
| # generated using pymatgen
data_Li2Nb2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20176400
_cell_length_b 5.35120946
_cell_length_c 8.07211996
_cell_angle_alpha 73.14962089
_cell_angle_beta 71.66009384
_cell_angle_gamma 78.22046693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Nb2Fe3O10
_chemical_formula_sum 'Li2 Nb2 Fe3 O10'
_cell_volume 202.53970503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57261400 0.36584700 0.58975100 1.0
Li Li1 1 0.43841200 0.39445300 0.23698400 1.0
Nb Nb2 1 0.95467600 0.05976500 0.31078300 1.0
Nb Nb3 1 0.06768800 0.90091700 0.68078800 1.0
Fe Fe4 1 0.49712800 0.99167500 0.98926100 1.0
Fe Fe5 1 0.97343300 0.66666667 0.12541900 1.0
Fe Fe6 1 0.97858300 0.32462700 0.89601300 1.0
O O7 1 0.75773700 0.40573900 0.33037100 1.0
O O8 1 0.76373200 0.19319900 0.77564500 1.0
O O9 1 0.22637700 0.10711600 0.44680400 1.0
O O10 1 0.21568800 0.29981800 0.07013800 1.0
O O11 1 0.24266300 0.98707900 0.84049700 1.0
O O12 1 0.75182000 0.06111600 0.13173000 1.0
O O13 1 0.77823100 0.67586500 0.93360300 1.0
O O14 1 0.79200100 0.87382900 0.54636500 1.0
O O15 1 0.25246300 0.78178100 0.20859200 1.0
O O16 1 0.22381100 0.54684300 0.68811200 1.0
| [
[
3.0602394633086334,
1.8591339907447735,
6.265261252530849
],
[
2.4158236545678555,
2.0045018274066706,
3.2424009159547102
],
[
4.751810638249463,
0.30370931825834674,
4.163953324298783
],
[
0.9078150459737895,
4.578212798081736,
7.003669572319794
],
... | [
[
4.937548478817992,
0,
1.636754022759112
],
[
0.6366871360397875,
5.081725395437911,
1.551173485125484
],
[
0,
0,
8.07211996
]
] | [
3,
3,
41,
41,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.307229 | 1.5281 | 0.075317 | 1 | 1 | [
"Fe",
"Li",
"Nb",
"O"
] |
mp-1208428 | mp-1208428 | Tb5Ni2Bi | # generated using pymatgen
data_Tb5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72545240
_cell_length_b 8.72545240
_cell_length_c 8.72545240
_cell_angle_alpha 127.54203534
_cell_angle_beta 127.54203534
_cell_angle_gamma 77.36809609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ni2Bi
_chemical_formula_sum 'Tb10 Ni4 Bi2'
_cell_volume 405.15401200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1
Tb Tb2 1 0.78983700 0.28983700 0.81255600 1
Tb Tb3 1 0.21016300 0.71016300 0.18744400 1
Tb Tb4 1 0.47728100 0.97728100 0.18744400 1
Tb Tb5 1 0.28983700 0.47728100 0.50000000 1
Tb Tb6 1 0.02271900 0.21016300 0.50000000 1
Tb Tb7 1 0.52271900 0.02271900 0.81255600 1
Tb Tb8 1 0.71016300 0.52271900 0.50000000 1
Tb Tb9 1 0.97728100 0.78983700 0.50000000 1
Ni Ni10 1 0.13307200 0.63307200 0.76614400 1
Ni Ni11 1 0.86692800 0.36692800 0.23385600 1
Ni Ni12 1 0.63307200 0.86692800 0.50000000 1
Ni Ni13 1 0.36692800 0.13307200 0.50000000 1
Bi Bi14 1 0.25000000 0.25000000 0.00000000 1
Bi Bi15 1 0.75000000 0.75000000 0.00000000 1
| # generated using pymatgen
data_Tb5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71259600
_cell_length_b 7.71259600
_cell_length_c 13.62225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ni2Bi
_chemical_formula_sum 'Tb20 Ni8 Bi4'
_cell_volume 810.30802461
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.65627800 0.15627800 0.36644100 1.0
Tb Tb3 1 0.84372200 0.34372200 0.13355900 1.0
Tb Tb4 1 0.34372200 0.84372200 0.36644100 1.0
Tb Tb5 1 0.15627800 0.34372200 0.36644100 1.0
Tb Tb6 1 0.65627800 0.84372200 0.13355900 1.0
Tb Tb7 1 0.15627800 0.65627800 0.13355900 1.0
Tb Tb8 1 0.34372200 0.15627800 0.13355900 1.0
