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-11160 | mp-11160 | SmSbIr | # generated using pymatgen
data_SmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57203300
_cell_length_b 7.32776100
_cell_length_c 7.98952900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbIr
_chemical_formula_sum 'Sm4 Sb4 Ir4'
_cell_volume 267.67131341
_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 0.75000000 0.48727700 0.80725000 1
Sm Sm1 1 0.25000000 0.01272300 0.30725000 1
Sm Sm2 1 0.75000000 0.98727700 0.69275000 1
Sm Sm3 1 0.25000000 0.51272300 0.19275000 1
Sb Sb4 1 0.25000000 0.67738400 0.58751900 1
Sb Sb5 1 0.25000000 0.17738400 0.91248100 1
Sb Sb6 1 0.75000000 0.32261600 0.41248100 1
Sb Sb7 1 0.75000000 0.82261600 0.08751900 1
Ir Ir8 1 0.25000000 0.79494500 0.91077100 1
Ir Ir9 1 0.25000000 0.29494500 0.58922900 1
Ir Ir10 1 0.75000000 0.70505500 0.41077100 1
Ir Ir11 1 0.75000000 0.20505500 0.08922900 1
| # generated using pymatgen
data_SmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57203300
_cell_length_b 7.32776100
_cell_length_c 7.98952900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbIr
_chemical_formula_sum 'Sm4 Sb4 Ir4'
_cell_volume 267.67131341
_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 0.75000000 0.48727700 0.19275000 1.0
Sm Sm1 1 0.25000000 0.01272300 0.69275000 1.0
Sm Sm2 1 0.75000000 0.98727700 0.30725000 1.0
Sm Sm3 1 0.25000000 0.51272300 0.80725000 1.0
Sb Sb4 1 0.25000000 0.67738400 0.41248100 1.0
Sb Sb5 1 0.25000000 0.17738400 0.08751900 1.0
Sb Sb6 1 0.75000000 0.32261600 0.58751900 1.0
Sb Sb7 1 0.75000000 0.82261600 0.91248100 1.0
Ir Ir8 1 0.25000000 0.79494500 0.08922900 1.0
Ir Ir9 1 0.25000000 0.29494500 0.41077100 1.0
Ir Ir10 1 0.75000000 0.70505500 0.58922900 1.0
Ir Ir11 1 0.75000000 0.20505500 0.91077100 1.0
| [
[
3.42902475,
3.570649396797,
6.44954728525
],
[
1.14300825,
0.093231103203,
2.4547827852500004
],
[
3.4290247499999995,
7.2345298967969995,
5.53474621475
],
[
1.1430082499999998,
3.757111603203,
1.5399817147500003
],
[
1.1430082499999998,
4.96... | [
[
4.572033,
0,
2.7995627895230357e-16
],
[
-4.486959526783404e-16,
7.327761,
4.486959526783404e-16
],
[
0,
0,
7.989529
]
] | [
62,
62,
62,
62,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.886188 | 0 | 0 | 62 | 62 | [
"Ir",
"Sb",
"Sm"
] |
mp-1219916 | mp-1219916 | Pr(ZnGa)2 | # generated using pymatgen
data_Pr(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29357200
_cell_length_b 4.29357200
_cell_length_c 6.14932218
_cell_angle_alpha 69.56715003
_cell_angle_beta 69.56715003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ZnGa)2
_chemical_formula_sum 'Pr1 Zn2 Ga2'
_cell_volume 98.58165161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.38573000 0.38573000 0.22853900 1
Zn Zn2 1 0.61427000 0.61427000 0.77146100 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Ga Ga4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Pr(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29357200
_cell_length_b 4.29357200
_cell_length_c 10.69519201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ZnGa)2
_chemical_formula_sum 'Pr2 Zn4 Ga4'
_cell_volume 197.16330333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.11426950 1.0
Zn Zn3 1 0.00000000 0.00000000 0.38573050 1.0
Zn Zn4 1 0.00000000 0.00000000 0.61426950 1.0
Zn Zn5 1 0.50000000 0.50000000 0.88573050 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.3365557602262224,
1.5369404716854822,
3.587599116129795
],
[
2.1284490842254686,
2.447547349323153,
-0.4361293797059545
],
[
2.8779656975702,
0.9961219552521584,
1.5757348679677956
],
[
0.5870391468814911,
2.9883658657564767,
... | [
[
4.023428972914554,
0,
-1.4989262220322037
],
[
-0.5584241284628633,
3.9844878210086354,
-1.4989262210557093
],
[
0,
0,
6.149322179511753
]
] | [
59,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.473655 | 0 | 0 | 139 | 139 | [
"Ga",
"Pr",
"Zn"
] |
mp-1209907 | mp-1209907 | Nd2Si5Rh3 | # generated using pymatgen
data_Nd2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25631383
_cell_length_b 8.25631383
_cell_length_c 8.25631383
_cell_angle_alpha 138.29520013
_cell_angle_beta 105.50591290
_cell_angle_gamma 89.20240141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Si5Rh3
_chemical_formula_sum 'Nd4 Si10 Rh6'
_cell_volume 345.33906418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63569900 0.86874000 0.76695900 1
Nd Nd1 1 0.36430100 0.13126000 0.23304100 1
Nd Nd2 1 0.10178100 0.36874000 0.73304100 1
Nd Nd3 1 0.89821900 0.63126000 0.26695900 1
Si Si4 1 0.27442700 0.02442700 0.75000000 1
Si Si5 1 0.72557300 0.97557300 0.25000000 1
Si Si6 1 0.72557300 0.47557300 0.75000000 1
Si Si7 1 0.27442700 0.52442700 0.25000000 1
Si Si8 1 0.45429600 0.60691200 0.84738300 1
Si Si9 1 0.54570400 0.39308800 0.15261700 1
Si Si10 1 0.75952900 0.10691200 0.65261700 1
Si Si11 1 0.24047100 0.89308800 0.34738300 1
Si Si12 1 0.00000000 0.75000000 0.75000000 1
Si Si13 1 0.00000000 0.25000000 0.25000000 1
Rh Rh14 1 0.24799200 0.63812200 0.60987100 1
Rh Rh15 1 0.75200800 0.36187800 0.39012900 1
Rh Rh16 1 0.02825100 0.13812200 0.89012900 1
Rh Rh17 1 0.97174900 0.86187800 0.10987100 1
Rh Rh18 1 0.50000000 0.75000000 0.25000000 1
Rh Rh19 1 0.50000000 0.25000000 0.75000000 1
| # generated using pymatgen
data_Nd2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87786400
_cell_length_b 9.99431600
_cell_length_c 11.75717800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Si5Rh3
_chemical_formula_sum 'Nd8 Si20 Rh12'
_cell_volume 690.67812918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.76695900 0.86874000 1.0
Nd Nd1 1 0.00000000 0.23304100 0.13126000 1.0
Nd Nd2 1 0.50000000 0.23304100 0.86874000 1.0
Nd Nd3 1 0.50000000 0.76695900 0.13126000 1.0
Nd Nd4 1 0.50000000 0.26695900 0.36874000 1.0
Nd Nd5 1 0.50000000 0.73304100 0.63126000 1.0
Nd Nd6 1 0.00000000 0.73304100 0.36874000 1.0
Nd Nd7 1 0.00000000 0.26695900 0.63126000 1.0
Si Si8 1 0.25000000 0.50000000 0.77442700 1.0
Si Si9 1 0.75000000 0.50000000 0.22557300 1.0
Si Si10 1 0.25000000 0.50000000 0.22557300 1.0
Si Si11 1 0.75000000 0.50000000 0.77442700 1.0
Si Si12 1 0.50000000 0.34738350 0.10691250 1.0
Si Si13 1 0.50000000 0.65261650 0.89308750 1.0
Si Si14 1 0.00000000 0.65261650 0.10691250 1.0
Si Si15 1 0.00000000 0.34738350 0.89308750 1.0
Si Si16 1 0.75000000 0.00000000 0.00000000 1.0
Si Si17 1 0.25000000 0.00000000 0.00000000 1.0
Si Si18 1 0.75000000 0.00000000 0.27442700 1.0
Si Si19 1 0.25000000 0.00000000 0.72557300 1.0
Si Si20 1 0.75000000 0.00000000 0.72557300 1.0
Si Si21 1 0.25000000 0.00000000 0.27442700 1.0
Si Si22 1 0.00000000 0.84738350 0.60691250 1.0
Si Si23 1 0.00000000 0.15261650 0.39308750 1.0
Si Si24 1 0.50000000 0.15261650 0.60691250 1.0
Si Si25 1 0.50000000 0.84738350 0.39308750 1.0
Si Si26 1 0.25000000 0.50000000 0.50000000 1.0
Si Si27 1 0.75000000 0.50000000 0.50000000 1.0
Rh Rh28 1 0.00000000 0.60987050 0.63812150 1.0
Rh Rh29 1 0.00000000 0.39012950 0.36187850 1.0
Rh Rh30 1 0.50000000 0.39012950 0.63812150 1.0
Rh Rh31 1 0.50000000 0.60987050 0.36187850 1.0
Rh Rh32 1 0.75000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.25000000 0.50000000 0.00000000 1.0
Rh Rh34 1 0.50000000 0.10987050 0.13812150 1.0
Rh Rh35 1 0.50000000 0.89012950 0.86187850 1.0
Rh Rh36 1 0.00000000 0.89012950 0.13812150 1.0
Rh Rh37 1 0.00000000 0.10987050 0.86187850 1.0
Rh Rh38 1 0.25000000 0.00000000 0.50000000 1.0
Rh Rh39 1 0.75000000 0.00000000 0.50000000 1.0
| [
[
6.841518933712078,
6.839788481045103,
6.808014968009703
],
[
0.9555140386039314,
0.7750454080678006,
5.7478186254333785
],
[
2.8648497453636645,
2.77409160063772,
8.991584998216064
],
[
4.932183226952344,
4.840742288475183,
3.5642485952270166
],
[
... | [
[
5.492866978141584,
0,
2.092294815015638
],
[
2.3041659941744252,
7.614833889112903,
2.207224948200139
],
[
0,
0,
8.256313830227304
]
] | [
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.961232 | 0 | 0 | 72 | 72 | [
"Nd",
"Rh",
"Si"
] |
mp-1224040 | mp-1224040 | K4MgCu3F12 | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86411024
_cell_length_b 5.86411024
_cell_length_c 8.02611734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 87.27808972
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4MgCu3F12
_chemical_formula_sum 'K4 Mg1 Cu3 F12'
_cell_volume 275.68904213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.99802500 1
K K1 1 0.75000000 0.25000000 0.50197500 1
K K2 1 0.75000000 0.25000000 0.99802500 1
K K3 1 0.25000000 0.75000000 0.50197500 1
Mg Mg4 1 0.75000000 0.75000000 0.75000000 1
Cu Cu5 1 0.25000000 0.25000000 0.25000000 1
Cu Cu6 1 0.75000000 0.75000000 0.25000000 1
Cu Cu7 1 0.25000000 0.25000000 0.75000000 1
F F8 1 0.99144300 0.50855700 0.25000000 1
F F9 1 0.49521600 0.00478400 0.75000000 1
F F10 1 0.00478400 0.49521600 0.75000000 1
F F11 1 0.50855700 0.99144300 0.25000000 1
F F12 1 0.51939600 0.51939600 0.75000000 1
F F13 1 0.02085600 0.02085600 0.25000000 1
F F14 1 0.47914400 0.47914400 0.25000000 1
F F15 1 0.98060400 0.98060400 0.75000000 1
F F16 1 0.75000000 0.75000000 0.00517900 1
F F17 1 0.25000000 0.25000000 0.50420100 1
F F18 1 0.25000000 0.25000000 0.99579900 1
F F19 1 0.75000000 0.75000000 0.49482100 1
| # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09379600
_cell_length_b 8.48773362
_cell_length_c 8.02611734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4MgCu3F12
_chemical_formula_sum 'K8 Mg2 Cu6 F24'
_cell_volume 551.37808373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74802500 1.0
K K1 1 0.25000000 0.75000000 0.25197500 1.0
K K2 1 0.25000000 0.75000000 0.74802500 1.0
K K3 1 0.75000000 0.75000000 0.25197500 1.0
K K4 1 0.25000000 0.25000000 0.74802500 1.0
K K5 1 0.75000000 0.25000000 0.25197500 1.0
K K6 1 0.75000000 0.25000000 0.74802500 1.0
K K7 1 0.25000000 0.25000000 0.25197500 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
F F16 1 0.24144300 0.00000000 0.00000000 1.0
F F17 1 0.24521600 0.50000000 0.50000000 1.0
F F18 1 0.75478400 0.50000000 0.50000000 1.0
F F19 1 0.75855700 0.00000000 0.00000000 1.0
F F20 1 0.00000000 0.76939600 0.50000000 1.0
F F21 1 0.00000000 0.27085600 0.00000000 1.0
F F22 1 0.00000000 0.72914400 0.00000000 1.0
F F23 1 0.00000000 0.23060400 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.75517900 1.0
F F25 1 0.00000000 0.50000000 0.25420100 1.0
F F26 1 0.00000000 0.50000000 0.74579900 1.0
F F27 1 0.00000000 0.00000000 0.24482100 1.0
F F28 1 0.74144300 0.50000000 0.00000000 1.0
F F29 1 0.74521600 0.00000000 0.50000000 1.0
F F30 1 0.25478400 0.00000000 0.50000000 1.0
F F31 1 0.25855700 0.50000000 0.00000000 1.0
F F32 1 0.50000000 0.26939600 0.50000000 1.0
F F33 1 0.50000000 0.77085600 0.00000000 1.0
F F34 1 0.50000000 0.22914400 0.00000000 1.0
F F35 1 0.50000000 0.73060400 0.50000000 1.0
F F36 1 0.50000000 0.50000000 0.75517900 1.0
F F37 1 0.50000000 0.00000000 0.25420100 1.0
F F38 1 0.50000000 0.00000000 0.74579900 1.0
F F39 1 0.50000000 0.50000000 0.24482100 1.0
| [
[
4.189224641757962,
4.393120710836167,
8.010265758253501
],
[
1.3964082139193204,
1.4643735702787224,
4.0289102517465
],
[
1.3964082139193204,
1.4643735702787224,
8.010265758253501
],
[
4.189224641757962,
4.393120710836167,
4.028910251746501
],
[
... | [
[
5.86411024,
0,
3.5907319176316083e-16
],
[
-0.27847738432271735,
5.85749428111489,
3.5907319176316083e-16
],
[
0,
0,
8.02611734
]
] | [
19,
19,
19,
19,
12,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.644064 | 0 | 0.012802 | 65 | 65 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-1227336 | mp-1227336 | BaSrTi2O6 | # generated using pymatgen
data_BaSrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99101800
_cell_length_b 3.99101800
_cell_length_c 7.97502600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTi2O6
_chemical_formula_sum 'Ba1 Sr1 Ti2 O6'
_cell_volume 127.02800593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.00000000 0.00000000 0.74473400 1
Ti Ti3 1 0.00000000 0.00000000 0.25526600 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.74128700 1
O O7 1 0.00000000 0.50000000 0.25871300 1
O O8 1 0.50000000 0.00000000 0.74128700 1
O O9 1 0.50000000 0.00000000 0.25871300 1
| # generated using pymatgen
data_BaSrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99101800
_cell_length_b 3.99101800
_cell_length_c 7.97502600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTi2O6
_chemical_formula_sum 'Ba1 Sr1 Ti2 O6'
_cell_volume 127.02800593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.74473400 1.0
Ti Ti3 1 0.00000000 0.00000000 0.25526600 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.74128700 1.0
O O7 1 0.00000000 0.50000000 0.25871300 1.0
O O8 1 0.50000000 0.00000000 0.74128700 1.0
O O9 1 0.50000000 0.00000000 0.25871300 1.0
| [
[
1.9955089999999998,
1.995509,
2.443793709519736e-16
],
[
1.9955089999999998,
1.995509,
3.9875130000000003
],
[
0,
0,
5.939273013084
],
[
0,
0,
2.035752986916
],
[
0,
0,
0
],
[
0,
0,
3.987513
],
[
-1.221896854759868... | [
[
3.991018,
0,
2.443793709519736e-16
],
[
-2.443793709519736e-16,
3.991018,
2.443793709519736e-16
],
[
0,
0,
7.975026
]
] | [
56,
38,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.513699 | 1.7491 | 0.008545 | 123 | 123 | [
"Ba",
"O",
"Sr",
"Ti"
] |
mp-1207007 | mp-1207007 | Tm(MnSi)2 | # generated using pymatgen
data_Tm(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81961067
_cell_length_b 5.81961067
_cell_length_c 5.81961067
_cell_angle_alpha 141.30712711
_cell_angle_beta 141.30712711
_cell_angle_gamma 55.87388554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnSi)2
_chemical_formula_sum 'Tm1 Mn2 Si2'
_cell_volume 76.43968115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.38124400 0.38124400 0.00000000 1
Si Si4 1 0.61875600 0.61875600 0.00000000 1
| # generated using pymatgen
data_Tm(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85583200
_cell_length_b 3.85583200
_cell_length_c 10.28282999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(MnSi)2
_chemical_formula_sum 'Tm2 Mn4 Si4'
_cell_volume 152.87936189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.61875600 1.0
Si Si7 1 0.50000000 0.50000000 0.88124400 1.0
Si Si8 1 0.50000000 0.50000000 0.11875600 1.0
Si Si9 1 0.00000000 0.00000000 0.38124400 1.0
| [
[
0,
0,
0
],
[
2.6164562347207596,
0.9025886160524638,
1.6324483752377417
],
[
0.5731610153615688,
2.7077658481573916,
1.6324483752147199
],
[
1.216022438890387,
1.3764259773532221,
3.463413947002978
],
[
1.9735948111919412,
2.2339284868566334,... | [
[
3.6381038444003555,
0,
-1.2773569597507475
],
[
-0.4484865943180267,
3.6103544642098555,
-1.2773569597967906
],
[
0,
0,
5.819610669999999
]
] | [
69,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.604935 | 0 | 0 | 139 | 139 | [
"Mn",
"Si",
"Tm"
] |
mp-1224402 | mp-1224402 | HfAlMo | # generated using pymatgen
data_HfAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31451643
_cell_length_b 5.31451643
_cell_length_c 8.75583500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.42726302
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlMo
_chemical_formula_sum 'Hf4 Al4 Mo4'
_cell_volume 213.24053122
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33463800 0.66536200 0.18652700 1
Hf Hf1 1 0.67074900 0.32925100 0.31514800 1
Hf Hf2 1 0.67074900 0.32925100 0.68485200 1
Hf Hf3 1 0.33463800 0.66536200 0.81347300 1
Al Al4 1 0.99628800 0.00371200 0.24909300 1
Al Al5 1 0.99628800 0.00371200 0.75090700 1
Al Al6 1 0.82907100 0.65887300 0.00000000 1
Al Al7 1 0.34112700 0.17092900 0.00000000 1
Mo Mo8 1 0.83071400 0.16928600 0.00000000 1