Tb Tb9 1 0.84372200 0.65627800 0.36644100 1.0
Tb Tb10 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb11 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.15627800 0.65627800 0.86644100 1.0
Tb Tb13 1 0.34372200 0.84372200 0.63355900 1.0
Tb Tb14 1 0.84372200 0.34372200 0.86644100 1.0
Tb Tb15 1 0.65627800 0.84372200 0.86644100 1.0
Tb Tb16 1 0.15627800 0.34372200 0.63355900 1.0
Tb Tb17 1 0.65627800 0.15627800 0.63355900 1.0
Tb Tb18 1 0.84372200 0.65627800 0.63355900 1.0
Tb Tb19 1 0.34372200 0.15627800 0.86644100 1.0
Ni Ni20 1 0.13307200 0.63307200 0.50000000 1.0
Ni Ni21 1 0.86692800 0.36692800 0.50000000 1.0
Ni Ni22 1 0.63307200 0.86692800 0.50000000 1.0
Ni Ni23 1 0.36692800 0.13307200 0.50000000 1.0
Ni Ni24 1 0.63307200 0.13307200 0.00000000 1.0
Ni Ni25 1 0.36692800 0.86692800 0.00000000 1.0
Ni Ni26 1 0.13307200 0.36692800 0.00000000 1.0
Ni Ni27 1 0.86692800 0.63307200 0.00000000 1.0
Bi Bi28 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi29 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi30 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.619529445355066,
3.3557705616129514,
-3.4086563289234086
],
[
3.8232074007466377,
6.559061620447335,
-3.692772560408803
],
[
1.4158514899634942,
0.15247950277856875,
5.600912302561985
],
[
2.815298422732203,
1.9452529445324263,... | [
[
6.918467974570808,
0,
-3.4086563292566985
],
[
-1.6794090838606759,
6.711541123225904,
-3.4086563285901192
],
[
0,
0,
8.7254524
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | -0.447665 | 0 | 0.012272 | 140 | 140 | [
"Bi",
"Ni",
"Tb"
] |
mp-1207809 | mp-1207809 | Y12Co5Bi | # generated using pymatgen
data_Y12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38297332
_cell_length_b 8.38297332
_cell_length_c 8.38297332
_cell_angle_alpha 110.74158344
_cell_angle_beta 110.59951875
_cell_angle_gamma 107.09833489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y12Co5Bi
_chemical_formula_sum 'Y12 Co5 Bi1'
_cell_volume 452.91378020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28870800 0.18286000 0.47156800 1
Y Y1 1 0.71129200 0.81714000 0.52843200 1
Y Y2 1 0.28870800 0.81714000 0.10584900 1
Y Y3 1 0.71129200 0.18286000 0.89415100 1
Y Y4 1 0.62101500 0.31161600 0.30939900 1
Y Y5 1 0.37898500 0.68838400 0.69060100 1
Y Y6 1 0.00221700 0.31161600 0.69060100 1
Y Y7 1 0.99778300 0.68838400 0.30939900 1
Y Y8 1 0.20690000 0.40204900 0.19514900 1
Y Y9 1 0.79310000 0.59795100 0.80485100 1
Y Y10 1 0.20690000 0.01175100 0.80485100 1
Y Y11 1 0.79310000 0.98824900 0.19514900 1
Co Co12 1 0.00000000 0.37924700 0.37924700 1
Co Co13 1 0.00000000 0.62075300 0.62075300 1
Co Co14 1 0.39023700 0.89023700 0.50000000 1
Co Co15 1 0.60976300 0.10976300 0.50000000 1
Co Co16 1 0.00000000 0.00000000 0.00000000 1
Bi Bi17 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Y12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52747200
_cell_length_b 9.54456800
_cell_length_c 9.96119800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y12Co5Bi
_chemical_formula_sum 'Y24 Co10 Bi2'
_cell_volume 905.82756089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81714000 0.28870800 0.00000000 1.0
Y Y1 1 0.68286000 0.21129200 0.50000000 1.0
Y Y2 1 0.68286000 0.78870800 0.50000000 1.0
Y Y3 1 0.81714000 0.71129200 0.00000000 1.0
Y Y4 1 0.00000000 0.30939900 0.68838400 1.0
Y Y5 1 0.50000000 0.19060100 0.81161600 1.0
Y Y6 1 0.50000000 0.19060100 0.18838400 1.0
Y Y7 1 0.00000000 0.30939900 0.31161600 1.0
Y Y8 1 0.80485100 0.00000000 0.79310000 1.0
Y Y9 1 0.69514900 0.50000000 0.70690000 1.0
Y Y10 1 0.69514900 0.50000000 0.29310000 1.0
Y Y11 1 0.80485100 0.00000000 0.20690000 1.0
Y Y12 1 0.31714000 0.78870800 0.50000000 1.0
Y Y13 1 0.18286000 0.71129200 0.00000000 1.0
Y Y14 1 0.18286000 0.28870800 0.00000000 1.0
Y Y15 1 0.31714000 0.21129200 0.50000000 1.0
Y Y16 1 0.50000000 0.80939900 0.18838400 1.0
Y Y17 1 0.00000000 0.69060100 0.31161600 1.0
Y Y18 1 0.00000000 0.69060100 0.68838400 1.0
Y Y19 1 0.50000000 0.80939900 0.81161600 1.0
Y Y20 1 0.30485100 0.50000000 0.29310000 1.0
Y Y21 1 0.19514900 0.00000000 0.20690000 1.0
Y Y22 1 0.19514900 0.00000000 0.79310000 1.0
Y Y23 1 0.30485100 0.50000000 0.70690000 1.0
Co Co24 1 0.62075300 0.00000000 0.00000000 1.0
Co Co25 1 0.37924700 0.00000000 0.00000000 1.0
Co Co26 1 0.00000000 0.50000000 0.10976300 1.0
Co Co27 1 0.50000000 0.00000000 0.39023700 1.0
Co Co28 1 0.00000000 0.00000000 0.00000000 1.0
Co Co29 1 0.12075300 0.50000000 0.50000000 1.0
Co Co30 1 0.87924700 0.50000000 0.50000000 1.0
Co Co31 1 0.50000000 0.00000000 0.60976300 1.0
Co Co32 1 0.00000000 0.50000000 0.89023700 1.0
Co Co33 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi34 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi35 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.2355304481624925,
4.90194819052549,
3.5281008767247526
],
[
2.5169211394524846,
1.9896633987029704,
-0.5786876351375972
],
[
4.102643388701585,
4.901941298913901,
-2.8748261367268513
],
[
-0.35019180108660747,
1.9896702903145593,
5.824239378314008
],... | [
[
7.839649712869626,
0,
-2.968860731239098
],
[
-4.087198125254648,
6.89161158922846,
-2.4646993471737453
],
[
0,
0,
8.38297332
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
83
] | [
1,
1,
1
] | -0.274667 | 0 | 0 | 71 | 71 | [
"Bi",
"Co",
"Y"
] |
mp-20481 | mp-20481 | MnSnPd2 | # generated using pymatgen
data_MnSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54801182
_cell_length_b 4.54801182
_cell_length_c 4.54801182
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnPd2
_chemical_formula_sum 'Mn1 Sn1 Pd2'
_cell_volume 66.51961957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_MnSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43186000
_cell_length_b 6.43186000
_cell_length_c 6.43186000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnPd2
_chemical_formula_sum 'Mn4 Sn4 Pd8'
_cell_volume 266.07847800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.6257958485546014,
1.8567180505244423,
4.54801182
],
[
1.3128979242773002,
0.9283590252622211,
2.2740059099999996
],
[
3.9386937728319014,
2.7850770757866634,
6.82201773
]
] | [
[
3.9386937728319,
0,
2.2740059099999996
],
[
1.3128979242773011,
3.7134361010488846,
2.2740059099999996
],
[
0,
0,
4.54801182
]
] | [
25,
50,
46,
46
] | [
1,
1,
1
] | -0.411135 | 0 | 0 | 225 | 225 | [
"Mn",
"Sn",
"Pd"
] |
mp-756288 | mp-756288 | Li3Cu4SnO8 | # generated using pymatgen
data_Li3Cu4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24745227
_cell_length_b 6.24745227
_cell_length_c 5.82704495
_cell_angle_alpha 62.74899319
_cell_angle_beta 62.74899319
_cell_angle_gamma 55.47789718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu4SnO8
_chemical_formula_sum 'Li3 Cu4 Sn1 O8'
_cell_volume 160.35911546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.27417600 0.27417600 0.25617300 1
O O9 1 0.24122000 0.70860000 0.75935400 1
O O10 1 0.70860000 0.24122000 0.75935400 1