Mo Mo9 1 0.17027000 0.34413900 0.50000000 1
Mo Mo10 1 0.65586100 0.82973000 0.50000000 1
Mo Mo11 1 0.16969800 0.83030200 0.50000000 1
| # generated using pymatgen
data_HfAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28015800
_cell_length_b 9.22476401
_cell_length_c 8.75583500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlMo
_chemical_formula_sum 'Hf8 Al8 Mo8'
_cell_volume 426.48106314
_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
Hf Hf0 1 0.50000000 0.16536200 0.81347300 1.0
Hf Hf1 1 0.00000000 0.32925100 0.68485200 1.0
Hf Hf2 1 0.00000000 0.32925100 0.31514800 1.0
Hf Hf3 1 0.50000000 0.16536200 0.18652700 1.0
Hf Hf4 1 0.00000000 0.66536200 0.81347300 1.0
Hf Hf5 1 0.50000000 0.82925100 0.68485200 1.0
Hf Hf6 1 0.50000000 0.82925100 0.31514800 1.0
Hf Hf7 1 0.00000000 0.66536200 0.18652700 1.0
Al Al8 1 0.00000000 0.00371200 0.75090700 1.0
Al Al9 1 0.00000000 0.00371200 0.24909300 1.0
Al Al10 1 0.75602800 0.41490100 0.00000000 1.0
Al Al11 1 0.24397200 0.41490100 0.00000000 1.0
Al Al12 1 0.50000000 0.50371200 0.75090700 1.0
Al Al13 1 0.50000000 0.50371200 0.24909300 1.0
Al Al14 1 0.25602800 0.91490100 0.00000000 1.0
Al Al15 1 0.74397200 0.91490100 0.00000000 1.0
Mo Mo16 1 0.00000000 0.16928600 0.00000000 1.0
Mo Mo17 1 0.74279550 0.08693450 0.50000000 1.0
Mo Mo18 1 0.25720450 0.08693450 0.50000000 1.0
Mo Mo19 1 0.50000000 0.33030200 0.50000000 1.0
Mo Mo20 1 0.50000000 0.66928600 0.00000000 1.0
Mo Mo21 1 0.24279550 0.58693450 0.50000000 1.0
Mo Mo22 1 0.75720450 0.58693450 0.50000000 1.0
Mo Mo23 1 0.00000000 0.83030200 0.50000000 1.0
| [
[
2.6400790022661926,
1.5254254257370934,
7.122635364955
],
[
7.973850653491015e-16,
3.0372627740917726,
5.996451111420001
],
[
7.973850653491015e-16,
3.0372627740917726,
2.7593838885800004
],
[
2.6400790022661926,
1.5254254257370934,
1.6331996350450009
... | [
[
5.280158004532384,
0,
1.495747028020278e-15
],
[
-2.6400790022661917,
4.612382003534952,
3.2542027675077597e-16
],
[
0,
0,
8.755835
]
] | [
72,
72,
72,
72,
13,
13,
13,
13,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.327814 | 0 | 0 | 38 | 38 | [
"Al",
"Hf",
"Mo"
] |
mp-1084762 | mp-1084762 | MnRe(PbO3)2 | # generated using pymatgen
data_MnRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77049976
_cell_length_b 5.77097775
_cell_length_c 5.77101098
_cell_angle_alpha 59.99812338
_cell_angle_beta 59.99649371
_cell_angle_gamma 59.99755164
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnRe(PbO3)2
_chemical_formula_sum 'Mn1 Re1 Pb2 O6'
_cell_volume 135.88578413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.24996500 0.25001200 0.25000900 1
Pb Pb3 1 0.75003500 0.74998800 0.74999100 1
O O4 1 0.76360200 0.23641800 0.23641700 1
O O5 1 0.76359200 0.23642400 0.76355900 1
O O6 1 0.76360000 0.76356300 0.23641600 1
O O7 1 0.23639800 0.76358200 0.76358300 1
O O8 1 0.23640800 0.76357600 0.23644100 1
O O9 1 0.23640000 0.23643700 0.76358400 1
| # generated using pymatgen
data_MnRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16102435
_cell_length_b 8.16102435
_cell_length_c 8.16102435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnRe(PbO3)2
_chemical_formula_sum 'Mn4 Re4 Pb8 O24'
_cell_volume 543.54314197
_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
Re Re4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.00000000 0.50000000 0.50000000 1.0
Re Re6 1 0.50000000 0.00000000 0.50000000 1.0
Re Re7 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb8 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb9 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb10 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb11 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb12 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb13 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb14 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb15 1 0.25000000 0.25000000 0.25000000 1.0
O O16 1 0.00000000 0.50000000 0.73641750 1.0
O O17 1 0.00000000 0.23641750 0.00000000 1.0
O O18 1 0.26358250 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.50000000 0.26358250 1.0
O O20 1 0.00000000 0.76358250 0.00000000 1.0
O O21 1 0.73641750 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.23641750 1.0
O O23 1 0.00000000 0.73641750 0.50000000 1.0
O O24 1 0.26358250 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.00000000 0.76358250 1.0
O O26 1 0.00000000 0.26358250 0.50000000 1.0
O O27 1 0.73641750 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.23641750 1.0
O O29 1 0.50000000 0.23641750 0.50000000 1.0
O O30 1 0.76358250 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.50000000 0.76358250 1.0
O O32 1 0.50000000 0.76358250 0.50000000 1.0
O O33 1 0.23641750 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.73641750 1.0
O O35 1 0.50000000 0.73641750 0.00000000 1.0
O O36 1 0.76358250 0.00000000 0.00000000 1.0
O O37 1 0.50000000 0.00000000 0.26358250 1.0
O O38 1 0.50000000 0.26358250 0.00000000 1.0
O O39 1 0.23641750 0.00000000 0.00000000 1.0
| [
[
3.3316917603561,
2.355935602188923,
5.770041189588268
],
[
0,
0,
0
],
[
4.997447684513882,
3.5338468608289317,
8.654934845315443
],
[
1.6659358361983174,
1.178024343548914,
2.885147533861093
],
[
2.453522399532446,
3.597900037981244,
7.29... | [
[
4.997709009817065,
0,
2.884713527086074
],
[
1.6656745108951365,
4.711871204377846,
2.884919303731153
],
[
0,
0,
5.77044954835931
]
] | [
25,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.800563 | 0.2103 | 0.054391 | 225 | 225 | [
"Mn",
"O",
"Pb",
"Re"
] |
mp-567442 | mp-567442 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33217919
_cell_length_b 4.33217919
_cell_length_c 44.38878300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998765
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 721.46745972
_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
Cd Cd0 1 0.33333300 0.66666700 0.83333000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.00000000 0.00000000 0.33335800 1
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.66666700 0.33333300 0.16667000 1
Cd Cd5 1 0.00000000 0.00000000 0.66664200 1
I I6 1 0.66666700 0.33333300 0.96115700 1
I I7 1 0.00000000 0.00000000 0.87225500 1
I I8 1 0.00000000 0.00000000 0.12774500 1
I I9 1 0.66666700 0.33333300 0.62775200 1
I I10 1 0.33333300 0.66666700 0.37224800 1
I I11 1 0.33333300 0.66666700 0.20560400 1
I I12 1 0.66666700 0.33333300 0.79439600 1
I I13 1 0.33333300 0.66666700 0.70560000 1
I I14 1 0.33333300 0.66666700 0.03884300 1
I I15 1 0.66666700 0.33333300 0.46115900 1
I I16 1 0.66666700 0.33333300 0.29440000 1
I I17 1 0.33333300 0.66666700 0.53884100 1
| # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33217919
_cell_length_b 4.33217919
_cell_length_c 44.38878300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 721.46736949
_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
Cd Cd0 1 0.33333333 0.66666667 0.83333000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.33333333 1.0
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd4 1 0.66666667 0.33333333 0.16667000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.66666667 1.0
I I6 1 0.66666667 0.33333333 0.96115700 1.0
I I7 1 0.00000000 0.00000000 0.87225500 1.0
I I8 1 0.00000000 0.00000000 0.12774500 1.0
I I9 1 0.66666667 0.33333333 0.62775200 1.0
I I10 1 0.33333333 0.66666667 0.37224800 1.0
I I11 1 0.33333333 0.66666667 0.20560400 1.0
I I12 1 0.66666667 0.33333333 0.79439600 1.0
I I13 1 0.33333333 0.66666667 0.70560000 1.0
I I14 1 0.33333333 0.66666667 0.03884300 1.0
I I15 1 0.66666667 0.33333333 0.46115900 1.0
I I16 1 0.66666667 0.33333333 0.29440000 1.0
I I17 1 0.33333333 0.66666667 0.53884100 1.0
| [
[
2.166089999344332,
1.2505923329459847,
7.398278462610005
],
[
0,
0,
0
],
[
0,
0,
29.592522000000002
],
[
0,
0,
22.1943915
],
[
2.0975147549622766e-16,
2.50118466589197,
36.990504537389995
],
[
0,
0,
14.796261000000001
],... | [
[
4.332179998688663,
0,
1.2272067147091597e-15
],
[
-2.166089999344332,
3.751776998837954,
2.6526946891831365e-16
],
[
0,
0,
44.388783
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837851 | 2.4054 | 0.001258 | 164 | 164 | [
"Cd",
"I"
] |
mp-1207386 | mp-1207386 | ZrNF | # generated using pymatgen
data_ZrNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37245700
_cell_length_b 5.44038500
_cell_length_c 5.45400011
_cell_angle_alpha 80.29583385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNF
_chemical_formula_sum 'Zr4 N4 F4'
_cell_volume 157.12981941
_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 0.47862900 0.67932800 0.71585900 1
Zr Zr1 1 0.52137100 0.32067200 0.28414100 1
Zr Zr2 1 0.97862900 0.32067200 0.78414100 1
Zr Zr3 1 0.02137100 0.67932800 0.21585900 1
N N4 1 0.24719000 0.46207700 0.50915300 1
N N5 1 0.75281000 0.53792300 0.49084700 1
N N6 1 0.74719000 0.53792300 0.99084700 1
N N7 1 0.25281000 0.46207700 0.00915300 1
F F8 1 0.17146900 0.95067900 0.84145800 1
F F9 1 0.82853100 0.04932100 0.15854200 1
F F10 1 0.67146900 0.04932100 0.65854200 1
F F11 1 0.32853100 0.95067900 0.34145800 1
| # generated using pymatgen
data_ZrNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44038500
_cell_length_b 5.37245700
_cell_length_c 5.45400011
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.70416615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNF
_chemical_formula_sum 'Zr4 N4 F4'
_cell_volume 157.12981929
_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 0.32067200 0.52137100 0.71585900 1.0
Zr Zr1 1 0.67932800 0.47862900 0.28414100 1.0
Zr Zr2 1 0.67932800 0.02137100 0.78414100 1.0
Zr Zr3 1 0.32067200 0.97862900 0.21585900 1.0
N N4 1 0.53792300 0.75281000 0.50915300 1.0
N N5 1 0.46207700 0.24719000 0.49084700 1.0
N N6 1 0.46207700 0.25281000 0.99084700 1.0
N N7 1 0.53792300 0.74719000 0.00915300 1.0
F F8 1 0.04932100 0.82853100 0.84145800 1.0
F F9 1 0.95067900 0.17146900 0.15854200 1.0
F F10 1 0.95067900 0.32853100 0.65854200 1.0
F F11 1 0.04932100 0.67146900 0.34145800 1.0
| [
[
2.801043278547,
1.7196163310986847,
3.610226968760388
],
[
2.5714137214529993,
3.642923370211953,
0.9267361190359198
],
[
0.11481477854699992,
3.642923370211953,
3.6537361740359193
],
[
5.257642221453,
1.7196163310986847,
0.8832269137603875
],
[
... | [
[
5.372457,
0,
3.289681134303396e-16
],
[
-3.283608540255338e-16,
5.362539701310638,
-0.917037022203693
],
[
0,
0,
5.45400011
]
] | [
40,
40,
40,
40,
7,
7,
7,
7,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.746622 | 2.0807 | 0 | 14 | 14 | [
"F",
"N",
"Zr"
] |
mp-1187206 | mp-1187206 | Ta3W | # generated using pymatgen
data_Ta3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63695454
_cell_length_b 4.63695454
_cell_length_c 4.63695454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3W
_chemical_formula_sum 'Ta3 W1'
_cell_volume 70.49909094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ta3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55764400
_cell_length_b 6.55764400
_cell_length_c 6.55764400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3W
_chemical_formula_sum 'Ta12 W4'
_cell_volume 281.99636356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta4 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta7 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta8 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta9 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta10 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta11 1 0.50000000 0.00000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.0157204278335845,
2.839543145870471,
6.9554318099999985
],
[
1.3385734759445282,
0.9465143819568234,
2.3184772699999994
],
[
2.677146951889056,
1.893028763913648,
4.63695454
],
[
0,
0,
0
]
] | [
[
4.015720427833585,
0,
2.3184772700000003
],
[
1.3385734759445282,
3.786057527827295,
2.31847727
],
[
0,
0,
4.636954539999999
]
] | [
73,
73,
73,
74
] | [
1,
1,
1
] | -0.042805 | 0 | 0 | 225 | 225 | [
"Ta",
"W"
] |
mp-12813 | mp-12813 | YbIn2Rh | # generated using pymatgen
data_YbIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51372038
_cell_length_b 5.51372038
_cell_length_c 8.35569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.57731525
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn2Rh
_chemical_formula_sum 'Yb2 In4 Rh2'
_cell_volume 177.80191396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06606200 0.93393800 0.25000000 1
Yb Yb1 1 0.93393800 0.06606200 0.75000000 1
In In2 1 0.64584500 0.35415500 0.54957500 1
In In3 1 0.35415500 0.64584500 0.45042500 1
In In4 1 0.64584500 0.35415500 0.95042500 1
In In5 1 0.35415500 0.64584500 0.04957500 1
Rh Rh6 1 0.21951600 0.78048400 0.75000000 1
Rh Rh7 1 0.78048400 0.21951600 0.25000000 1
| # generated using pymatgen
data_YbIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16863800
_cell_length_b 10.20915799
_cell_length_c 8.35569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn2Rh
_chemical_formula_sum 'Yb4 In8 Rh4'
_cell_volume 355.60382758
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.43393800 0.75000000 1.0
Yb Yb1 1 0.00000000 0.06606200 0.25000000 1.0
Yb Yb2 1 0.00000000 0.93393800 0.75000000 1.0
Yb Yb3 1 0.50000000 0.56606200 0.25000000 1.0
In In4 1 0.00000000 0.35415500 0.04957500 1.0
In In5 1 0.50000000 0.14584500 0.95042500 1.0
In In6 1 0.00000000 0.35415500 0.45042500 1.0
In In7 1 0.50000000 0.14584500 0.54957500 1.0
In In8 1 0.50000000 0.85415500 0.04957500 1.0
In In9 1 0.00000000 0.64584500 0.95042500 1.0
In In10 1 0.50000000 0.85415500 0.45042500 1.0
In In11 1 0.00000000 0.64584500 0.54957500 1.0
Rh Rh12 1 0.50000000 0.28048400 0.25000000 1.0
Rh Rh13 1 0.00000000 0.21951600 0.75000000 1.0
Rh Rh14 1 0.00000000 0.78048400 0.25000000 1.0
Rh Rh15 1 0.50000000 0.71951600 0.75000000 1.0
| [
[
2.084318999099753,
4.430141601787871,
6.266767500000001
],
[
6.521294044667106e-16,
0.6744373954281715,
2.0889225000000007
],
[
2.0863195203011623e-16,
3.6156243495180953,
3.7636116682500007
],
[
2.0843189990997533,
1.4889546476979474,
4.59207833175
],... | [
[
4.1686379981995065,
0,
1.1808790364506357e-15
],
[
-2.0843189990997537,
5.104578997216043,
3.376180007380264e-16
],
[
0,
0,
8.35569
]
] | [
70,
70,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.592275 | 0 | 0 | 63 | 63 | [
"In",
"Rh",
"Yb"
] |
mvc-4146 | mvc-4146 | Ca2SbMoO6 | # generated using pymatgen
data_Ca2SbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03674000
_cell_length_b 5.55375200
_cell_length_c 5.75111244
_cell_angle_alpha 89.90183889
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SbMoO6
_chemical_formula_sum 'Ca4 Sb2 Mo2 O12'
_cell_volume 256.69512588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.48502200 0.43364200 1
Ca Ca1 1 0.75000000 0.51497800 0.56635800 1
Ca Ca2 1 0.25000000 0.00671400 0.95230800 1
Ca Ca3 1 0.75000000 0.99328600 0.04769200 1
Sb Sb4 1 0.50000000 0.00000000 0.50000000 1
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.55324000 0.70536300 0.31607900 1
O O9 1 0.94542100 0.81917000 0.79083300 1
O O10 1 0.05324000 0.29463700 0.68392100 1
O O11 1 0.44542100 0.18083000 0.20916700 1
O O12 1 0.55457900 0.81917000 0.79083300 1
O O13 1 0.05457900 0.18083000 0.20916700 1
O O14 1 0.75000000 0.10445600 0.46045700 1
O O15 1 0.94676000 0.70536300 0.31607900 1
O O16 1 0.25000000 0.60954900 0.04438600 1
O O17 1 0.44676000 0.29463700 0.68392100 1
O O18 1 0.25000000 0.89554400 0.53954300 1
O O19 1 0.75000000 0.39045100 0.95561400 1
| # generated using pymatgen
data_Ca2SbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55375200
_cell_length_b 8.03674000