O O11 1 0.79558100 0.79558100 0.24151400 1
O O12 1 0.20441900 0.20441900 0.75848600 1
O O13 1 0.29140000 0.75878000 0.24064600 1
O O14 1 0.75878000 0.29140000 0.24064600 1
O O15 1 0.72582400 0.72582400 0.74382700 1
| # generated using pymatgen
data_Li3Cu4SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05895800
_cell_length_b 5.81567600
_cell_length_c 5.82704495
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.15426324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu4SnO8
_chemical_formula_sum 'Li6 Cu8 Sn2 O16'
_cell_volume 320.71823084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.25000000 0.75000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.00000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu9 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu13 1 0.75000000 0.25000000 0.50000000 1.0
Sn Sn14 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.27417600 0.00000000 0.74382700 1.0
O O17 1 0.47491000 0.23369000 0.24064600 1.0
O O18 1 0.47491000 0.76631000 0.24064600 1.0
O O19 1 0.29558100 0.50000000 0.75848600 1.0
O O20 1 0.20441900 0.00000000 0.24151400 1.0
O O21 1 0.02509000 0.73369000 0.75935400 1.0
O O22 1 0.02509000 0.26631000 0.75935400 1.0
O O23 1 0.22582400 0.50000000 0.25617300 1.0
O O24 1 0.77417600 0.50000000 0.74382700 1.0
O O25 1 0.97491000 0.73369000 0.24064600 1.0
O O26 1 0.97491000 0.26631000 0.24064600 1.0
O O27 1 0.79558100 0.00000000 0.75848600 1.0
O O28 1 0.70441900 0.50000000 0.24151400 1.0
O O29 1 0.52509000 0.23369000 0.75935400 1.0
O O30 1 0.52509000 0.76631000 0.75935400 1.0
O O31 1 0.72582400 0.00000000 0.25617300 1.0
| [
[
1.1705409210197437,
4.986653996229301,
-0.8978519834150083
],
[
-0.701560432321808,
2.4933269981146506,
-1.334071457082847
],
[
-1.403120864643616,
4.986653996229301,
0.45558322083430625
],
[
1.8721013533415518,
2.49332699811465,
-2.687506661332161
],
... | [
[
5.147323571326719,
0,
-2.7068704084986286
],
[
-1.403120864643616,
4.986653996229301,
-2.668142914165694
],
[
0,
0,
6.24745227
]
] | [
3,
3,
3,
29,
29,
29,
29,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.501848 | 0 | 0.048603 | 12 | 12 | [
"Cu",
"Li",
"O",
"Sn"
] |
mp-555949 | mp-555949 | KEuPdO3 | # generated using pymatgen
data_KEuPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91814417
_cell_length_b 6.91814417
_cell_length_c 7.62940822
_cell_angle_alpha 75.82414125
_cell_angle_beta 75.82414125
_cell_angle_gamma 33.46870377
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuPdO3
_chemical_formula_sum 'K2 Eu2 Pd2 O6'
_cell_volume 194.67691725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64464600 0.64464600 0.43510900 1
K K1 1 0.35535400 0.35535400 0.56489100 1
Eu Eu2 1 0.34904300 0.34904300 0.07562700 1
Eu Eu3 1 0.65095700 0.65095700 0.92437300 1
Pd Pd4 1 0.00731500 0.00731500 0.21878300 1
Pd Pd5 1 0.99268500 0.99268500 0.78121700 1
O O6 1 0.17039400 0.17039400 0.13028400 1
O O7 1 0.15199300 0.15199300 0.72775100 1
O O8 1 0.50626100 0.50626100 0.18384500 1
O O9 1 0.49373900 0.49373900 0.81615500 1
O O10 1 0.82960600 0.82960600 0.86971600 1
O O11 1 0.84800700 0.84800700 0.27224900 1
| # generated using pymatgen
data_KEuPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.25032201
_cell_length_b 3.98394800
_cell_length_c 7.62940822
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.81678661
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuPdO3
_chemical_formula_sum 'K4 Eu4 Pd4 O12'
_cell_volume 389.35383501
_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 0.64464600 0.00000000 0.56489100 1.0
K K1 1 0.85535400 0.50000000 0.43510900 1.0
K K2 1 0.14464600 0.50000000 0.56489100 1.0
K K3 1 0.35535400 0.00000000 0.43510900 1.0
Eu Eu4 1 0.84904300 0.50000000 0.92437300 1.0
Eu Eu5 1 0.65095700 0.00000000 0.07562700 1.0
Eu Eu6 1 0.34904300 0.00000000 0.92437300 1.0
Eu Eu7 1 0.15095700 0.50000000 0.07562700 1.0
Pd Pd8 1 0.50731500 0.50000000 0.78121700 1.0
Pd Pd9 1 0.99268500 0.00000000 0.21878300 1.0
Pd Pd10 1 0.00731500 0.00000000 0.78121700 1.0
Pd Pd11 1 0.49268500 0.50000000 0.21878300 1.0
O O12 1 0.67039400 0.50000000 0.86971600 1.0
O O13 1 0.65199300 0.50000000 0.27224900 1.0
O O14 1 0.50626100 0.00000000 0.81615500 1.0
O O15 1 0.99373900 0.50000000 0.18384500 1.0
O O16 1 0.82960600 0.00000000 0.13028400 1.0
O O17 1 0.84800700 0.00000000 0.72775100 1.0
O O18 1 0.17039400 0.00000000 0.86971600 1.0
O O19 1 0.15199300 0.00000000 0.27224900 1.0
O O20 1 0.00626100 0.50000000 0.81615500 1.0
O O21 1 0.49373900 0.00000000 0.18384500 1.0
O O22 1 0.32960600 0.50000000 0.13028400 1.0
O O23 1 0.34800700 0.50000000 0.72775100 1.0
| [
[
-1.5756364933291903e-16,
4.551988442142016,
2.1155100982956765
],
[
1.9919740013221674,
1.852876062186086,
3.819652267006891
],
[
1.9919740013221674,
1.9337182619597146,
0.0654727124788183
],
[
-6.921017281419541e-16,
4.471146242368389,
5.869689652823745... | [
[
3.9839480026443344,
0,
2.4394645847039377e-16
],
[
-1.9919740013221674,
6.4048645043281045,
-1.6942458546974362
],
[
0,
0,
7.62940822
]
] | [
19,
19,
63,
63,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.023022 | 0 | 0.014041 | 12 | 12 | [
"Eu",
"K",
"O",
"Pd"
] |
mp-1188364 | mp-1188364 | Tl2Hg3S4 | # generated using pymatgen
data_Tl2Hg3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94914804
_cell_length_b 6.94914804
_cell_length_c 13.65254408
_cell_angle_alpha 68.33676129
_cell_angle_beta 68.33676129
_cell_angle_gamma 58.24740196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3S4
_chemical_formula_sum 'Tl4 Hg6 S8'
_cell_volume 508.09910247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.10776500 0.25567000 0.94280300 1
Tl Tl1 1 0.74433000 0.89223500 0.55719700 1
Tl Tl2 1 0.89223500 0.74433000 0.05719700 1
Tl Tl3 1 0.25567000 0.10776500 0.44280300 1
Hg Hg4 1 0.12442900 0.87557100 0.25000000 1
Hg Hg5 1 0.87557100 0.12442900 0.75000000 1
Hg Hg6 1 0.55435100 0.32903800 0.15275600 1
Hg Hg7 1 0.67096200 0.44564900 0.34724400 1
Hg Hg8 1 0.44564900 0.67096200 0.84724400 1
Hg Hg9 1 0.32903800 0.55435100 0.65275600 1
S S10 1 0.71295900 0.93773100 0.25210700 1
S S11 1 0.06226900 0.28704100 0.24789300 1
S S12 1 0.28704100 0.06226900 0.74789300 1
S S13 1 0.93773100 0.71295900 0.75210700 1
S S14 1 0.26658700 0.56869400 0.42265100 1
S S15 1 0.43130600 0.73341300 0.07734900 1
S S16 1 0.73341300 0.43130600 0.57734900 1
S S17 1 0.56869400 0.26658700 0.92265100 1
| # generated using pymatgen
data_Tl2Hg3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14114800
_cell_length_b 6.76425600
_cell_length_c 13.65254408
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.99735854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Hg3S4
_chemical_formula_sum 'Tl8 Hg12 S16'
_cell_volume 1016.19820461
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.81828250 0.07395250 0.94280300 1.0
Tl Tl1 1 0.68171750 0.57395250 0.55719700 1.0
Tl Tl2 1 0.18171750 0.92604750 0.05719700 1.0
Tl Tl3 1 0.31828250 0.42604750 0.44280300 1.0