_cell_length_c 5.75111244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09816111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SbMoO6
_chemical_formula_sum 'Ca4 Sb2 Mo2 O12'
_cell_volume 256.69512587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51497800 0.75000000 0.43364200 1.0
Ca Ca1 1 0.48502200 0.25000000 0.56635800 1.0
Ca Ca2 1 0.99328600 0.75000000 0.95230800 1.0
Ca Ca3 1 0.00671400 0.25000000 0.04769200 1.0
Sb Sb4 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.29463700 0.44676000 0.31607900 1.0
O O9 1 0.18083000 0.05457900 0.79083300 1.0
O O10 1 0.70536300 0.94676000 0.68392100 1.0
O O11 1 0.81917000 0.55457900 0.20916700 1.0
O O12 1 0.18083000 0.44542100 0.79083300 1.0
O O13 1 0.81917000 0.94542100 0.20916700 1.0
O O14 1 0.89554400 0.25000000 0.46045700 1.0
O O15 1 0.29463700 0.05324000 0.31607900 1.0
O O16 1 0.39045100 0.75000000 0.04438600 1.0
O O17 1 0.70536300 0.55324000 0.68392100 1.0
O O18 1 0.10445600 0.75000000 0.53954300 1.0
O O19 1 0.60954900 0.25000000 0.95561400 1.0
| [
[
2.697964577087766,
2.4939202406587246,
2.0091850000000004
],
[
2.8656404227225982,
3.2571837590892803,
6.0275549999999996
],
[
0.046670981471407504,
5.476822347792023,
2.0091850000000004
],
[
5.516934018338956,
0.2742816519559818,
6.0275549999999996
],... | [
[
5.553752,
0,
3.4006923050291057e-16
],
[
0.009852999810363347,
5.751103999748004,
3.521540720591262e-16
],
[
0,
0,
8.03674
]
] | [
20,
20,
20,
20,
51,
51,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563672 | 0 | 0.020674 | 11 | 11 | [
"Ca",
"Mo",
"O",
"Sb"
] |
mp-571382 | mp-571382 | Nd(CoAs)2 | # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88381048
_cell_length_b 5.88381048
_cell_length_c 5.88381048
_cell_angle_alpha 139.70258503
_cell_angle_beta 139.70258503
_cell_angle_gamma 58.30516034
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoAs)2
_chemical_formula_sum 'Nd1 Co2 As2'
_cell_volume 84.42760705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.36487100 0.36487100 0.00000000 1
As As4 1 0.63512900 0.63512900 0.00000000 1
| # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05345000
_cell_length_b 4.05345000
_cell_length_c 10.27696401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoAs)2
_chemical_formula_sum 'Nd2 Co4 As4'
_cell_volume 168.85521449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.63512900 1.0
As As7 1 0.50000000 0.50000000 0.86487100 1.0
As As8 1 0.50000000 0.50000000 0.13512900 1.0
As As9 1 0.00000000 0.00000000 0.36487100 1.0
| [
[
0,
0,
0
],
[
2.7259648494323425,
0.9426860838058161,
1.5456623645771068
],
[
0.5671225079096006,
2.8280582514174486,
1.545662364378771
],
[
1.2015520771607122,
1.3758352563372476,
3.27476655882694
],
[
2.0915352801812306,
2.394909078886017,
... | [
[
3.8053860201937133,
0,
-1.3962428753237253
],
[
-0.5122986628517702,
3.7707443352232644,
-1.396242875720396
],
[
0,
0,
5.883810479999999
]
] | [
60,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.72917 | 0 | 0 | 139 | 139 | [
"As",
"Co",
"Nd"
] |
mp-1214561 | mp-1214561 | Ba2TbWO6 | # generated using pymatgen
data_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03023701
_cell_length_b 6.03023701
_cell_length_c 6.08487041
_cell_angle_alpha 59.67145368
_cell_angle_beta 59.67145368
_cell_angle_gamma 60.57396130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbWO6
_chemical_formula_sum 'Ba2 Tb1 W1 O6'
_cell_volume 156.33627881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24890900 0.24890900 0.25554400 1
Ba Ba1 1 0.75109100 0.75109100 0.74445600 1
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76851100 0.76851100 0.20216900 1
O O5 1 0.23148900 0.23148900 0.79783100 1
O O6 1 0.74463700 0.22122000 0.25505900 1
O O7 1 0.25536300 0.77878000 0.74494100 1
O O8 1 0.77878000 0.25536300 0.74494100 1
O O9 1 0.22122000 0.74463700 0.25505900 1
| # generated using pymatgen
data_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41434200
_cell_length_b 6.08247600
_cell_length_c 6.08487041
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.78697920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbWO6
_chemical_formula_sum 'Ba4 Tb2 W2 O12'
_cell_volume 312.67255749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75109100 0.00000000 0.25554400 1.0
Ba Ba1 1 0.74890900 0.50000000 0.74445600 1.0
Ba Ba2 1 0.25109100 0.50000000 0.25554400 1.0
Ba Ba3 1 0.24890900 0.00000000 0.74445600 1.0
Tb Tb4 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.00000000 1.0
W W7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.73148900 0.50000000 0.20216900 1.0
O O9 1 0.76851100 0.00000000 0.79783100 1.0
O O10 1 0.01707150 0.23829150 0.25505900 1.0
O O11 1 0.48292850 0.26170850 0.74494100 1.0
O O12 1 0.48292850 0.73829150 0.74494100 1.0
O O13 1 0.01707150 0.76170850 0.25505900 1.0
O O14 1 0.23148900 0.00000000 0.20216900 1.0
O O15 1 0.26851100 0.50000000 0.79783100 1.0
O O16 1 0.51707150 0.73829150 0.25505900 1.0
O O17 1 0.98292850 0.76170850 0.74494100 1.0
O O18 1 0.98292850 0.23829150 0.74494100 1.0
O O19 1 0.51707150 0.26170850 0.25505900 1.0
| [
[
1.7888403142331604,
1.2286589875342644,
3.023596413017882
],
[
0.005761740934372369,
3.707518440900482,
-0.06094316712940653
],
[
3.5233609454129162,
2.468088714217374,
0.0025092878307089107
],
[
0,
0,
0
],
[
2.4409872350740582,
3.79350665170... | [
[
5.252119835658302,
0,
-2.9576346702270557
],
[
-3.457517780490769,
4.936177428434747,
-0.10994909388446837
],
[
0,
0,
6.03023701
]
] | [
56,
56,
65,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.141059 | 1.7174 | 0 | 12 | 12 | [
"Ba",
"O",
"Tb",
"W"
] |
mp-25234 | mp-25234 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81982801
_cell_length_b 5.06192040
_cell_length_c 4.94505602
_cell_angle_alpha 71.09681471
_cell_angle_beta 89.99967198
_cell_angle_gamma 89.99982573
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 66.77766084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000500 0.19584400 0.76732100 1
O O3 1 0.00000200 0.19585000 0.26731500 1
O O4 1 0.49999500 0.80415500 0.23267900 1
O O5 1 0.99999800 0.80415000 0.73268400 1
| # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83304544
_cell_length_b 2.83304544
_cell_length_c 14.36677517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co3 O6'
_cell_volume 99.86125239
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.33333333 1.0
Co Co2 1 0.33333333 0.66666667 0.66666667 1.0
O O3 1 0.66666667 0.33333333 0.06528233 1.0
O O4 1 0.00000000 0.00000000 0.26805100 1.0
O O5 1 0.33333333 0.66666667 0.39861567 1.0
O O6 1 0.66666667 0.33333333 0.60138433 1.0
O O7 1 0.00000000 0.00000000 0.73194900 1.0
O O8 1 0.33333333 0.66666667 0.93471767 1.0
| [
[
1.409925723902414,
2.3391780211189848,
0.8010292228239867
],
[
0,
0,
0
],
[
1.4099053593414526,
1.0885552055518883,
4.44334131095913
],
[
2.819839542868524,
3.4277612968071267,
5.24434977458566
],
[
1.4099460884633757,
3.5898008366860807,
... | [
[
2.8198280099869564,
0,
0.000008576747387778899
],
[
0.000023437817871884715,
4.6783560422379695,
1.6020498689005855
],
[
0,
0,
5.0619204
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.072662 | 0 | 0.008137 | 166 | 166 | [
"Co",
"O"
] |
mp-1106354 | mp-1106354 | Ce7Ni3 | # generated using pymatgen
data_Ce7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98805500
_cell_length_b 9.46263248
_cell_length_c 9.46263248
_cell_angle_alpha 119.87207075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7Ni3
_chemical_formula_sum 'Ce14 Ni6'
_cell_volume 464.94198451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41631200 0.33327200 0.66672800 1
Ce Ce1 1 0.91631200 0.66672800 0.33327200 1
Ce Ce2 1 0.24301800 0.12907800 0.87092200 1
Ce Ce3 1 0.24402000 0.74150000 0.87040700 1
Ce Ce4 1 0.24402000 0.12959300 0.25850000 1
Ce Ce5 1 0.74301800 0.87092200 0.12907800 1
Ce Ce6 1 0.74402000 0.25850000 0.12959300 1
Ce Ce7 1 0.74402000 0.87040700 0.74150000 1
Ce Ce8 1 0.47157500 0.54095700 0.45904300 1
Ce Ce9 1 0.47176100 0.91787100 0.45878600 1
Ce Ce10 1 0.47176100 0.54121400 0.08212900 1
Ce Ce11 1 0.97157500 0.45904300 0.54095700 1
Ce Ce12 1 0.97176100 0.08212900 0.54121400 1
Ce Ce13 1 0.97176100 0.45878600 0.91787100 1
Ni Ni14 1 0.19890200 0.81241300 0.18758700 1
Ni Ni15 1 0.19881500 0.37516500 0.18739200 1
Ni Ni16 1 0.19881500 0.81260800 0.62483500 1
Ni Ni17 1 0.69890200 0.18758700 0.81241300 1
Ni Ni18 1 0.69881500 0.62483500 0.81260800 1
Ni Ni19 1 0.69881500 0.18739200 0.37516500 1
| # generated using pymatgen
data_Ce7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46263248
_cell_length_b 9.46263248
_cell_length_c 5.98805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7Ni3
_chemical_formula_sum 'Ce14 Ni6'
_cell_volume 464.34455576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.41631200 1.0
Ce Ce1 1 0.66666667 0.33333333 0.91631200 1.0
Ce Ce2 1 0.12917550 0.87082450 0.24301800 1.0
Ce Ce3 1 0.74164900 0.87082450 0.24301800 1.0
Ce Ce4 1 0.12917550 0.25835100 0.24301800 1.0
Ce Ce5 1 0.87082450 0.12917550 0.74301800 1.0
Ce Ce6 1 0.25835100 0.12917550 0.74301800 1.0
Ce Ce7 1 0.87082450 0.74164900 0.74301800 1.0
Ce Ce8 1 0.54105450 0.45894550 0.47157500 1.0
Ce Ce9 1 0.91789100 0.45894550 0.47157500 1.0
Ce Ce10 1 0.54105450 0.08210900 0.47157500 1.0
Ce Ce11 1 0.45894550 0.54105450 0.97157500 1.0
Ce Ce12 1 0.08210900 0.54105450 0.97157500 1.0
Ce Ce13 1 0.45894550 0.91789100 0.97157500 1.0
Ni Ni14 1 0.81251050 0.18748950 0.19890200 1.0
Ni Ni15 1 0.37497900 0.18748950 0.19890200 1.0
Ni Ni16 1 0.81251050 0.62502100 0.19890200 1.0
Ni Ni17 1 0.18748950 0.81251050 0.69890200 1.0
Ni Ni18 1 0.62502100 0.81251050 0.69890200 1.0
Ni Ni19 1 0.18748950 0.37497900 0.69890200 1.0
| [
[
2.49289915316,
2.7346379667053506,
4.737708370125933
],
[
5.48692665316,
5.470282465384331,
0.011625756595829923
],
[
1.45520514999,
1.0591396801003181,
7.632869281660778
],
[
1.4612051810999995,
6.084321672123723,
4.741646826695592
],
[
1.461205... | [
[
5.988055,
0,
3.666626194434152e-16
],
[
-5.024372933748611e-16,
8.205423698076498,
-4.713007042918096
],
[
0,
0,
9.46263248
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.170714 | 0 | 0.017905 | 186 | 186 | [
"Ce",
"Ni"
] |
mp-3858 | mp-3858 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52965100
_cell_length_b 5.58393400
_cell_length_c 7.86973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na4 Ta4 O12'
_cell_volume 242.99527616
_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 0.99709600 0.98001600 0.75000000 1
Na Na1 1 0.00290400 0.01998400 0.25000000 1
Na Na2 1 0.50290400 0.48001600 0.75000000 1
Na Na3 1 0.49709600 0.51998400 0.25000000 1
Ta Ta4 1 0.50000000 0.00000000 0.50000000 1
Ta Ta5 1 0.50000000 0.00000000 0.00000000 1
Ta Ta6 1 0.00000000 0.50000000 0.50000000 1
Ta Ta7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.21490000 0.78453200 0.46905500 1
O O9 1 0.78510000 0.21546800 0.96905500 1
O O10 1 0.28510000 0.28453200 0.46905500 1
O O11 1 0.71490000 0.71546800 0.96905500 1
O O12 1 0.21490000 0.78453200 0.03094500 1
O O13 1 0.78510000 0.21546800 0.53094500 1
O O14 1 0.28510000 0.28453200 0.03094500 1
O O15 1 0.71490000 0.71546800 0.53094500 1
O O16 1 0.06239800 0.51119900 0.75000000 1
O O17 1 0.93760200 0.48880100 0.25000000 1
O O18 1 0.43760200 0.01119900 0.75000000 1
O O19 1 0.56239800 0.98880100 0.25000000 1
| # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52965100
_cell_length_b 5.58393400
_cell_length_c 7.86973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na4 Ta4 O12'
_cell_volume 242.99527616
_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 0.99709600 0.98001600 0.75000000 1.0
Na Na1 1 0.00290400 0.01998400 0.25000000 1.0
Na Na2 1 0.50290400 0.48001600 0.75000000 1.0
Na Na3 1 0.49709600 0.51998400 0.25000000 1.0
Ta Ta4 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.21490000 0.78453200 0.46905500 1.0
O O9 1 0.78510000 0.21546800 0.96905500 1.0
O O10 1 0.28510000 0.28453200 0.46905500 1.0
O O11 1 0.71490000 0.71546800 0.96905500 1.0
O O12 1 0.21490000 0.78453200 0.03094500 1.0
O O13 1 0.78510000 0.21546800 0.53094500 1.0
O O14 1 0.28510000 0.28453200 0.03094500 1.0
O O15 1 0.71490000 0.71546800 0.53094500 1.0
O O16 1 0.06239800 0.51119900 0.75000000 1.0
O O17 1 0.93760200 0.48880100 0.25000000 1.0
O O18 1 0.43760200 0.01119900 0.75000000 1.0
O O19 1 0.56239800 0.98880100 0.25000000 1.0
| [
[
5.513592893496,
5.472344662944,
5.9022975
],
[
0.016058106503999994,
0.111589337056,
1.9674325
],
[
2.780883606504,
2.680377662944,
5.9022975
],
[
2.748767393496,
2.903556337056,
1.9674325000000004
],
[
2.7648255,
0,
3.934865
],
[
... | [
[
5.529651,
0,
3.3859346987759804e-16
],
[
-3.4191734498750383e-16,
5.583934,
3.4191734498750383e-16
],
[
0,
0,
7.86973
]
] | [
11,
11,
11,
11,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.068661 | 2.5927 | 0 | 62 | 62 | [
"Na",
"O",
"Ta"
] |
mp-6181 | mp-6181 | NaNb(CuS2)2 | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67046718
_cell_length_b 9.67046718
_cell_length_c 7.67298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.36923346
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb(CuS2)2
_chemical_formula_sum 'Na2 Nb2 Cu4 S8'
_cell_volume 397.41352069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66314200 0.00259200 0.25000000 1
Na Na1 1 0.00259200 0.66314200 0.75000000 1
Nb Nb2 1 0.88723400 0.66727100 0.25000000 1
Nb Nb3 1 0.66727100 0.88723400 0.75000000 1
Cu Cu4 1 0.76126400 0.76126400 0.00000000 1
Cu Cu5 1 0.76126400 0.76126400 0.50000000 1
Cu Cu6 1 0.37903500 0.17088900 0.25000000 1
Cu Cu7 1 0.17088900 0.37903500 0.75000000 1
S S8 1 0.23946500 0.82726100 0.25000000 1
S S9 1 0.82726100 0.23946500 0.75000000 1
S S10 1 0.63293500 0.42484200 0.00740800 1
S S11 1 0.42484200 0.63293500 0.99259200 1
S S12 1 0.00450900 0.01271600 0.75000000 1
S S13 1 0.01271600 0.00450900 0.25000000 1
S S14 1 0.42484200 0.63293500 0.50740800 1
S S15 1 0.63293500 0.42484200 0.49259200 1
| # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59511600
_cell_length_b 18.51395201
_cell_length_c 7.67298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb(CuS2)2
_chemical_formula_sum 'Na4 Nb4 Cu8 S16'
_cell_volume 794.82704179
_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 0.33286700 0.66972500 0.75000000 1.0
Na Na1 1 0.83286700 0.83027500 0.25000000 1.0
Na Na2 1 0.83286700 0.16972500 0.75000000 1.0
Na Na3 1 0.33286700 0.33027500 0.25000000 1.0
Nb Nb4 1 0.77725250 0.89001850 0.75000000 1.0
Nb Nb5 1 0.27725250 0.60998150 0.25000000 1.0
Nb Nb6 1 0.27725250 0.39001850 0.75000000 1.0
Nb Nb7 1 0.77725250 0.10998150 0.25000000 1.0
Cu Cu8 1 0.76126400 0.00000000 0.00000000 1.0
Cu Cu9 1 0.76126400 0.00000000 0.50000000 1.0
Cu Cu10 1 0.27496200 0.89592700 0.75000000 1.0
Cu Cu11 1 0.77496200 0.60407300 0.25000000 1.0
Cu Cu12 1 0.26126400 0.50000000 0.00000000 1.0
Cu Cu13 1 0.26126400 0.50000000 0.50000000 1.0
Cu Cu14 1 0.77496200 0.39592700 0.75000000 1.0
Cu Cu15 1 0.27496200 0.10407300 0.25000000 1.0
S S16 1 0.03336300 0.79389800 0.75000000 1.0
S S17 1 0.53336300 0.70610200 0.25000000 1.0
S S18 1 0.52888850 0.89595350 0.99259200 1.0
S S19 1 0.02888850 0.60404650 0.00740800 1.0
S S20 1 0.50861250 0.50410350 0.25000000 1.0
S S21 1 0.00861250 0.99589650 0.75000000 1.0
S S22 1 0.02888850 0.60404650 0.49259200 1.0
S S23 1 0.52888850 0.89595350 0.50740800 1.0
S S24 1 0.53336300 0.29389800 0.75000000 1.0
S S25 1 0.03336300 0.20610200 0.25000000 1.0
S S26 1 0.02888850 0.39595350 0.99259200 1.0
S S27 1 0.52888850 0.10404650 0.00740800 1.0
S S28 1 0.00861250 0.00410350 0.25000000 1.0
S S29 1 0.50861250 0.49589650 0.75000000 1.0
S S30 1 0.52888850 0.10404650 0.49259200 1.0