Tl Tl4 1 0.31828250 0.57395250 0.94280300 1.0
Tl Tl5 1 0.18171750 0.07395250 0.55719700 1.0
Tl Tl6 1 0.68171750 0.42604750 0.05719700 1.0
Tl Tl7 1 0.81828250 0.92604750 0.44280300 1.0
Hg Hg8 1 0.50000000 0.37557100 0.25000000 1.0
Hg Hg9 1 0.50000000 0.62442900 0.75000000 1.0
Hg Hg10 1 0.55830550 0.88734350 0.15275600 1.0
Hg Hg11 1 0.44169450 0.88734350 0.34724400 1.0
Hg Hg12 1 0.44169450 0.11265650 0.84724400 1.0
Hg Hg13 1 0.55830550 0.11265650 0.65275600 1.0
Hg Hg14 1 0.00000000 0.87557100 0.25000000 1.0
Hg Hg15 1 0.00000000 0.12442900 0.75000000 1.0
Hg Hg16 1 0.05830550 0.38734350 0.15275600 1.0
Hg Hg17 1 0.94169450 0.38734350 0.34724400 1.0
Hg Hg18 1 0.94169450 0.61265650 0.84724400 1.0
Hg Hg19 1 0.05830550 0.61265650 0.65275600 1.0
S S20 1 0.17465500 0.11238600 0.25210700 1.0
S S21 1 0.32534500 0.61238600 0.24789300 1.0
S S22 1 0.82534500 0.88761400 0.74789300 1.0
S S23 1 0.67465500 0.38761400 0.75210700 1.0
S S24 1 0.58235950 0.15105350 0.42265100 1.0
S S25 1 0.41764050 0.15105350 0.07734900 1.0
S S26 1 0.41764050 0.84894650 0.57734900 1.0
S S27 1 0.58235950 0.84894650 0.92265100 1.0
S S28 1 0.67465500 0.61238600 0.25210700 1.0
S S29 1 0.82534500 0.11238600 0.24789300 1.0
S S30 1 0.32534500 0.38761400 0.74789300 1.0
S S31 1 0.17465500 0.88761400 0.75210700 1.0
S S32 1 0.08235950 0.65105350 0.42265100 1.0
S S33 1 0.91764050 0.65105350 0.07734900 1.0
S S34 1 0.91764050 0.34894650 0.57734900 1.0
S S35 1 0.08235950 0.34894650 0.92265100 1.0
| [
[
3.904643580062334,
4.210285299934341,
13.270448518042178
],
[
8.420829474549707,
4.892876807389944,
9.573982789871408
],
[
5.843961157985245,
1.8584894382818493,
2.37769066111279
],
[
1.3277752634978703,
1.1758979308262452,
6.074156389283564
],
[
... | [
[
6.525040266005839,
0,
1.7829774941957988
],
[
3.2235644720417382,
6.068774738216189,
1.0340521037235724
],
[
0,
0,
12.8311095812356
]
] | [
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.429334 | 1.8278 | 0 | 15 | 15 | [
"Hg",
"S",
"Tl"
] |
mp-1519163 | mp-1519163 | SrEuHfZrO6 | # generated using pymatgen
data_SrEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89105594
_cell_length_b 5.89105594
_cell_length_c 5.89105594
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuHfZrO6
_chemical_formula_sum 'Sr1 Eu1 Hf1 Zr1 O6'
_cell_volume 144.56542629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75195854 0.24804146 0.24804146 1
O O5 1 0.24804146 0.75195854 0.75195854 1
O O6 1 0.75195854 0.24804146 0.75195854 1
O O7 1 0.24804146 0.75195854 0.24804146 1
O O8 1 0.75195854 0.75195854 0.24804146 1
O O9 1 0.24804146 0.24804146 0.75195854 1
| # generated using pymatgen
data_SrEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33121121
_cell_length_b 8.33121121
_cell_length_c 8.33121121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuHfZrO6
_chemical_formula_sum 'Sr4 Eu4 Hf4 Zr4 O24'
_cell_volume 578.26170664
_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 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr12 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr13 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr14 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.24804146 1.0
O O17 1 0.00000000 0.00000000 0.75195854 1.0
O O18 1 0.00000000 0.74804146 0.50000000 1.0
O O19 1 0.00000000 0.25195854 0.50000000 1.0
O O20 1 0.75195854 0.00000000 0.00000000 1.0
O O21 1 0.74804146 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74804146 1.0
O O23 1 0.00000000 0.50000000 0.25195854 1.0
O O24 1 0.00000000 0.24804146 0.00000000 1.0
O O25 1 0.00000000 0.75195854 0.00000000 1.0
O O26 1 0.75195854 0.50000000 0.50000000 1.0
O O27 1 0.74804146 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74804146 1.0
O O29 1 0.50000000 0.00000000 0.25195854 1.0
O O30 1 0.50000000 0.74804146 0.00000000 1.0
O O31 1 0.50000000 0.25195854 0.00000000 1.0
O O32 1 0.25195854 0.00000000 0.50000000 1.0
O O33 1 0.24804146 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24804146 1.0
O O35 1 0.50000000 0.50000000 0.75195854 1.0
O O36 1 0.50000000 0.24804146 0.50000000 1.0
O O37 1 0.50000000 0.75195854 0.50000000 1.0
O O38 1 0.25195854 0.50000000 0.00000000 1.0
O O39 1 0.24804146 0.50000000 0.50000000 1.0
| [
[
1.7006013663850719,
1.2025067582659923,
2.945527970000001
],
[
5.101804099155217,
3.607520274797978,
8.83658391
],
[
0,
0,
0
],
[
3.4012027327701455,
2.4050135165319855,
5.891055940000001
],
[
2.5442406579773684,
3.616940905143315,
4.4067... | [
[
5.101804099155216,
0,
2.9455279700000006
],
[
1.7006013663850719,
4.810027033063971,
2.94552797
],
[
0,
0,
5.891055939999999
]
] | [
38,
63,
72,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.662731 | 0.4306 | 0.063448 | 216 | 216 | [
"Eu",
"Hf",
"O",
"Sr",
"Zr"
] |
mp-559106 | mp-559106 | KLi3PbO4 | # generated using pymatgen
data_KLi3PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02963200
_cell_length_b 6.02973166
_cell_length_c 7.07761623
_cell_angle_alpha 107.19396895
_cell_angle_beta 107.94179043
_cell_angle_gamma 88.16691995
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi3PbO4
_chemical_formula_sum 'K2 Li6 Pb2 O8'
_cell_volume 233.37266054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51241500 0.98659400 0.24989700 1
K K1 1 0.48758500 0.01340600 0.75010300 1
Li Li2 1 0.04900700 0.13120400 0.90904800 1
Li Li3 1 0.95099300 0.86879600 0.09095200 1
Li Li4 1 0.68488500 0.46157100 0.15703500 1
Li Li5 1 0.06493500 0.16433300 0.44571200 1
Li Li6 1 0.93506500 0.83566700 0.55428800 1
Li Li7 1 0.31511500 0.53842900 0.84296500 1
Pb Pb8 1 0.75496500 0.50768200 0.70213700 1
Pb Pb9 1 0.24503500 0.49231800 0.29786300 1
O O10 1 0.36362500 0.35911200 0.56349500 1
O O11 1 0.88216300 0.17442300 0.63551000 1
O O12 1 0.11783700 0.82557700 0.36449000 1
O O13 1 0.65410500 0.67174900 0.96845600 1
O O14 1 0.34589500 0.32825100 0.03154400 1
O O15 1 0.05870700 0.76683100 0.83074100 1
O O16 1 0.94129300 0.23316900 0.16925900 1
O O17 1 0.63637500 0.64088800 0.43650500 1
| # generated using pymatgen
data_KLi3PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02963200
_cell_length_b 6.02973166
_cell_length_c 7.07761623
_cell_angle_alpha 107.19396895
_cell_angle_beta 107.94179043
_cell_angle_gamma 88.16691995
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi3PbO4
_chemical_formula_sum 'K2 Li6 Pb2 O8'
_cell_volume 233.37266039
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51241500 0.98659400 0.24989700 1.0
K K1 1 0.48758500 0.01340600 0.75010300 1.0
Li Li2 1 0.04900700 0.13120400 0.90904800 1.0
Li Li3 1 0.95099300 0.86879600 0.09095200 1.0
Li Li4 1 0.68488500 0.46157100 0.15703500 1.0
Li Li5 1 0.06493500 0.16433300 0.44571200 1.0
Li Li6 1 0.93506500 0.83566700 0.55428800 1.0
Li Li7 1 0.31511500 0.53842900 0.84296500 1.0
Pb Pb8 1 0.75496500 0.50768200 0.70213700 1.0
Pb Pb9 1 0.24503500 0.49231800 0.29786300 1.0
O O10 1 0.36362500 0.35911200 0.56349500 1.0