S S31 1 0.02888850 0.39595350 0.50740800 1.0
| [
[
3.551708480976136,
1.9182465,
5.314462481397553
],
[
0.013882439029183772,
5.7547394999999995,
3.278444661429947
],
[
4.751918175006832,
1.9182465,
0.6910640420618578
],
[
3.5738229064203866,
5.7547394999999995,
6.463274375422126
],
[
4.077238065... | [
[
5.355879255085843,
0,
-1.6186044834310704
],
[
1.2339102577251736e-15,
7.672986,
4.698348872401227e-16
],
[
0,
0,
9.67046718
]
] | [
11,
11,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.999918 | 1.7915 | 0.015729 | 40 | 40 | [
"Cu",
"Na",
"Nb",
"S"
] |
mp-8606 | mp-8606 | BaSbPt | # generated using pymatgen
data_BaSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61005857
_cell_length_b 4.61005857
_cell_length_c 4.96895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbPt
_chemical_formula_sum 'Ba1 Sb1 Pt1'
_cell_volume 91.45515628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sb Sb1 1 0.66666700 0.33333300 0.50000000 1
Pt Pt2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_BaSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61005857
_cell_length_b 4.61005857
_cell_length_c 4.96895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbPt
_chemical_formula_sum 'Ba1 Sb1 Pt1'
_cell_volume 91.45516380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sb Sb1 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.7060641785647114e-16,
2.6616186661982906,
2.4844755000000003
],
[
2.3050289996562547,
1.330809333099145,
2.4844755000000007
]
] | [
[
4.6100579993125095,
0,
1.3059231457759123e-15
],
[
-2.3050289996562556,
3.9924279992974356,
2.822846735816162e-16
],
[
0,
0,
4.968951
]
] | [
56,
51,
78
] | [
1,
1,
1
] | -0.940445 | 0 | 0 | 187 | 187 | [
"Ba",
"Sb",
"Pt"
] |
mp-1217281 | mp-1217281 | Th2AsNO | # generated using pymatgen
data_Th2AsNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05904244
_cell_length_b 4.05904244
_cell_length_c 7.00858900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000724
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2AsNO
_chemical_formula_sum 'Th2 As1 N1 O1'
_cell_volume 100.00192912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666700 0.33333300 0.71649600 1
Th Th1 1 0.00000000 0.00000000 0.28161000 1
As As2 1 0.33333300 0.66666700 0.99229400 1
N N3 1 0.66666700 0.33333300 0.38141600 1
O O4 1 0.00000000 0.00000000 0.62818500 1
| # generated using pymatgen
data_Th2AsNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05904244
_cell_length_b 4.05904244
_cell_length_c 7.00858900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2AsNO
_chemical_formula_sum 'Th2 As1 N1 O1'
_cell_volume 100.00193620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666667 0.33333333 0.71649600 1.0
Th Th1 1 0.00000000 0.00000000 0.28161000 1.0
As As2 1 0.33333333 0.66666667 0.99229400 1.0
N N3 1 0.66666667 0.33333333 0.38141600 1.0
O O4 1 0.00000000 0.00000000 0.62818500 1.0
| [
[
5.932114428528586e-16,
2.3434893308707876,
1.9869630158560003
],
[
0,
0,
5.034900251710001
],
[
2.0295209979042905,
1.1717446654353938,
0.054008186834000785
],
[
5.932114428528586e-16,
2.3434893308707876,
4.335401017976
],
[
0,
0,
2.60589... | [
[
4.059041995808581,
0,
1.1498330157220101e-15
],
[
-2.0295209979042905,
3.515233996306182,
2.4854466658746315e-16
],
[
0,
0,
7.008589
]
] | [
90,
90,
33,
7,
8
] | [
1,
1,
1
] | -2.490041 | 0.869 | 0 | 156 | 156 | [
"As",
"N",
"O",
"Th"
] |
mp-1078545 | mp-1078545 | ErAlPd | # generated using pymatgen
data_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21537744
_cell_length_b 7.21537744
_cell_length_c 3.93300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999487
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlPd
_chemical_formula_sum 'Er3 Al3 Pd3'
_cell_volume 177.32620913
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41775200 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.41775200 0.50000000 1
Er Er2 1 0.58224800 0.58224800 0.50000000 1
Al Al3 1 0.75948600 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.75948600 0.00000000 1
Al Al5 1 0.24051400 0.24051400 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21537744
_cell_length_b 7.21537744
_cell_length_c 3.93300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlPd
_chemical_formula_sum 'Er3 Al3 Pd3'
_cell_volume 177.32619993
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.41775200 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.41775200 0.50000000 1.0
Er Er2 1 0.58224800 0.58224800 0.50000000 1.0
Al Al3 1 0.75948600 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.75948600 0.00000000 1.0
Al Al5 1 0.24051400 0.24051400 0.00000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.9665010000000014,
3.638293359378292,
2.10056921608655
],
[
1.966501,
8.145217144496487e-17,
3.01423835631488
],
[
1.9665010000000012,
2.6104071245706306,
5.708258028118744
],
[
5.75395569928402e-16,
1.5028999481964913,
0.8676995102393492
],
[
3... | [
[
3.933002,
0,
2.4082691551700694e-16
],
[
2.392357908181653e-15,
6.248700483948923,
-3.607689279479826
],
[
0,
0,
7.21537744
]
] | [
68,
68,
68,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | -0.887573 | 0 | 0.005323 | 189 | 189 | [
"Al",
"Er",
"Pd"
] |
mp-1103253 | mp-1103253 | UB4Ru | # generated using pymatgen
data_UB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95339640
_cell_length_b 5.95339640
_cell_length_c 3.53116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.11846346
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4Ru
_chemical_formula_sum 'U2 B8 Ru2'
_cell_volume 121.37443823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30002700 0.69997300 0.00000000 1
U U1 1 0.69997300 0.30002700 0.00000000 1
B B2 1 0.38419700 0.06551200 0.50000000 1
B B3 1 0.61580300 0.93448800 0.50000000 1
B B4 1 0.06551200 0.38419700 0.50000000 1
B B5 1 0.93448800 0.61580300 0.50000000 1
B B6 1 0.37966700 0.37966700 0.50000000 1
B B7 1 0.62033300 0.62033300 0.50000000 1
B B8 1 0.09269300 0.90730700 0.50000000 1
B B9 1 0.90730700 0.09269300 0.50000000 1
Ru Ru10 1 0.18647800 0.18647800 0.00000000 1
Ru Ru11 1 0.81352200 0.81352200 0.00000000 1
| # generated using pymatgen
data_UB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32085000
_cell_length_b 9.39025400
_cell_length_c 3.53116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4Ru
_chemical_formula_sum 'U4 B16 Ru4'
_cell_volume 242.74887624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.19997300 0.00000000 1.0
U U1 1 0.50000000 0.80002700 0.00000000 1.0
U U2 1 0.00000000 0.69997300 0.00000000 1.0
U U3 1 0.00000000 0.30002700 0.00000000 1.0
B B4 1 0.22485450 0.84065750 0.50000000 1.0
B B5 1 0.77514550 0.15934250 0.50000000 1.0
B B6 1 0.22485450 0.15934250 0.50000000 1.0
B B7 1 0.77514550 0.84065750 0.50000000 1.0
B B8 1 0.37966700 0.00000000 0.50000000 1.0
B B9 1 0.62033300 0.00000000 0.50000000 1.0
B B10 1 0.50000000 0.40730700 0.50000000 1.0
B B11 1 0.50000000 0.59269300 0.50000000 1.0
B B12 1 0.72485450 0.34065750 0.50000000 1.0
B B13 1 0.27514550 0.65934250 0.50000000 1.0
B B14 1 0.72485450 0.65934250 0.50000000 1.0
B B15 1 0.27514550 0.34065750 0.50000000 1.0
B B16 1 0.87966700 0.50000000 0.50000000 1.0
B B17 1 0.12033300 0.50000000 0.50000000 1.0
B B18 1 0.00000000 0.90730700 0.50000000 1.0
B B19 1 0.00000000 0.09269300 0.50000000 1.0
Ru Ru20 1 0.18647800 0.00000000 0.00000000 1.0
Ru Ru21 1 0.81352200 0.00000000 0.00000000 1.0
Ru Ru22 1 0.68647800 0.50000000 0.00000000 1.0
Ru Ru23 1 0.31352200 0.50000000 0.00000000 1.0
| [
[
3.5311679999999996,
4.041339541024844,
0.7696807398669455
],
[
3.531168,
1.7322253550852114,
3.731518329899097
],
[
1.765584,
0.378237783473962,
2.1921406851925136
],
[
1.7655839999999998,
5.395327112636094,
2.3090583845735284
],
[
1.765583999999... | [
[
3.531168,
0,
2.1622167942257806e-16
],
[
-3.5352888848453504e-16,
5.773564896110056,
-1.4521973302339586
],
[
0,
0,
5.9533964
]
] | [
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44
] | [
1,
1,
1
] | -0.533707 | 0 | 0 | 65 | 65 | [
"B",
"Ru",
"U"
] |
mp-1218258 | mp-1218258 | SrLa3CoNiO8 | # generated using pymatgen
data_SrLa3CoNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92519358
_cell_length_b 6.92519358
_cell_length_c 5.46401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.09443213
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3CoNiO8
_chemical_formula_sum 'Sr1 La3 Co1 Ni1 O8'
_cell_volume 191.35252731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14183600 0.85816400 0.50000000 1
La La1 1 0.63783200 0.36216800 0.00000000 1
La La2 1 0.35863300 0.64136700 0.00000000 1
La La3 1 0.86228600 0.13771400 0.50000000 1
Co Co4 1 0.00333300 0.99666700 0.00000000 1
Ni Ni5 1 0.50183700 0.49816300 0.50000000 1
O O6 1 0.82140300 0.17859700 0.00000000 1
O O7 1 0.33175300 0.66824700 0.50000000 1
O O8 1 0.67905000 0.32095000 0.50000000 1
O O9 1 0.17398100 0.82601900 0.00000000 1
O O10 1 0.24759800 0.25357000 0.76032900 1
O O11 1 0.74643000 0.75240200 0.23967100 1
O O12 1 0.74643000 0.75240200 0.76032900 1
O O13 1 0.24759800 0.25357000 0.23967100 1
| # generated using pymatgen
data_SrLa3CoNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51236000
_cell_length_b 12.70618400
_cell_length_c 5.46401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3CoNiO8
_chemical_formula_sum 'Sr2 La6 Co2 Ni2 O16'
_cell_volume 382.70505439
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35816400 0.50000000 1.0
Sr Sr1 1 0.00000000 0.85816400 0.50000000 1.0
La La2 1 0.00000000 0.36216800 0.00000000 1.0
La La3 1 0.50000000 0.14136700 0.00000000 1.0
La La4 1 0.00000000 0.13771400 0.50000000 1.0
La La5 1 0.50000000 0.86216800 0.00000000 1.0
La La6 1 0.00000000 0.64136700 0.00000000 1.0
La La7 1 0.50000000 0.63771400 0.50000000 1.0
Co Co8 1 0.50000000 0.49666700 0.00000000 1.0
Co Co9 1 0.00000000 0.99666700 0.00000000 1.0
Ni Ni10 1 0.00000000 0.49816300 0.50000000 1.0
Ni Ni11 1 0.50000000 0.99816300 0.50000000 1.0
O O12 1 0.00000000 0.17859700 0.00000000 1.0
O O13 1 0.50000000 0.16824700 0.50000000 1.0
O O14 1 0.00000000 0.32095000 0.50000000 1.0
O O15 1 0.50000000 0.32601900 0.00000000 1.0
O O16 1 0.74941600 0.00298600 0.23967100 1.0
O O17 1 0.25058400 0.00298600 0.76032900 1.0
O O18 1 0.25058400 0.00298600 0.23967100 1.0
O O19 1 0.74941600 0.00298600 0.76032900 1.0
O O20 1 0.50000000 0.67859700 0.00000000 1.0
O O21 1 0.00000000 0.66824700 0.50000000 1.0
O O22 1 0.50000000 0.82095000 0.50000000 1.0
O O23 1 0.00000000 0.82601900 0.00000000 1.0
O O24 1 0.24941600 0.50298600 0.23967100 1.0
O O25 1 0.75058400 0.50298600 0.76032900 1.0
O O26 1 0.75058400 0.50298600 0.23967100 1.0
O O27 1 0.24941600 0.50298600 0.76032900 1.0
| [
[
2.732005000000002,
4.339713818477486,
3.0779996584775873
],
[
7.01192590518118e-16,
1.8314744899696966,
4.221613221706981
],
[
1.24174910042531e-15,
3.243376828456391,
0.5509042728377499
],
[
2.7320050000000005,
0.6964162430465606,
1.6052639747690447
]... | [
[
5.46401,
0,
3.3457411785045647e-16
],
[
1.936097585976999e-15,
5.056974912111772,
-2.1938818317904882
],
[
0,
0,
6.925193579999999
]
] | [
38,
57,
57,
57,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.91897 | 0 | 0.022598 | 38 | 38 | [
"Co",
"La",
"Ni",
"O",
"Sr"
] |
mp-12901 | mp-12901 | Tb6FeSb2 | # generated using pymatgen
data_Tb6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27211275
_cell_length_b 8.27211275
_cell_length_c 4.15384900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6FeSb2
_chemical_formula_sum 'Tb6 Fe1 Sb2'
_cell_volume 246.15813964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23470400 0.00000000 0.00000000 1
Tb Tb1 1 0.76529600 0.76529600 0.00000000 1
Tb Tb2 1 0.00000000 0.23470400 0.00000000 1
Tb Tb3 1 0.59945300 0.00000000 0.50000000 1
Tb Tb4 1 0.40054700 0.40054700 0.50000000 1
Tb Tb5 1 0.00000000 0.59945300 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.33333300 0.66666700 0.00000000 1
Sb Sb8 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Tb6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27211275
_cell_length_b 8.27211275
_cell_length_c 4.15384900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6FeSb2
_chemical_formula_sum 'Tb6 Fe1 Sb2'
_cell_volume 246.15815455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23470400 0.00000000 0.00000000 1.0
Tb Tb1 1 0.76529600 0.76529600 0.00000000 1.0
Tb Tb2 1 0.00000000 0.23470400 0.00000000 1.0
Tb Tb3 1 0.59945300 0.00000000 0.50000000 1.0
Tb Tb4 1 0.40054700 0.40054700 0.50000000 1.0
Tb Tb5 1 0.00000000 0.59945300 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
4.153849000000002,
5.482472906697309,
3.165307972728368
],
[
4.153849000000001,
1.6813864453668714,
7.301363950342925
],
[
4.153849,
5.4836994921424517e-17,
1.9414979508760002
],
[
2.076924500000001,
2.869462371891251,
1.6566852728257158
],
[
2.0... | [
[
4.153849,
0,
2.5434989409957173e-16
],
[
2.7427327678828017e-15,
7.16385935206418,
-4.136055626052706
],
[
0,
0,
8.27211275
]
] | [
65,
65,
65,
65,
65,
65,
26,
51,
51
] | [
1,
1,
1
] | -0.588675 | 0 | 0.018525 | 189 | 189 | [
"Fe",
"Sb",
"Tb"
] |
mp-13303 | mp-13303 | ErSnAu | # generated using pymatgen
data_ErSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69319020
_cell_length_b 4.69319020
_cell_length_c 7.42595300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnAu
_chemical_formula_sum 'Er2 Sn2 Au2'
_cell_volume 141.65083087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47959800 1
Er Er1 1 0.00000000 0.00000000 0.97959800 1
Sn Sn2 1 0.33333300 0.66666700 0.70771000 1
Sn Sn3 1 0.66666700 0.33333300 0.20771000 1
Au Au4 1 0.66666700 0.33333300 0.81269200 1
Au Au5 1 0.33333300 0.66666700 0.31269200 1
| # generated using pymatgen
data_ErSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69319020
_cell_length_b 4.69319020
_cell_length_c 7.42595300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnAu
_chemical_formula_sum 'Er2 Sn2 Au2'
_cell_volume 141.65083475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47959800 1.0
Er Er1 1 0.00000000 0.00000000 0.97959800 1.0
Sn Sn2 1 0.33333333 0.66666667 0.70771000 1.0
Sn Sn3 1 0.66666667 0.33333333 0.20771000 1.0
Au Au4 1 0.66666667 0.33333333 0.81269200 1.0
Au Au5 1 0.33333333 0.66666667 0.31269200 1.0
| [
[
0,
0,
3.8644807931060003
],
[
0,
0,
0.15150429310600022
],
[
2.346594998204623,
1.354807332254586,
2.170531802370001
],
[
1.9639142177658552e-16,
2.709614664509172,
5.88350830237
],
[
1.9639142177658552e-16,
2.709614664509172,
1.390940404... | [
[
4.693189996409246,
0,
1.3294725239354482e-15
],
[
-2.3465949982046226,
4.064421996763757,
2.8737501781098633e-16
],
[
0,
0,
7.425953
]
] | [
68,
68,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.796144 | 0 | 0.048157 | 186 | 186 | [
"Er",
"Sn",
"Au"
] |
mp-863660 | mp-863660 | Pm2CoIr | # generated using pymatgen
data_Pm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94402839
_cell_length_b 4.94402839
_cell_length_c 4.94402839
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CoIr
_chemical_formula_sum 'Pm2 Co1 Ir1'
_cell_volume 85.45310930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.75000000 0.75000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99191200
_cell_length_b 6.99191200
_cell_length_c 6.99191200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CoIr
_chemical_formula_sum 'Pm8 Co4 Ir4'
_cell_volume 341.81243748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4272180609238259,
1.0091955691111525,
2.472014195
],
[
4.281654182771477,
3.0275867073334575,
7.416042584999998
],
[
0,
0,
0
],
[
2.854436121847651,
2.018391138222305,
4.944028389999998
]
] | [
[