O O11 1 0.88216300 0.17442300 0.63551000 1.0
O O12 1 0.11783700 0.82557700 0.36449000 1.0
O O13 1 0.65410500 0.67174900 0.96845600 1.0
O O14 1 0.34589500 0.32825100 0.03154400 1.0
O O15 1 0.05870700 0.76683100 0.83074100 1.0
O O16 1 0.94129300 0.23316900 0.16925900 1.0
O O17 1 0.63637500 0.64088800 0.43650500 1.0
| [
[
5.491979134725313,
2.933207096185595,
8.019255650579005
],
[
-0.10457852202566427,
2.791073216033203,
2.6982262646988104
],
[
0.7374964197386005,
0.28052980526090665,
0.9686129655318515
],
[
4.649904192961047,
5.44375050695789,
9.748868949745964
],
[... | [
[
5.760259838096632,
0,
1.7824338667163304
],
[
-0.37285922539698246,
5.724280312218798,
1.857431818561485
],
[
0,
0,
7.07761623
]
] | [
19,
19,
3,
3,
3,
3,
3,
3,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.847088 | 1.7345 | 0 | 2 | 2 | [
"K",
"Li",
"O",
"Pb"
] |
mp-864772 | mp-864772 | LiSc2Au | # generated using pymatgen
data_LiSc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79571416
_cell_length_b 4.79571416
_cell_length_c 4.79571416
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc2Au
_chemical_formula_sum 'Li1 Sc2 Au1'
_cell_volume 77.99106853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiSc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78216401
_cell_length_b 6.78216401
_cell_length_c 6.78216401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc2Au
_chemical_formula_sum 'Li4 Sc8 Au4'
_cell_volume 311.96427499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc9 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc10 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.153210291848751,
2.9367631610600116,
7.193571240000002
],
[
1.38440343061625,
0.9789210536866705,
2.3978570800000005
],
[
2.768806861232501,
1.9578421073733405,
4.795714160000001
]
] | [
[
4.15321029184875,
0,
2.3978570800000005
],
[
1.3844034306162503,
3.915684214746682,
2.3978570800000005
],
[
0,
0,
4.79571416
]
] | [
3,
21,
21,
79
] | [
1,
1,
1
] | -0.431467 | 0 | 0.056484 | 225 | 225 | [
"Li",
"Sc",
"Au"
] |
mp-28645 | mp-28645 | CaNiN | # generated using pymatgen
data_CaNiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55814900
_cell_length_b 3.55814900
_cell_length_c 7.06902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNiN
_chemical_formula_sum 'Ca2 Ni2 N2'
_cell_volume 89.49684327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.75000000 1
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.50000000 0.00000000 0.50000000 1
N N5 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CaNiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55814900
_cell_length_b 3.55814900
_cell_length_c 7.06902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNiN
_chemical_formula_sum 'Ca2 Ni2 N2'
_cell_volume 89.49684327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.75000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.00000000 0.50000000 1.0
N N5 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
5.301768
],
[
0,
0,
1.767256
],
[
1.7790745,
1.7790745,
2.1787378918696777e-16
],
[
1.7790745,
1.7790745,
3.534512
],
[
1.7790745,
0,
3.534512
],
[
-1.0893689459348388e-16,
1.7790745,
1.0893689459348388e-16
]
] | [
[
3.558149,
0,
2.1787378918696777e-16
],
[
-2.1787378918696777e-16,
3.558149,
2.1787378918696777e-16
],
[
0,
0,
7.069024
]
] | [
20,
20,
28,
28,
7,
7
] | [
1,
1,
1
] | -0.794883 | 0 | 0 | 131 | 131 | [
"Ca",
"N",
"Ni"
] |
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