4.2816541827714785,
0,
2.4720141949999994
],
[
1.427218060923825,
4.03678227644461,
2.472014194999999
],
[
0,
0,
4.944028389999999
]
] | [
61,
61,
27,
77
] | [
1,
1,
1
] | -0.309858 | 0 | 0 | 225 | 225 | [
"Co",
"Ir",
"Pm"
] |
mp-8287 | mp-8287 | SmCuP2 | # generated using pymatgen
data_SmCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28788351
_cell_length_b 10.28788351
_cell_length_c 10.28788351
_cell_angle_alpha 158.85962616
_cell_angle_beta 158.85962616
_cell_angle_gamma 30.07167336
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuP2
_chemical_formula_sum 'Sm2 Cu2 P4'
_cell_volume 141.54563110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88344600 0.88344600 0.00000000 1
Sm Sm1 1 0.11655400 0.11655400 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1
P P4 1 0.67537400 0.67537400 0.00000000 1
P P5 1 0.32462600 0.32462600 0.00000000 1
P P6 1 0.00000000 0.50000000 0.50000000 1
P P7 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_SmCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77441600
_cell_length_b 3.77441600
_cell_length_c 19.87133001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuP2
_chemical_formula_sum 'Sm4 Cu4 P8'
_cell_volume 283.09126230
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.61655400 1.0
Sm Sm1 1 0.00000000 0.00000000 0.88344600 1.0
Sm Sm2 1 0.00000000 0.00000000 0.11655400 1.0
Sm Sm3 1 0.50000000 0.50000000 0.38344600 1.0
Cu Cu4 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.25000000 1.0
P P8 1 0.50000000 0.50000000 0.82462600 1.0
P P9 1 0.00000000 0.00000000 0.67537400 1.0
P P10 1 0.00000000 0.50000000 0.00000000 1.0
P P11 1 0.50000000 0.00000000 0.00000000 1.0
P P12 1 0.00000000 0.00000000 0.32462600 1.0
P P13 1 0.50000000 0.50000000 0.17537400 1.0
P P14 1 0.50000000 0.00000000 0.50000000 1.0
P P15 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
3.1637662846704617,
3.275921539050731,
6.666337748066621
],
[
0.4173991568737434,
0.43219592262856904,
2.236789010887702
],
[
0.8306902406651702,
2.7810880962594746,
4.451563379510111
],
[
2.750475200879035,
0.9270293654198248,
4.451563379444211
],
[... | [
[
3.7103676809859674,
0,
-0.6923783755887378
],
[
-0.1292022394417621,
3.7081174616792993,
-0.6923783754569406
],
[
0,
0,
10.28788351
]
] | [
62,
62,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.84715 | 0 | 0 | 139 | 139 | [
"Cu",
"P",
"Sm"
] |
mp-14928 | mp-14928 | Sc2MnSe4 | # generated using pymatgen
data_Sc2MnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88474407
_cell_length_b 7.88474407
_cell_length_c 7.88474407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2MnSe4
_chemical_formula_sum 'Sc4 Mn2 Se8'
_cell_volume 346.61536120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.12500000 1
Sc Sc1 1 0.62500000 0.12500000 0.12500000 1
Sc Sc2 1 0.12500000 0.62500000 0.12500000 1
Sc Sc3 1 0.12500000 0.12500000 0.62500000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1
Se Se6 1 0.36911300 0.89266100 0.36911300 1
Se Se7 1 0.88088700 0.88088700 0.35733900 1
Se Se8 1 0.35733900 0.88088700 0.88088700 1
Se Se9 1 0.88088700 0.88088700 0.88088700 1
Se Se10 1 0.89266100 0.36911300 0.36911300 1
Se Se11 1 0.36911300 0.36911300 0.36911300 1
Se Se12 1 0.36911300 0.36911300 0.89266100 1
Se Se13 1 0.88088700 0.35733900 0.88088700 1
| # generated using pymatgen
data_Sc2MnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15071200
_cell_length_b 11.15071200
_cell_length_c 11.15071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2MnSe4
_chemical_formula_sum 'Sc16 Mn8 Se32'
_cell_volume 1386.46144468
_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
Sc Sc0 1 0.12500000 0.12500000 0.62500000 1.0
Sc Sc1 1 0.37500000 0.12500000 0.87500000 1.0
Sc Sc2 1 0.37500000 0.37500000 0.62500000 1.0
Sc Sc3 1 0.12500000 0.37500000 0.87500000 1.0
Sc Sc4 1 0.12500000 0.62500000 0.12500000 1.0
Sc Sc5 1 0.37500000 0.62500000 0.37500000 1.0
Sc Sc6 1 0.37500000 0.87500000 0.12500000 1.0
Sc Sc7 1 0.12500000 0.87500000 0.37500000 1.0
Sc Sc8 1 0.62500000 0.12500000 0.12500000 1.0
Sc Sc9 1 0.87500000 0.12500000 0.37500000 1.0
Sc Sc10 1 0.87500000 0.37500000 0.12500000 1.0
Sc Sc11 1 0.62500000 0.37500000 0.37500000 1.0
Sc Sc12 1 0.62500000 0.62500000 0.62500000 1.0
Sc Sc13 1 0.87500000 0.62500000 0.87500000 1.0
Sc Sc14 1 0.87500000 0.87500000 0.62500000 1.0
Sc Sc15 1 0.62500000 0.87500000 0.87500000 1.0
Mn Mn16 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn17 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn18 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn19 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn20 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn21 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn22 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn23 1 0.75000000 0.75000000 0.25000000 1.0
Se Se24 1 0.13088700 0.13088700 0.86911300 1.0
Se Se25 1 0.38088700 0.11911300 0.11911300 1.0
Se Se26 1 0.11911300 0.38088700 0.11911300 1.0
Se Se27 1 0.38088700 0.38088700 0.38088700 1.0
Se Se28 1 0.13088700 0.86911300 0.13088700 1.0
Se Se29 1 0.36911300 0.36911300 0.86911300 1.0
Se Se30 1 0.36911300 0.63088700 0.13088700 1.0
Se Se31 1 0.11911300 0.11911300 0.38088700 1.0
Se Se32 1 0.13088700 0.63088700 0.36911300 1.0
Se Se33 1 0.38088700 0.61911300 0.61911300 1.0
Se Se34 1 0.11911300 0.88088700 0.61911300 1.0
Se Se35 1 0.38088700 0.88088700 0.88088700 1.0
Se Se36 1 0.13088700 0.36911300 0.63088700 1.0
Se Se37 1 0.36911300 0.86911300 0.36911300 1.0
Se Se38 1 0.36911300 0.13088700 0.63088700 1.0
Se Se39 1 0.11911300 0.61911300 0.88088700 1.0
Se Se40 1 0.63088700 0.13088700 0.36911300 1.0
Se Se41 1 0.88088700 0.11911300 0.61911300 1.0
Se Se42 1 0.61911300 0.38088700 0.61911300 1.0
Se Se43 1 0.88088700 0.38088700 0.88088700 1.0
Se Se44 1 0.63088700 0.86911300 0.63088700 1.0
Se Se45 1 0.86911300 0.36911300 0.36911300 1.0
Se Se46 1 0.86911300 0.63088700 0.63088700 1.0
Se Se47 1 0.61911300 0.11911300 0.88088700 1.0
Se Se48 1 0.63088700 0.63088700 0.86911300 1.0
Se Se49 1 0.88088700 0.61911300 0.11911300 1.0
Se Se50 1 0.61911300 0.88088700 0.11911300 1.0
Se Se51 1 0.88088700 0.88088700 0.38088700 1.0
Se Se52 1 0.63088700 0.36911300 0.13088700 1.0
Se Se53 1 0.86911300 0.86911300 0.86911300 1.0
Se Se54 1 0.86911300 0.13088700 0.13088700 1.0
Se Se55 1 0.61911300 0.61911300 0.38088700 1.0
| [
[
4.552259111305806,
5.633133252814518,
11.827116105
],
[
7.96645344478516,
5.633133252814518,
9.855930087500003
],
[
7.96645344478516,
5.633133252814519,
13.798302122500003
],
[
6.828388666958709,
2.414199965491936,
11.827116105
],
[
4.55225911130... | [
[
6.828388666958709,
0,
3.9423720349999996
],
[
2.276129555652903,
6.437866574645163,
3.942372035000001
],
[
0,
0,
7.88474407
]
] | [
21,
21,
21,
21,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.612534 | 0 | 0 | 227 | 227 | [
"Mn",
"Sc",
"Se"
] |
mp-1689 | mp-1689 | HfRe2 | # generated using pymatgen
data_HfRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28338557
_cell_length_b 5.28338557
_cell_length_c 8.64738500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRe2
_chemical_formula_sum 'Hf4 Re8'
_cell_volume 209.04513363
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.06197900 1
Hf Hf1 1 0.66666700 0.33333300 0.56197900 1
Hf Hf2 1 0.66666700 0.33333300 0.93802100 1
Hf Hf3 1 0.33333300 0.66666700 0.43802100 1
Re Re4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 0.00000000 0.00000000 0.50000000 1
Re Re6 1 0.82812200 0.65624500 0.25000000 1
Re Re7 1 0.17187800 0.82812200 0.75000000 1
Re Re8 1 0.65624500 0.82812200 0.75000000 1
Re Re9 1 0.34375500 0.17187800 0.25000000 1
Re Re10 1 0.82812200 0.17187800 0.25000000 1
Re Re11 1 0.17187800 0.34375500 0.75000000 1
| # generated using pymatgen
data_HfRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28338557
_cell_length_b 5.28338557
_cell_length_c 8.64738500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRe2
_chemical_formula_sum 'Hf4 Re8'
_cell_volume 209.04512217
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.06197900 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56197900 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93802100 1.0
Hf Hf3 1 0.33333333 0.66666667 0.43802100 1.0
Re Re4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.00000000 0.00000000 0.50000000 1.0
Re Re6 1 0.82812250 0.65624500 0.25000000 1.0
Re Re7 1 0.17187750 0.82812250 0.75000000 1.0
Re Re8 1 0.65624500 0.82812250 0.75000000 1.0
Re Re9 1 0.34375500 0.17187750 0.25000000 1.0
Re Re10 1 0.82812250 0.17187750 0.25000000 1.0
Re Re11 1 0.17187750 0.34375500 0.75000000 1.0
| [
[
2.6416929990203615,
1.5251819993478017,
8.111428725085
],
[
9.776227971678288e-17,
3.050363998695604,
3.7877362250850006
],
[
9.776227971678288e-17,
3.050363998695604,
0.5359562749150008
],
[
2.6416929990203615,
1.5251819993478017,
4.8596487749150015
]... | [
[
5.283385998040722,
0,
1.49666144415942e-15
],
[
-2.6416929990203615,
4.575545998043406,
3.2351406134809073e-16
],
[
0,
0,
8.647385
]
] | [
72,
72,
72,
72,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.396425 | 0 | 0 | 194 | 194 | [
"Hf",
"Re"
] |
mp-1220252 | mp-1220252 | Nd3Ti4O12 | # generated using pymatgen
data_Nd3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52245454
_cell_length_b 5.52245454
_cell_length_c 7.75256700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.09583580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ti4O12
_chemical_formula_sum 'Nd3 Ti4 O12'
_cell_volume 236.39070157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25831700 0.74168300 0.00000000 1
Nd Nd1 1 0.75002700 0.24997300 0.00000000 1
Nd Nd2 1 0.25380300 0.74619700 0.50000000 1
Ti Ti3 1 0.25146900 0.24855800 0.74299300 1
Ti Ti4 1 0.75144200 0.74853100 0.74299300 1
Ti Ti5 1 0.75144200 0.74853100 0.25700700 1
Ti Ti6 1 0.25146900 0.24855800 0.25700700 1
O O7 1 0.49023600 0.99148100 0.76489200 1
O O8 1 0.00851900 0.50976400 0.23510800 1
O O9 1 0.49023600 0.99148100 0.23510800 1
O O10 1 0.00851900 0.50976400 0.76489200 1
O O11 1 0.48334700 0.51665300 0.70999800 1
O O12 1 0.48334700 0.51665300 0.29000200 1
O O13 1 0.21397000 0.19291900 0.50000000 1
O O14 1 0.80708100 0.78603000 0.50000000 1
O O15 1 0.99850300 0.00149700 0.80990400 1
O O16 1 0.99850300 0.00149700 0.19009600 1
O O17 1 0.30933500 0.30056500 0.00000000 1
O O18 1 0.69943500 0.69066500 0.00000000 1
| # generated using pymatgen
data_Nd3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73488800
_cell_length_b 7.88425800
_cell_length_c 7.75256700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ti4O12
_chemical_formula_sum 'Nd6 Ti8 O24'
_cell_volume 472.78140316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75831700 0.00000000 1.0
Nd Nd1 1 0.50000000 0.25002700 0.00000000 1.0
Nd Nd2 1 0.50000000 0.75380300 0.50000000 1.0
Nd Nd3 1 0.00000000 0.25831700 0.00000000 1.0
Nd Nd4 1 0.00000000 0.75002700 0.00000000 1.0
Nd Nd5 1 0.00000000 0.25380300 0.50000000 1.0
Ti Ti6 1 0.25001350 0.00145550 0.25700700 1.0
Ti Ti7 1 0.74998650 0.00145550 0.25700700 1.0
Ti Ti8 1 0.74998650 0.00145550 0.74299300 1.0
Ti Ti9 1 0.25001350 0.00145550 0.74299300 1.0
Ti Ti10 1 0.75001350 0.50145550 0.25700700 1.0
Ti Ti11 1 0.24998650 0.50145550 0.25700700 1.0
Ti Ti12 1 0.24998650 0.50145550 0.74299300 1.0
Ti Ti13 1 0.75001350 0.50145550 0.74299300 1.0
O O14 1 0.74085850 0.74937750 0.23510800 1.0
O O15 1 0.25914150 0.74937750 0.76489200 1.0
O O16 1 0.74085850 0.74937750 0.76489200 1.0
O O17 1 0.25914150 0.74937750 0.23510800 1.0
O O18 1 0.50000000 0.98334700 0.29000200 1.0
O O19 1 0.50000000 0.98334700 0.70999800 1.0
O O20 1 0.20344450 0.01052550 0.50000000 1.0
O O21 1 0.79655550 0.01052550 0.50000000 1.0
O O22 1 0.50000000 0.49850300 0.19009600 1.0
O O23 1 0.50000000 0.49850300 0.80990400 1.0
O O24 1 0.30495000 0.00438500 0.00000000 1.0
O O25 1 0.69505000 0.00438500 0.00000000 1.0
O O26 1 0.24085850 0.24937750 0.23510800 1.0
O O27 1 0.75914150 0.24937750 0.76489200 1.0
O O28 1 0.24085850 0.24937750 0.76489200 1.0
O O29 1 0.75914150 0.24937750 0.23510800 1.0
O O30 1 0.00000000 0.48334700 0.29000200 1.0
O O31 1 0.00000000 0.48334700 0.70999800 1.0
O O32 1 0.70344450 0.51052550 0.50000000 1.0
O O33 1 0.29655550 0.51052550 0.50000000 1.0
O O34 1 0.00000000 0.99850300 0.19009600 1.0
O O35 1 0.00000000 0.99850300 0.80990400 1.0
O O36 1 0.80495000 0.50438500 0.00000000 1.0
O O37 1 0.19505000 0.50438500 0.00000000 1.0
| [
[
4.068628317192922,
1.4262829812821287,
3.381528137923884e-16
],
[
1.3012498944934152,
4.14123246089917,
7.752567
],
[
4.094033426302082,
1.4013591807676156,
3.8762835000000004
],
[
1.3460911785385048,
1.3884721292831506,
1.992463986969
],
[
4.054... | [
[
5.52245454,
0,
3.381528137923884e-16
],
[
-0.10561571014644147,
5.521444509196563,
3.381528137923884e-16
],
[
0,
0,
7.752567
]
] | [
60,
60,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.633902 | 0 | 0.040816 | 38 | 38 | [
"Nd",
"O",
"Ti"
] |
mp-1189214 | mp-1189214 | Y2MnCrO6 | # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33484700
_cell_length_b 5.71640278
_cell_length_c 7.62403439
_cell_angle_alpha 90.43748763
_cell_angle_beta 90.00028544
_cell_angle_gamma 89.99639960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnCrO6
_chemical_formula_sum 'Y4 Mn2 Cr2 O12'
_cell_volume 232.49679822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51901300 0.07331300 0.25016800 1
Y Y1 1 0.48098400 0.92669500 0.74982900 1
Y Y2 1 0.01903900 0.42671200 0.74982600 1
Y Y3 1 0.98096300 0.57327700 0.25017700 1
Mn Mn4 1 0.49999900 0.50000000 0.50000000 1
Mn Mn5 1 0.99999900 0.00000000 0.50000000 1
Cr Cr6 1 0.99999900 0.99999000 0.99999800 1
Cr Cr7 1 0.50000200 0.50001500 0.00000300 1
O O8 1 0.80766800 0.30298900 0.05784600 1
O O9 1 0.19233400 0.69701000 0.94215500 1
O O10 1 0.30770100 0.19704400 0.94212000 1
O O11 1 0.69230200 0.80295800 0.05788200 1
O O12 1 0.20360600 0.67950300 0.55671200 1
O O13 1 0.79639300 0.32049700 0.44328500 1
O O14 1 0.70358800 0.82039000 0.44326800 1
O O15 1 0.29641200 0.17960800 0.55672800 1
O O16 1 0.38472900 0.45885200 0.24962600 1
O O17 1 0.61527100 0.54115100 0.75037600 1
O O18 1 0.88497000 0.04080700 0.75036800 1
O O19 1 0.11502900 0.95918900 0.24963200 1
| # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71640278
_cell_length_b 5.33484700
_cell_length_c 7.62403439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.43748763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnCrO6
_chemical_formula_sum 'Y4 Mn2 Cr2 O12'
_cell_volume 232.49679835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92668700 0.48098700 0.74983200 1.0
Y Y1 1 0.07331300 0.51901300 0.25016800 1.0
Y Y2 1 0.57331300 0.98098700 0.25016800 1.0
Y Y3 1 0.42668700 0.01901300 0.74983200 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.69701100 0.19233200 0.94215400 1.0
O O9 1 0.30298900 0.80766800 0.05784600 1.0
O O10 1 0.80298900 0.69233200 0.05784600 1.0
O O11 1 0.19701100 0.30766800 0.94215400 1.0
O O12 1 0.32049700 0.79639400 0.44328800 1.0
O O13 1 0.67950300 0.20360600 0.55671200 1.0
O O14 1 0.17950300 0.29639400 0.55671200 1.0
O O15 1 0.82049700 0.70360600 0.44328800 1.0
O O16 1 0.54114800 0.61527100 0.75037400 1.0
O O17 1 0.45885200 0.38472900 0.24962600 1.0
O O18 1 0.95885200 0.11527100 0.24962600 1.0
O O19 1 0.04114800 0.88472900 0.75037400 1.0
| [
[
2.7688812649506884,
0.4190744193686645,
1.9040756945528297
],
[
2.5663087279541594,
5.297207440110821,
5.6762611582024896
],
[
0.1017233393526035,
2.439186551329799,
5.698073690700571
],
[
5.233493320966347,
3.2769866996632233,
1.8823097354352323
],
... | [
[
5.334846999933797,
0,
-0.00002657750257718594
],
[
0.00035899464009432304,
5.716236129590448,
-0.04364773853675799
],
[
0,
0,
7.62403439
]
] | [
39,
39,
39,
39,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.101518 | 0 | 0.016254 | 14 | 14 | [
"Cr",
"Mn",
"O",
"Y"
] |
mp-1541946 | mp-1541946 | CaCoF5 | # generated using pymatgen
data_CaCoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59296068
_cell_length_b 5.59296068
_cell_length_c 7.66059538
_cell_angle_alpha 69.71493316
_cell_angle_beta 69.71493316
_cell_angle_gamma 71.66869343
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoF5
_chemical_formula_sum 'Ca2 Co2 F10'
_cell_volume 205.62360624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54637800 0.45362200 0.75000000 1
Ca Ca1 1 0.45362200 0.54637800 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.09218900 0.90781100 0.25000000 1
F F5 1 0.90781100 0.09218900 0.75000000 1
F F6 1 0.75784900 0.79469000 0.11646400 1
F F7 1 0.20531000 0.24215100 0.38353600 1
F F8 1 0.69893200 0.28740500 0.46586400 1
F F9 1 0.71259500 0.30106800 0.03413600 1
F F10 1 0.30106800 0.71259500 0.53413600 1
F F11 1 0.28740500 0.69893200 0.96586400 1
F F12 1 0.79469000 0.75784900 0.61646400 1
F F13 1 0.24215100 0.20531000 0.88353600 1
| # generated using pymatgen
data_CaCoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06857200
_cell_length_b 6.54872800
_cell_length_c 7.66059538
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.31771603
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoF5
_chemical_formula_sum 'Ca4 Co4 F20'
_cell_volume 411.24721282
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.45362200 0.25000000 1.0
Ca Ca1 1 0.00000000 0.54637800 0.75000000 1.0
Ca Ca2 1 0.50000000 0.95362200 0.25000000 1.0
Ca Ca3 1 0.50000000 0.04637800 0.75000000 1.0
Co Co4 1 0.00000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.90781100 0.75000000 1.0
F F9 1 0.00000000 0.09218900 0.25000000 1.0
F F10 1 0.27626950 0.51842050 0.88353600 1.0
F F11 1 0.72373050 0.51842050 0.61646400 1.0
F F12 1 0.99316850 0.29423650 0.53413600 1.0
F F13 1 0.00683150 0.29423650 0.96586400 1.0
F F14 1 0.00683150 0.70576350 0.46586400 1.0
F F15 1 0.99316850 0.70576350 0.03413600 1.0
F F16 1 0.27626950 0.48157950 0.38353600 1.0
F F17 1 0.72373050 0.48157950 0.11646400 1.0
F F18 1 0.50000000 0.40781100 0.75000000 1.0
F F19 1 0.50000000 0.59218900 0.25000000 1.0
F F20 1 0.77626950 0.01842050 0.88353600 1.0
F F21 1 0.22373050 0.01842050 0.61646400 1.0
F F22 1 0.49316850 0.79423650 0.53413600 1.0
F F23 1 0.50683150 0.79423650 0.96586400 1.0
F F24 1 0.50683150 0.20576350 0.46586400 1.0
F F25 1 0.49316850 0.20576350 0.03413600 1.0
F F26 1 0.77626950 0.98157950 0.38353600 1.0
F F27 1 0.22373050 0.98157950 0.11646400 1.0
| [
[
3.391939507911381,
2.3209699873865,
3.8541790676556196
],
[
3.0128071171283803,
2.7955587245950624,
7.684476757655618
],
[
0,
0,
3.83029769
],
[
0,
0,
0
],
[
1.5354799641908636,
4.644841046552695,
7.684476757655618
],
[
4.86926666... | [
[
5.246081486562534,
0,
1.9390302226556186
],
[
1.1586651384772282,
5.116528711981562,
1.9390302226556186
],
[
0,
0,
7.66059538
]
] | [
20,
20,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.998471 | 1.4008 | 0.04564 | 15 | 15 | [
"Ca",
"Co",
"F"
] |
mp-1187555 | mp-1187555 | Tl3Cd | # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03805012
_cell_length_b 6.03805012
_cell_length_c 6.03805012
_cell_angle_alpha 132.69076147
_cell_angle_beta 132.69076147
_cell_angle_gamma 69.14020797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cd
_chemical_formula_sum 'Tl3 Cd1'
_cell_volume 116.72087085
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.25000000 0.50000000 1
Tl Tl1 1 0.25000000 0.75000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84520200
_cell_length_b 4.84520200
_cell_length_c 9.94385399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cd
_chemical_formula_sum 'Tl6 Cd2'
_cell_volume 233.44174122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl4 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.115702983010485,
1.0889140934424955,
1.075021456141634
],
[
0.470886243721414,
3.2667422803274864,
1.0750214559788658
],
[
1.7932946133659498,
2.177828186884991,
4.094046516060249
],
[
0,
0,
0
]
] | [
[
4.438111352655021,
0,
-1.9440036037769817
],
[
-0.8515221259231217,
4.355656373769983,
-1.9440036041025184
],
[
0,
0,
6.03805012
]
] | [
81,
81,
81,
48
] | [
1,
1,
1
] | 0.032429 | 0 | 0.032429 | 139 | 139 | [
"Cd",
"Tl"
] |
mp-28486 | mp-28486 | Cs2Ni3S4 | # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89162842
_cell_length_b 5.89162842
_cell_length_c 15.23618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ni3S4
_chemical_formula_sum 'Cs4 Ni6 S8'
_cell_volume 458.01269580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.90919300 1
Cs Cs1 1 0.66666700 0.33333300 0.40919300 1
Cs Cs2 1 0.66666700 0.33333300 0.09080700 1
Cs Cs3 1 0.33333300 0.66666700 0.59080700 1
Ni Ni4 1 0.16648600 0.83351400 0.25000000 1
Ni Ni5 1 0.83351400 0.66702800 0.75000000 1
Ni Ni6 1 0.83351400 0.16648600 0.75000000 1
Ni Ni7 1 0.16648600 0.33297200 0.25000000 1
Ni Ni8 1 0.33297200 0.16648600 0.75000000 1
Ni Ni9 1 0.66702800 0.83351400 0.25000000 1
S S10 1 0.33333300 0.66666700 0.34346300 1
S S11 1 0.66666700 0.33333300 0.84346300 1
S S12 1 0.66666700 0.33333300 0.65653700 1
S S13 1 0.33333300 0.66666700 0.15653700 1
S S14 1 0.00000000 0.00000000 0.65711100 1
S S15 1 0.00000000 0.00000000 0.15711100 1
S S16 1 0.00000000 0.00000000 0.84288900 1
S S17 1 0.00000000 0.00000000 0.34288900 1
| # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89162842
_cell_length_b 5.89162842
_cell_length_c 15.23618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ni3S4
_chemical_formula_sum 'Cs4 Ni6 S8'
_cell_volume 458.01271780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.90919300 1.0
Cs Cs1 1 0.66666667 0.33333333 0.40919300 1.0
Cs Cs2 1 0.66666667 0.33333333 0.09080700 1.0
Cs Cs3 1 0.33333333 0.66666667 0.59080700 1.0
Ni Ni4 1 0.16648600 0.83351400 0.25000000 1.0
Ni Ni5 1 0.83351400 0.66702800 0.75000000 1.0
Ni Ni6 1 0.83351400 0.16648600 0.75000000 1.0
Ni Ni7 1 0.16648600 0.33297200 0.25000000 1.0
Ni Ni8 1 0.33297200 0.16648600 0.75000000 1.0
Ni Ni9 1 0.66702800 0.83351400 0.25000000 1.0
S S10 1 0.33333333 0.66666667 0.34346300 1.0
S S11 1 0.66666667 0.33333333 0.84346300 1.0
S S12 1 0.66666667 0.33333333 0.65653700 1.0
S S13 1 0.33333333 0.66666667 0.15653700 1.0
S S14 1 0.00000000 0.00000000 0.65711100 1.0
S S15 1 0.00000000 0.00000000 0.15711100 1.0
S S16 1 0.00000000 0.00000000 0.84288900 1.0
S S17 1 0.00000000 0.00000000 0.34288900 1.0
| [
[
2.9458140011732166,
1.7007666673148558,
1.3835521604880008
],
[
-2.9204890366605463e-16,
3.401533334629712,
9.001644160488
],
[
-2.9204890366605463e-16,
3.401533334629712,
13.852631839512002
],
[
2.9458140011732166,
1.7007666673148558,
6.234539839512002
... | [
[
5.891628002346432,
0,
1.6689623808882887e-15
],
[
-2.9458140011732166,
5.102300001944568,
3.607581943159289e-16
],
[
0,
0,
15.236184
]
] | [
55,
55,
55,
55,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.96751 | 0.9477 | 0 | 194 | 194 | [
"Cs",
"Ni",
"S"
] |
mp-1174363 | mp-1174363 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00619461
_cell_length_b 11.00619461
_cell_length_c 5.87858563
_cell_angle_alpha 82.42968902
_cell_angle_beta 82.42968902
_cell_angle_gamma 15.07019757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 183.50814113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40281000 0.40281000 0.29825100 1
Li Li1 1 0.19231900 0.19231900 0.91383500 1
Li Li2 1 0.78820700 0.78820700 0.10985800 1
Li Li3 1 0.59827800 0.59827800 0.70803900 1
Li Li4 1 0.01369700 0.01369700 0.48692800 1
Li Li5 1 0.60092900 0.60092900 0.19291000 1
Mn Mn6 1 0.00774600 0.00774600 0.99893500 1
Mn Mn7 1 0.79732100 0.79732100 0.59778100 1
Mn Mn8 1 0.40155900 0.40155900 0.80098700 1
Co Co9 1 0.18548100 0.18548100 0.39507000 1
O O10 1 0.49969600 0.49969600 0.22375500 1
O O11 1 0.29881400 0.29881400 0.82335800 1
O O12 1 0.90874000 0.90874000 0.02318700 1
O O13 1 0.71018900 0.71018900 0.62528300 1
O O14 1 0.10373000 0.10373000 0.45701300 1
O O15 1 0.30462900 0.30462900 0.37382400 1
O O16 1 0.09126900 0.09126900 0.95681900 1
O O17 1 0.69863800 0.69863800 0.16319800 1
O O18 1 0.50258600 0.50258600 0.77371700 1
O O19 1 0.89336100 0.89336100 0.57725400 1
| # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.82230600
_cell_length_b 2.88656200
_cell_length_c 5.87858563
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.63664372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li12 Mn6 Co2 O20'
_cell_volume 367.01628211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59719000 0.00000000 0.29825100 1.0
Li Li1 1 0.80768100 0.00000000 0.91383500 1.0
Li Li2 1 0.71179300 0.50000000 0.10985800 1.0
Li Li3 1 0.90172200 0.50000000 0.70803900 1.0
Li Li4 1 0.98630300 0.00000000 0.48692800 1.0
Li Li5 1 0.89907100 0.50000000 0.19291000 1.0
Li Li6 1 0.09719000 0.50000000 0.29825100 1.0
Li Li7 1 0.30768100 0.50000000 0.91383500 1.0
Li Li8 1 0.21179300 0.00000000 0.10985800 1.0
Li Li9 1 0.40172200 0.00000000 0.70803900 1.0
Li Li10 1 0.48630300 0.50000000 0.48692800 1.0
Li Li11 1 0.39907100 0.00000000 0.19291000 1.0
Mn Mn12 1 0.99225400 0.00000000 0.99893500 1.0
Mn Mn13 1 0.70267900 0.50000000 0.59778100 1.0
Mn Mn14 1 0.59844100 0.00000000 0.80098700 1.0
Mn Mn15 1 0.49225400 0.50000000 0.99893500 1.0
Mn Mn16 1 0.20267900 0.00000000 0.59778100 1.0
Mn Mn17 1 0.09844100 0.50000000 0.80098700 1.0
Co Co18 1 0.81451900 0.00000000 0.39507000 1.0
Co Co19 1 0.31451900 0.50000000 0.39507000 1.0
O O20 1 0.50030400 0.00000000 0.22375500 1.0
O O21 1 0.70118600 0.00000000 0.82335800 1.0
O O22 1 0.59126000 0.50000000 0.02318700 1.0
O O23 1 0.78981100 0.50000000 0.62528300 1.0
O O24 1 0.89627000 0.00000000 0.45701300 1.0
O O25 1 0.69537100 0.00000000 0.37382400 1.0
O O26 1 0.90873100 0.00000000 0.95681900 1.0
O O27 1 0.80136200 0.50000000 0.16319800 1.0
O O28 1 0.99741400 0.50000000 0.77371700 1.0
O O29 1 0.60663900 0.50000000 0.57725400 1.0
O O30 1 0.00030400 0.50000000 0.22375500 1.0
O O31 1 0.20118600 0.50000000 0.82335800 1.0
O O32 1 0.09126000 0.00000000 0.02318700 1.0
O O33 1 0.28981100 0.00000000 0.62528300 1.0
O O34 1 0.39627000 0.50000000 0.45701300 1.0
O O35 1 0.19537100 0.50000000 0.37382400 1.0
O O36 1 0.40873100 0.50000000 0.95681900 1.0
O O37 1 0.30136200 0.00000000 0.16319800 1.0
O O38 1 0.49741400 0.00000000 0.77371700 1.0
O O39 1 0.10663900 0.00000000 0.57725400 1.0
| [
[
1.6783866801644112,
1.7377436439056466,
1.6823489642305003
],
[
2.2176733289591377,
5.324411193352299,
5.7593368378248755
],
[
0.5948202942211006,
0.6400818144186828,
4.496820256772843
],
[
1.0770487948256415,
4.125351706741336,
8.142450560545969
],
... | [
[
2.8616357183174626,
0,
-0.37852502495725066
],
[
-0.10244242083880438,
5.826446999023126,
-0.7744610559799597
],
[
0,
0,
11.00619461
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.015797 | 0.3248 | 0.074743 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1066078 | mp-1066078 | BiPt | # generated using pymatgen
data_BiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41514548
_cell_length_b 4.41514548
_cell_length_c 5.59038600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999225
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPt
_chemical_formula_sum 'Bi2 Pt2'
_cell_volume 94.37620252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Bi Bi1 1 0.66666700 0.33333300 0.75000000 1
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41514548
_cell_length_b 4.41514548
_cell_length_c 5.59038600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPt
_chemical_formula_sum 'Bi2 Pt2'
_cell_volume 94.37619503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.207572998597734,
1.2745426659275183,
4.192789500000001
],
[
2.8069598507779573e-16,
2.549085331855037,
1.3975965000000006
],
[
0,
0,
2.795193
],
[
0,
0,
0
]
] | [
[
4.415145997195468,
0,
1.2507090692952852e-15
],
[
-2.2075729985977346,
3.8236279977825554,
2.703496889925952e-16
],
[
0,
0,
5.590386
]
] | [
83,
83,
78,
78
] | [
1,
1,
1
] | -0.272909 | 0 | 0 | 194 | 194 | [
"Bi",
"Pt"
] |
mp-1102495 | mp-1102495 | Li4Pr3Ge4 | # generated using pymatgen
data_Li4Pr3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46831700
_cell_length_b 6.89944600
_cell_length_c 8.49238395
_cell_angle_alpha 113.96720838
_cell_angle_beta 105.25277578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Pr3Ge4
_chemical_formula_sum 'Li4 Pr3 Ge4'
_cell_volume 229.10783303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67083600 0.98056500 0.34167100 1
Li Li1 1 0.32916400 0.01943500 0.65832900 1
Li Li2 1 0.32916400 0.63889400 0.65832900 1
Li Li3 1 0.67083600 0.36110600 0.34167100 1
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1
Pr Pr5 1 0.13128400 0.63128400 0.26256800 1
Pr Pr6 1 0.86871600 0.36871600 0.73743200 1
Ge Ge7 1 0.50000000 0.68403600 0.00000000 1
Ge Ge8 1 0.50000000 0.31596400 0.00000000 1
Ge Ge9 1 0.78688600 0.78688600 0.57377100 1
Ge Ge10 1 0.21311400 0.21311400 0.42622900 1
| # generated using pymatgen
data_Li4Pr3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46831700
_cell_length_b 6.89944600
_cell_length_c 14.86318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Pr3Ge4
_chemical_formula_sum 'Li8 Pr6 Ge8'
_cell_volume 458.21566612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80972950 0.17083550 1.0
Li Li1 1 0.00000000 0.69027050 0.32916450 1.0
Li Li2 1 0.00000000 0.30972950 0.32916450 1.0
Li Li3 1 0.50000000 0.19027050 0.17083550 1.0
Li Li4 1 0.00000000 0.30972950 0.67083550 1.0
Li Li5 1 0.50000000 0.19027050 0.82916450 1.0
Li Li6 1 0.50000000 0.80972950 0.82916450 1.0
Li Li7 1 0.00000000 0.69027050 0.67083550 1.0
Pr Pr8 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.13128400 1.0
Pr Pr10 1 0.50000000 0.00000000 0.36871600 1.0
Pr Pr11 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr12 1 0.50000000 0.00000000 0.63128400 1.0
Pr Pr13 1 0.00000000 0.50000000 0.86871600 1.0
Ge Ge14 1 0.50000000 0.68403600 0.00000000 1.0
Ge Ge15 1 0.50000000 0.31596400 0.00000000 1.0
Ge Ge16 1 0.50000000 0.50000000 0.28688550 1.0
Ge Ge17 1 0.00000000 0.00000000 0.21311450 1.0
Ge Ge18 1 0.00000000 0.18403600 0.50000000 1.0
Ge Ge19 1 0.00000000 0.81596400 0.50000000 1.0
Ge Ge20 1 0.00000000 0.00000000 0.78688550 1.0
Ge Ge21 1 0.50000000 0.50000000 0.71311450 1.0
| [
[
0.9307335049289508,
3.99824403816584,
3.413249090204144
],
[
2.615949262821678,
2.2598270004819474,
1.1009694361667879
],
[
2.1425364637877315,
6.136445428011667,
-0.6351571607584834
],
[
1.4041463039628972,
0.12162561063611979,
5.149375687129415
],
... | [
[
4.310918655894874,
0,
-1.1755156973628778
],
[
-0.7642358881442457,
6.258071038647787,
-2.8026497264956536
],
[
0,
0,
8.492383950229463
]
] | [
3,
3,
3,
3,
59,
59,
59,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.664504 | 0 | 0 | 71 | 71 | [
"Ge",
"Li",
"Pr"
] |
mp-1206369 | mp-1206369 | ScPd2Pb | # generated using pymatgen
data_ScPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73804253
_cell_length_b 4.73804253
_cell_length_c 4.73804253
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPd2Pb
_chemical_formula_sum 'Sc1 Pd2 Pb1'
_cell_volume 75.21108700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70060401
_cell_length_b 6.70060401
_cell_length_c 6.70060401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPd2Pb
_chemical_formula_sum 'Sc4 Pd8 Pb4'
_cell_volume 300.84434869
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.7355101301273956,
1.934297763017576,
4.738042529999999
],
[
4.103265195191093,
2.9014466445263647,
7.107063794999998
],
[
1.3677550650636974,
0.9671488815087882,
2.3690212649999998
],
[
0,
0,
0
]
] | [
[
4.103265195191093,
0,
2.3690212649999993
],
[
1.367755065063697,
3.8685955260351528,
2.3690212649999993
],
[
0,
0,
4.7380425299999995
]
] | [
21,
46,
46,
82
] | [
1,
1,
1
] | -0.659749 | 0 | 0 | 225 | 225 | [
"Pb",
"Pd",
"Sc"
] |
mp-1219778 | mp-1219778 | Rb2TaF7 | # generated using pymatgen
data_Rb2TaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91075700
_cell_length_b 6.08291300
_cell_length_c 10.70501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaF7
_chemical_formula_sum 'Rb4 Ta2 F14'
_cell_volume 384.89457302
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.36353500 1
Rb Rb1 1 0.50000000 0.00000000 0.63646500 1
Rb Rb2 1 0.50000000 0.50000000 0.00001600 1
Rb Rb3 1 0.00000000 0.00000000 0.99998400 1
Ta Ta4 1 0.00000000 0.50000000 0.75612300 1
Ta Ta5 1 0.50000000 0.00000000 0.24387700 1
F F6 1 0.21605800 0.26299200 0.79603100 1
F F7 1 0.28394200 0.23700800 0.20396900 1
F F8 1 0.71605800 0.76299200 0.20396900 1
F F9 1 0.78394200 0.73700800 0.79603100 1
F F10 1 0.21605800 0.73700800 0.79603100 1
F F11 1 0.71605800 0.23700800 0.20396900 1
F F12 1 0.28394200 0.76299200 0.20396900 1
F F13 1 0.78394200 0.26299200 0.79603100 1
F F14 1 0.00000000 0.50000000 0.94587800 1
F F15 1 0.50000000 0.00000000 0.05412200 1
F F16 1 0.20403800 0.50000000 0.61007400 1
F F17 1 0.79596200 0.50000000 0.61007400 1
F F18 1 0.29596200 0.00000000 0.38992600 1
F F19 1 0.70403800 0.00000000 0.38992600 1
| # generated using pymatgen
data_Rb2TaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91075700
_cell_length_b 6.08291300
_cell_length_c 10.70501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaF7
_chemical_formula_sum 'Rb4 Ta2 F14'
_cell_volume 384.89457302
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.36353500 1.0
Rb Rb1 1 0.50000000 0.00000000 0.63646500 1.0
Rb Rb2 1 0.50000000 0.50000000 0.00001600 1.0
Rb Rb3 1 0.00000000 0.00000000 0.99998400 1.0
Ta Ta4 1 0.00000000 0.50000000 0.75612300 1.0
Ta Ta5 1 0.50000000 0.00000000 0.24387700 1.0
F F6 1 0.21605800 0.26299200 0.79603100 1.0
F F7 1 0.28394200 0.23700800 0.20396900 1.0
F F8 1 0.71605800 0.76299200 0.20396900 1.0
F F9 1 0.78394200 0.73700800 0.79603100 1.0
F F10 1 0.21605800 0.73700800 0.79603100 1.0
F F11 1 0.71605800 0.23700800 0.20396900 1.0
F F12 1 0.28394200 0.76299200 0.20396900 1.0
F F13 1 0.78394200 0.26299200 0.79603100 1.0
F F14 1 0.00000000 0.50000000 0.94587800 1.0
F F15 1 0.50000000 0.00000000 0.05412200 1.0
F F16 1 0.20403800 0.50000000 0.61007400 1.0
F F17 1 0.79596200 0.50000000 0.61007400 1.0
F F18 1 0.29596200 0.00000000 0.38992600 1.0
F F19 1 0.70403800 0.00000000 0.38992600 1.0
| [
[
-1.8623549837354558e-16,
3.0414565,
3.89164581035
],
[
2.9553785,
0,
6.81336418965
],
[
2.9553785,
3.0414565,
0.00017128016000036718
],
[
0,
0,
10.70483871984
],
[
-1.8623549837354558e-16,
3.0414565,
8.09430427623
],
[
2.9553785,
... | [
[
5.910757,
0,
3.619294820293906e-16
],
[
-3.7247099674709117e-16,
6.082913,
3.7247099674709117e-16
],
[
0,
0,
10.70501
]
] | [
37,
37,
37,
37,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.505635 | 5.6115 | 0 | 59 | 59 | [
"F",
"Rb",
"Ta"
] |
mp-974421 | mp-974421 | IrRu | # generated using pymatgen
data_IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74506026
_cell_length_b 2.74506026
_cell_length_c 4.36381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRu
_chemical_formula_sum 'Ir1 Ru1'
_cell_volume 28.47743703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.50000000 1
Ru Ru1 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74506026
_cell_length_b 2.74506026
_cell_length_c 4.36381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRu
_chemical_formula_sum 'Ir1 Ru1'
_cell_volume 28.47743877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru1 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
2.1819085
],
[
-5.826842710443051e-16,
1.5848613309175523,
3.712617117293252e-16
]
] | [
[
2.7450599956986865,
0,
7.776122091004152e-16
],
[
-1.3725299978493442,
2.377291996376328,
1.6808646304378007e-16
],
[
0,
0,
4.363817
]
] | [
77,
44
] | [
1,
1,
1
] | -0.043304 | 0 | 0.006295 | 187 | 187 | [
"Ir",
"Ru"
] |
mp-1227265 | mp-1227265 | Ca2PtAu | # generated using pymatgen
data_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79179478
_cell_length_b 5.79179478
_cell_length_c 4.44696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.66420110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PtAu
_chemical_formula_sum 'Ca2 Pt1 Au1'
_cell_volume 98.52441169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86020400 0.13979600 0.00000000 1
Ca Ca1 1 0.14094400 0.85905600 0.50000000 1
Pt Pt2 1 0.42001700 0.57998300 0.50000000 1
Au Au3 1 0.57883500 0.42116500 0.00000000 1
| # generated using pymatgen
data_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08843600
_cell_length_b 10.83809200
_cell_length_c 4.44696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PtAu
_chemical_formula_sum 'Ca4 Pt2 Au2'
_cell_volume 197.04882334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63979600 0.00000000 1.0
Ca Ca1 1 0.00000000 0.85905600 0.50000000 1.0
Ca Ca2 1 0.00000000 0.13979600 0.00000000 1.0
Ca Ca3 1 0.50000000 0.35905600 0.50000000 1.0
Pt Pt4 1 0.00000000 0.57998300 0.50000000 1.0
Pt Pt5 1 0.50000000 0.07998300 0.50000000 1.0
Au Au6 1 0.50000000 0.92116500 0.00000000 1.0
Au Au7 1 0.00000000 0.42116500 0.00000000 1.0
| [
[
3.290548783670943,
3.7608596546740386e-32,
2.9311668727120583
],
[
0.5391547909167098,
2.223483,
1.4292529529970193
],
[
1.6066961191428064,
2.223483,
4.259213145355241
],
[
2.2142245388258717,
3.2099315244193284e-32,
0.07792392422316595
]
] | [
[
3.8253121162781656,
0,
-1.4430163323562573
],
[
7.151266746941912e-16,
4.446966,
2.722981338908554e-16
],
[
0,
0,
5.791794779999999
]
] | [
20,
20,
78,
79
] | [
1,
1,
1
] | -0.86263 | 0 | 0 | 38 | 38 | [
"Au",
"Ca",
"Pt"
] |
mp-1208350 | mp-1208350 | TbGaNi4 | # generated using pymatgen
data_TbGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02309400
_cell_length_b 8.58912933
_cell_length_c 8.58912933
_cell_angle_alpha 119.99999482
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi4
_chemical_formula_sum 'Tb3 Ga3 Ni12'
_cell_volume 257.03313804
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.50000000 0.66666700 0.33333300 1
Tb Tb2 1 0.50000000 0.33333300 0.66666700 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.00000000 0.81984700 0.18015300 1
Ni Ni7 1 0.00000000 0.18015300 0.81984700 1
Ni Ni8 1 0.00000000 0.36030700 0.18015300 1
Ni Ni9 1 0.00000000 0.63969300 0.81984700 1
Ni Ni10 1 0.00000000 0.81984700 0.63969300 1
Ni Ni11 1 0.00000000 0.18015300 0.36030700 1
Ni Ni12 1 0.50000000 0.69392400 0.69392400 1
Ni Ni13 1 0.50000000 0.30607600 0.30607600 1
Ni Ni14 1 0.50000000 0.00000000 0.30607600 1
Ni Ni15 1 0.50000000 0.00000000 0.69392400 1
Ni Ni16 1 0.50000000 0.30607600 0.00000000 1
Ni Ni17 1 0.50000000 0.69392400 0.00000000 1
| # generated using pymatgen
data_TbGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58912933
_cell_length_b 8.58912933
_cell_length_c 4.02309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi4
_chemical_formula_sum 'Tb3 Ga3 Ni12'
_cell_volume 257.03312476
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.81984700 0.18015300 0.00000000 1.0
Ni Ni7 1 0.18015300 0.81984700 0.00000000 1.0
Ni Ni8 1 0.36030600 0.18015300 0.00000000 1.0
Ni Ni9 1 0.63969400 0.81984700 0.00000000 1.0
Ni Ni10 1 0.81984700 0.63969400 0.00000000 1.0
Ni Ni11 1 0.18015300 0.36030600 0.00000000 1.0
Ni Ni12 1 0.69392400 0.69392400 0.50000000 1.0
Ni Ni13 1 0.30607600 0.30607600 0.50000000 1.0
Ni Ni14 1 0.00000000 0.30607600 0.50000000 1.0
Ni Ni15 1 0.00000000 0.69392400 0.50000000 1.0
Ni Ni16 1 0.30607600 0.00000000 0.50000000 1.0
Ni Ni17 1 0.69392400 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0115469999999998,
2.479468194811076,
4.294564440836108
],
[
2.0115469999999998,
4.958936389622152,
-4.483277833858549e-7
],
[
-2.2773545912722876e-16,
3.719202292216614,
6.4418466612541625
],
[
-2.2773545912722876e-16,
3.719202... | [
[
4.023094,
0,
2.4634345948844613e-16
],
[
-4.554709182544575e-16,
7.438404584433228,
-4.294565337491675
],
[
0,
0,
8.58912933
]
] | [
65,
65,
65,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.449303 | 0 | 0 | 191 | 191 | [
"Ga",
"Ni",
"Tb"
] |
mp-13853 | mp-13853 | P3Ir | # generated using pymatgen
data_P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00032063
_cell_length_b 7.00032063
_cell_length_c 7.00032063
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Ir
_chemical_formula_sum 'P12 Ir4'
_cell_volume 264.07780744
_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
P P0 1 0.86056300 0.64523700 0.50580000 1
P P1 1 0.86056300 0.35476300 0.21532600 1
P P2 1 0.13943700 0.64523700 0.78467400 1
P P3 1 0.35476300 0.49420000 0.13943700 1
P P4 1 0.13943700 0.35476300 0.49420000 1
P P5 1 0.64523700 0.78467400 0.13943700 1
P P6 1 0.21532600 0.86056300 0.35476300 1
P P7 1 0.64523700 0.50580000 0.86056300 1
P P8 1 0.78467400 0.13943700 0.64523700 1
P P9 1 0.35476300 0.21532600 0.86056300 1
P P10 1 0.50580000 0.86056300 0.64523700 1
P P11 1 0.49420000 0.13943700 0.35476300 1
Ir Ir12 1 0.00000000 0.00000000 0.50000000 1
Ir Ir13 1 0.00000000 0.50000000 0.00000000 1
Ir Ir14 1 0.50000000 0.00000000 0.00000000 1
Ir Ir15 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08327400
_cell_length_b 8.08327400
_cell_length_c 8.08327400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Ir
_chemical_formula_sum 'P24 Ir8'
_cell_volume 528.15561503
_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
P P0 1 0.36056300 0.50000000 0.14523700 1.0
P P1 1 0.36056300 0.50000000 0.85476300 1.0
P P2 1 0.13943700 0.00000000 0.64523700 1.0
P P3 1 0.00000000 0.35476300 0.13943700 1.0
P P4 1 0.13943700 0.00000000 0.35476300 1.0
P P5 1 0.00000000 0.64523700 0.13943700 1.0
P P6 1 0.85476300 0.36056300 0.50000000 1.0
P P7 1 0.50000000 0.14523700 0.36056300 1.0
P P8 1 0.64523700 0.13943700 0.00000000 1.0
P P9 1 0.50000000 0.85476300 0.36056300 1.0
P P10 1 0.14523700 0.36056300 0.50000000 1.0
P P11 1 0.35476300 0.13943700 0.00000000 1.0
P P12 1 0.86056300 0.00000000 0.64523700 1.0
P P13 1 0.86056300 0.00000000 0.35476300 1.0
P P14 1 0.63943700 0.50000000 0.14523700 1.0
P P15 1 0.50000000 0.85476300 0.63943700 1.0
P P16 1 0.63943700 0.50000000 0.85476300 1.0
P P17 1 0.50000000 0.14523700 0.63943700 1.0
P P18 1 0.35476300 0.86056300 0.00000000 1.0
P P19 1 0.00000000 0.64523700 0.86056300 1.0
P P20 1 0.14523700 0.63943700 0.50000000 1.0
P P21 1 0.00000000 0.35476300 0.86056300 1.0
P P22 1 0.64523700 0.86056300 0.00000000 1.0
P P23 1 0.85476300 0.63943700 0.50000000 1.0
Ir Ir24 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir25 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir26 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir27 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir28 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir29 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir30 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir31 1 0.75000000 0.75000000 0.75000000 1.0
| [
[
2.801563291561573,
0.7969853399338466,
1.0049006928777626
],
[
4.71868169496209,
0.7969853399338472,
2.3605081156963252
],
[
-1.4186989023532555,
4.918752519700591,
-0.027067906213611145
],
[
4.508974388457383,
2.027732310297492,
-1.3285395173898824
],... | [
[
6.599965585217666,
0,
-2.333440211034575
],
[
-3.2999827926088336,
5.715737859634438,
-2.333440209482713
],
[
0,
0,
7.00032063
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.649299 | 0.0871 | 0 | 204 | 204 | [
"P",
"Ir"
] |
mp-4508 | mp-4508 | ErInPd | # generated using pymatgen
data_ErInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73649594
_cell_length_b 7.73649594
_cell_length_c 3.78429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInPd
_chemical_formula_sum 'Er3 In3 Pd3'
_cell_volume 196.15708186
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.40567900 0.00000000 0.50000000 1
Er Er1 1 0.59432100 0.59432100 0.50000000 1
Er Er2 1 0.00000000 0.40567900 0.50000000 1
In In3 1 0.26189800 0.26189800 0.00000000 1
In In4 1 0.73810200 0.00000000 0.00000000 1
In In5 1 0.00000000 0.73810200 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_ErInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73649594
_cell_length_b 7.73649594
_cell_length_c 3.78429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInPd
_chemical_formula_sum 'Er3 In3 Pd3'
_cell_volume 196.15708093
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.40567900 0.00000000 0.50000000 1.0
Er Er1 1 0.59432100 0.59432100 0.50000000 1.0
Er Er2 1 0.00000000 0.40567900 0.50000000 1.0
In In3 1 0.26189800 0.26189800 0.00000000 1.0
In In4 1 0.73810200 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.73810200 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.8921465000000015,
3.981951922383117,
2.2989809642493593
],
[
1.892146500000001,
2.718050134389431,
-1.5692669938386485
],
[
1.8921465,
1.3236945071456327e-16,
3.1385339364432605
],
[
1.8933363044743548e-15,
4.945284918107931,
4.8813343302388486
],
... | [
[
3.784293,
0,
2.3172111547428674e-16
],
[
2.5651418157305564e-15,
6.700002056772549,
-3.8682480331460316
],
[
0,
0,
7.736495940000001
]
] | [
68,
68,
68,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.815068 | 0 | 0 | 189 | 189 | [
"Er",
"In",
"Pd"
] |
mp-12784 | mp-12784 | YbAlAu | # generated using pymatgen
data_YbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48866200
_cell_length_b 7.17360400
_cell_length_c 7.92197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlAu
_chemical_formula_sum 'Yb4 Al4 Au4'
_cell_volume 255.08667350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.47257800 0.82443500 1
Yb Yb1 1 0.25000000 0.02742200 0.32443500 1
Yb Yb2 1 0.75000000 0.97257800 0.67556500 1
Yb Yb3 1 0.25000000 0.52742200 0.17556500 1
Al Al4 1 0.25000000 0.64134600 0.55883200 1
Al Al5 1 0.25000000 0.14134600 0.94116800 1
Al Al6 1 0.75000000 0.35865400 0.44116800 1
Al Al7 1 0.75000000 0.85865400 0.05883200 1
Au Au8 1 0.25000000 0.77900000 0.87178800 1
Au Au9 1 0.25000000 0.27900000 0.62821200 1
Au Au10 1 0.75000000 0.72100000 0.37178800 1
Au Au11 1 0.75000000 0.22100000 0.12821200 1
| # generated using pymatgen
data_YbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48866200
_cell_length_b 7.17360400
_cell_length_c 7.92197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlAu
_chemical_formula_sum 'Yb4 Al4 Au4'
_cell_volume 255.08667350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.47257800 0.17556500 1.0
Yb Yb1 1 0.25000000 0.02742200 0.67556500 1.0
Yb Yb2 1 0.75000000 0.97257800 0.32443500 1.0
Yb Yb3 1 0.25000000 0.52742200 0.82443500 1.0
Al Al4 1 0.25000000 0.64134600 0.44116800 1.0
Al Al5 1 0.25000000 0.14134600 0.05883200 1.0
Al Al6 1 0.75000000 0.35865400 0.55883200 1.0
Al Al7 1 0.75000000 0.85865400 0.94116800 1.0
Au Au8 1 0.25000000 0.77900000 0.12821200 1.0
Au Au9 1 0.25000000 0.27900000 0.37178800 1.0
Au Au10 1 0.75000000 0.72100000 0.62821200 1.0
Au Au11 1 0.75000000 0.22100000 0.87178800 1.0
| [
[
3.3664965,
3.390087431112,
6.531153459125001
],
[
1.1221655,
0.19671456888799999,
2.5701659591249997
],
[
3.3664964999999993,
6.976889431112,
5.3518090408750005
],
[
1.1221654999999997,
3.7835165688879995,
1.3908215408750002
],
[
1.12216549999999... | [
[
4.488662,
0,
2.7485127753771784e-16
],
[
-4.392565588475325e-16,
7.173604,
4.392565588475325e-16
],
[
0,
0,
7.921975
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.74993 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Yb"
] |
mp-4817 | mp-4817 | CeAl5Ni2 | # generated using pymatgen
data_CeAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23454241
_cell_length_b 6.23454241
_cell_length_c 6.23454241
_cell_angle_alpha 142.75095806
_cell_angle_beta 111.36740270
_cell_angle_gamma 80.77225721
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl5Ni2
_chemical_formula_sum 'Ce1 Al5 Ni2'
_cell_volume 132.93434009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.15371700 0.34379500 0.80992200 1
Al Al3 1 0.84628300 0.65620500 0.19007800 1
Al Al4 1 0.46612700 0.65620500 0.80992200 1
Al Al5 1 0.53387300 0.34379500 0.19007800 1
Ni Ni6 1 0.74217700 0.24217700 0.50000000 1
Ni Ni7 1 0.25782300 0.75782300 0.50000000 1
| # generated using pymatgen
data_CeAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98218800
_cell_length_b 7.02958400
_cell_length_c 9.49764201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl5Ni2
_chemical_formula_sum 'Ce2 Al10 Ni4'
_cell_volume 265.86868074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.50000000 0.00000000 1.0
Al Al3 1 0.50000000 0.30992200 0.15620500 1.0
Al Al4 1 0.50000000 0.69007800 0.84379500 1.0
Al Al5 1 0.50000000 0.30992200 0.84379500 1.0
Al Al6 1 0.50000000 0.69007800 0.15620500 1.0
Al Al7 1 0.50000000 0.00000000 0.50000000 1.0
Al Al8 1 0.00000000 0.80992200 0.65620500 1.0
Al Al9 1 0.00000000 0.19007800 0.34379500 1.0
Al Al10 1 0.00000000 0.80992200 0.34379500 1.0
Al Al11 1 0.00000000 0.19007800 0.65620500 1.0
Ni Ni12 1 0.00000000 0.50000000 0.75782300 1.0
Ni Ni13 1 0.00000000 0.50000000 0.24217700 1.0
Ni Ni14 1 0.50000000 0.00000000 0.25782300 1.0
Ni Ni15 1 0.50000000 0.00000000 0.74217700 1.0
| [
[
0,
0,
0
],
[
0.6677935526562176,
2.825148051515149,
4.253039677830626
],
[
1.9199145438551763,
2.6337555716172036,
6.772240489957045
],
[
3.1893206168891495,
3.016540531413095,
3.0056099316690497
],
[
2.6815891652819954,
0.8685465660695085,
... | [
[
3.773648055431891,
0,
1.271771065964843
],
[
1.3355871053124344,
5.650296103030299,
2.2715369453945446
],
[
0,
0,
6.234542410266706
]
] | [
58,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.5838 | 0 | 0 | 71 | 71 | [
"Ce",
"Al",
"Ni"
] |
mp-1322317 | mp-1322317 | LiFeMoClO4 | # generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11409378
_cell_length_b 7.06203233
_cell_length_c 7.13712466
_cell_angle_alpha 89.81401738
_cell_angle_beta 91.97105808
_cell_angle_gamma 89.97829328
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeMoClO4
_chemical_formula_sum 'Li2 Fe2 Mo2 Cl2 O8'
_cell_volume 257.60974960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49947800 0.49449200 0.50426100 1
Li Li1 1 0.49997400 0.00500200 0.50486800 1
Fe Fe2 1 0.81902300 0.74925700 0.75243200 1
Fe Fe3 1 0.18034700 0.25012400 0.25020000 1
Mo Mo4 1 0.99925900 0.24998000 0.73549200 1
Mo Mo5 1 0.00136100 0.75023100 0.26337100 1
Cl Cl6 1 0.31254000 0.74986400 0.72165800 1
Cl Cl7 1 0.68653100 0.25007700 0.27425300 1
O O8 1 0.15332400 0.25001500 0.96114200 1
O O9 1 0.84298200 0.75091700 0.03800800 1
O O10 1 0.25101100 0.24992600 0.56069500 1
O O11 1 0.75553100 0.74980700 0.44083100 1
O O12 1 0.79522700 0.45667100 0.70541300 1
O O13 1 0.79559300 0.04355700 0.70692000 1
O O14 1 0.20386500 0.54217400 0.29022100 1
O O15 1 0.20395300 0.95790600 0.29023400 1
| # generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11409378
_cell_length_b 7.06203233
_cell_length_c 7.13712466
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.97105808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeMoClO4
_chemical_formula_sum 'Li2 Fe2 Mo2 Cl2 O8'
_cell_volume 257.61113776
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50052200 0.75525500 0.49573900 1.0
Li Li1 1 0.50052200 0.24474500 0.49573900 1.0
Fe Fe2 1 0.18097700 0.50000000 0.24756800 1.0
Fe Fe3 1 0.81965300 0.00000000 0.74980000 1.0
Mo Mo4 1 0.00074100 0.00000000 0.26450800 1.0
Mo Mo5 1 0.99863900 0.50000000 0.73662900 1.0
Cl Cl6 1 0.68746000 0.50000000 0.27834200 1.0
Cl Cl7 1 0.31346900 0.00000000 0.72574700 1.0
O O8 1 0.84667600 0.00000000 0.03885800 1.0
O O9 1 0.15701800 0.50000000 0.96199200 1.0
O O10 1 0.74898900 0.00000000 0.43930500 1.0
O O11 1 0.24446900 0.50000000 0.55916900 1.0
O O12 1 0.20477300 0.79307600 0.29458700 1.0
O O13 1 0.20477300 0.20692400 0.29458700 1.0
O O14 1 0.79613500 0.70757300 0.70977900 1.0
O O15 1 0.79613500 0.29242700 0.70977900 1.0
| [
[
2.5545798748858117,
3.4920996728757303,
3.522452085768989
],
[
2.555418406895633,
0.03532409536195612,
3.5154763096083648
],
[
4.188679079884915,
5.2912486442649245,
5.24331233948311
],
[
0.9226326876943711,
1.7663742559603983,
1.7597196806077797
],
... | [
[
5.111067915758575,
0,
-0.17589755864703774
],
[
0.0034659700430959227,
7.061994274681351,
0.02292338074354022
],
[
0,
0,
7.13712466
]
] | [
3,
3,
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.955088 | 2.9712 | 0.001664 | 6 | 6 | [
"Cl",
"Fe",
"Li",
"Mo",
"O"
] |
mp-11318 | mp-11318 | CePt3 | # generated using pymatgen
data_CePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17333900
_cell_length_b 4.17333900
_cell_length_c 4.17333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt3
_chemical_formula_sum 'Ce1 Pt3'
_cell_volume 72.68603712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17333900
_cell_length_b 4.17333900
_cell_length_c 4.17333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt3
_chemical_formula_sum 'Ce1 Pt3'
_cell_volume 72.68603712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2777165620267042e-16,
2.0866695,
2.0866695
],
[
2.0866695,
2.0866695,
2.5554331240534084e-16
],
[
2.0866695,
0,
2.0866695
]
] | [
[
4.173339,
0,
2.5554331240534084e-16
],
[
-2.5554331240534084e-16,
4.173339,
2.5554331240534084e-16
],
[
0,
0,
4.173339
]
] | [
58,
78,
78,
78
] | [
1,
1,
1
] | -0.965449 | 0 | 0 | 221 | 221 | [
"Ce",
"Pt"
] |
mp-1298106 | mp-1298106 | LaCrAsO | # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18024606
_cell_length_b 10.05009683
_cell_length_c 8.23643958
_cell_angle_alpha 67.02408940
_cell_angle_beta 90.01054120
_cell_angle_gamma 89.98808300
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrAsO
_chemical_formula_sum 'La4 Cr4 As4 O4'
_cell_volume 318.57751929
_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 0.25019100 0.12869400 0.31310700 1
La La1 1 0.25014600 0.12890100 0.81266200 1
La La2 1 0.75034900 0.87111000 0.68660200 1
La La3 1 0.75022200 0.87135800 0.18631400 1
Cr Cr4 1 0.75154800 0.50763200 0.12434600 1
Cr Cr5 1 0.24850400 0.49119600 0.87648600 1
Cr Cr6 1 0.75058500 0.50858000 0.62434400 1
Cr Cr7 1 0.24828900 0.49254200 0.37628100 1
As As8 1 0.25042400 0.67340900 0.02781200 1
As As9 1 0.25011600 0.67435800 0.52658200 1
As As10 1 0.74958200 0.32569400 0.97392000 1
As As11 1 0.74926900 0.32652300 0.47261600 1
O O12 1 0.75017600 0.00069200 0.37492900 1
O O13 1 0.75020000 0.00081400 0.87468700 1
O O14 1 0.25019900 0.99935700 0.12453100 1
O O15 1 0.25020000 0.99914000 0.62477900 1
| # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11821979
_cell_length_b 4.18024606
_cell_length_c 9.25487238
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.20869757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrAsO
_chemical_formula_sum 'La2 Cr2 As2 O2'
_cell_volume 159.28876963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75520825 0.75000000 0.62878175 1.0
La La1 1 0.24479175 0.25000000 0.37121825 1.0
Cr Cr2 1 0.75743775 0.25000000 0.00809025 1.0
Cr Cr3 1 0.24256225 0.75000000 0.99190975 1.0
As As4 1 0.72891925 0.75000000 0.17386775 1.0
As As5 1 0.27108075 0.25000000 0.82613225 1.0
O O6 1 0.75101075 0.25000000 0.50073725 1.0
O O7 1 0.24898925 0.75000000 0.49926275 1.0
| [
[
1.0451760845474258,
2.3743012445011495,
7.74983891609518
],
[
1.0438969307761763,
6.162444141966782,
6.141666575479098
],
[
3.1351438242182668,
5.206526788212907,
-0.912752021296423
],
[
3.1357055765761452,
1.4128255263152443,
0.6932043030933301
],
[... | [
[
4.180245969580841,
0,
-0.0008694530794618525
],
[
-0.002184029191216678,
7.583034695810536,
-3.2150454098100525
],
[
0,
0,
10.05009683
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
33,
33,
33,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.866775 | 0 | 0.07177 | 11 | 11 | [
"As",
"Cr",
"La",
"O"
] |
mp-1206104 | mp-1206104 | CeSiPt2 | # generated using pymatgen
data_CeSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99302900
_cell_length_b 4.13296000
_cell_length_c 9.59891982
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.00480472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiPt2
_chemical_formula_sum 'Ce2 Si2 Pt4'
_cell_volume 154.94682504
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60083900 0.25000000 0.20167900 1
Ce Ce1 1 0.39916100 0.75000000 0.79832100 1
Si Si2 1 0.82474200 0.25000000 0.64948400 1
Si Si3 1 0.17525800 0.75000000 0.35051600 1
Pt Pt4 1 0.95110200 0.25000000 0.90220400 1
Pt Pt5 1 0.04889800 0.75000000 0.09779600 1
Pt Pt6 1 0.25115900 0.25000000 0.50231800 1
Pt Pt7 1 0.74884100 0.75000000 0.49768200 1
| # generated using pymatgen
data_CeSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99302900
_cell_length_b 18.77798600
_cell_length_c 4.13296000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiPt2
_chemical_formula_sum 'Ce4 Si4 Pt8'
_cell_volume 309.89365009
_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 0.50000000 0.89916100 0.25000000 1.0
Ce Ce1 1 0.00000000 0.60083900 0.75000000 1.0
Ce Ce2 1 0.00000000 0.39916100 0.25000000 1.0
Ce Ce3 1 0.50000000 0.10083900 0.75000000 1.0
Si Si4 1 0.50000000 0.67525850 0.25000000 1.0
Si Si5 1 0.00000000 0.82474150 0.75000000 1.0
Si Si6 1 0.00000000 0.17525850 0.25000000 1.0
Si Si7 1 0.50000000 0.32474150 0.75000000 1.0
Pt Pt8 1 0.50000000 0.54889850 0.25000000 1.0
Pt Pt9 1 0.00000000 0.95110150 0.75000000 1.0
Pt Pt10 1 0.00000000 0.74884150 0.25000000 1.0
Pt Pt11 1 0.50000000 0.75115850 0.75000000 1.0
Pt Pt12 1 0.00000000 0.04889850 0.25000000 1.0
Pt Pt13 1 0.50000000 0.45110150 0.75000000 1.0
Pt Pt14 1 0.50000000 0.24884150 0.25000000 1.0
Pt Pt15 1 0.00000000 0.25115850 0.75000000 1.0
| [
[
2.3466981461231256,
1.03324,
1.4368887766270289
],
[
1.559003957307453,
3.0997199999999996,
7.331506104494585
],
[
3.2211965641875424,
1.03324,
5.549376041232441
],
[
0.6845055392430361,
3.0997199999999996,
3.219018839889172
],
[
3.71472108197703... | [
[
3.905702103430579,
0,
-0.8305249388783873
],
[
-2.5307081175020224e-16,
4.13296,
2.5307081175020224e-16
],
[
0,
0,
9.59891982
]
] | [
58,
58,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.071206 | 0 | 0.011571 | 63 | 63 | [
"Ce",
"Pt",
"Si"
] |
mp-18745 | mp-18745 | LaMnSbO | # generated using pymatgen
data_LaMnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32006600
_cell_length_b 4.32006600
_cell_length_c 9.72945400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnSbO
_chemical_formula_sum 'La2 Mn2 Sb2 O2'
_cell_volume 181.58051050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.88575300 1
La La1 1 0.50000000 0.00000000 0.11424700 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.50000000 0.00000000 0.68877900 1
Sb Sb5 1 0.00000000 0.50000000 0.31122100 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaMnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32006600
_cell_length_b 4.32006600
_cell_length_c 9.72945400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnSbO
_chemical_formula_sum 'La2 Mn2 Sb2 O2'
_cell_volume 181.58051050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.88575300 1.0
La La1 1 0.50000000 0.00000000 0.11424700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.68877900 1.0
Sb Sb5 1 0.00000000 0.50000000 0.31122100 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.3226387497513273e-16,
2.160033,
8.617893068862001
],
[
2.160033,
0,
1.1115609311380001
],
[
0,
0,
4.864727
],
[
2.160033,
2.160033,
4.864727
],
[
2.160033,
0,
6.701443596666
],
[
-1.3226387497513273e-16,
2.160033,
3.028... | [
[
4.320066,
0,
2.6452774995026547e-16
],
[
-2.6452774995026547e-16,
4.320066,
2.6452774995026547e-16
],
[
0,
0,
9.729454
]
] | [
57,
57,
25,
25,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.879559 | 0 | 0.050572 | 129 | 129 | [
"La",
"Mn",
"O",
"Sb"
] |
mp-1296648 | mp-1296648 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268159
_cell_length_b 5.70570084
_cell_length_c 7.91512601
_cell_angle_alpha 89.99458537
_cell_angle_beta 89.99836085
_cell_angle_gamma 89.93323985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.18573310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49985900 0.00296000 0.23052600 1
Sr Sr1 1 0.99999000 0.49699900 0.23051400 1
Sr Sr2 1 0.50007900 0.99699300 0.76949900 1
Sr Sr3 1 0.00008600 0.50303900 0.76948400 1
V V4 1 0.49994500 0.49997500 0.99982500 1
V V5 1 0.00004300 0.99985100 0.00013600 1
Mo Mo6 1 0.00000300 0.00006600 0.49994700 1
Mo Mo7 1 0.50000200 0.50000200 0.50000000 1
O O8 1 0.00321600 0.95237100 0.23822300 1
O O9 1 0.49692000 0.54761400 0.23822300 1
O O10 1 0.99677300 0.04765500 0.76182600 1
O O11 1 0.50308600 0.45238900 0.76171700 1
O O12 1 0.25006500 0.24998000 0.02030900 1
O O13 1 0.74995100 0.75000400 0.97968400 1
O O14 1 0.24997300 0.74994800 0.97713100 1
O O15 1 0.75001600 0.25004000 0.02286600 1
O O16 1 0.24947100 0.25055100 0.46704600 1
O O17 1 0.75050000 0.74950800 0.53300700 1
O O18 1 0.25053400 0.75062600 0.53808200 1
O O19 1 0.74948700 0.24942900 0.46195500 1
| # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268159
_cell_length_b 5.70570084
_cell_length_c 7.91512601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.18590837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50298500 0.76945450 1.0
Sr Sr1 1 0.50000000 0.99701500 0.76945450 1.0
Sr Sr2 1 0.00000000 0.49701500 0.23054550 1.0
Sr Sr3 1 0.50000000 0.00298500 0.23054550 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.45239600 0.76175750 1.0
O O9 1 0.00000000 0.04760400 0.76175750 1.0
O O10 1 0.50000000 0.54760400 0.23824250 1.0
O O11 1 0.00000000 0.95239600 0.23824250 1.0
O O12 1 0.75000000 0.75000000 0.97967150 1.0
O O13 1 0.25000000 0.25000000 0.02032850 1.0
O O14 1 0.75000000 0.25000000 0.02032850 1.0
O O15 1 0.25000000 0.75000000 0.97967150 1.0
O O16 1 0.75000000 0.75000000 0.53293450 1.0
O O17 1 0.25000000 0.25000000 0.46706550 1.0
O O18 1 0.75000000 0.25000000 0.46706550 1.0
O O19 1 0.25000000 0.75000000 0.53293450 1.0
| [
[
2.835560624338865,
0.016888862946408206,
1.8247250553884853
],
[
5.675928998101151,
2.8357256741560586,
1.8249776278330339
],
[
2.8434171214512043,
5.688539910651472,
6.091300291171659
],
[
0.0038321428430491944,
2.870188083681837,
6.09083407855304
],
... | [
[
5.672681587678597,
0,
0.0001622872767598357
],
[
0.006648176834219285,
5.705696941354124,
0.0005392065376525244
],
[
0,
0,
7.91512601
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.754717 | 1.0452 | 0.011602 | 53 | 53 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-19048 | mp-19048 | BaWO4 | # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61179740
_cell_length_b 7.61179740
_cell_length_c 7.61179740
_cell_angle_alpha 135.67045328
_cell_angle_beta 135.67045328
_cell_angle_gamma 64.49023313
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba2 W2 O8'
_cell_volume 212.36529879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.37500000 0.75000000 1
Ba Ba1 1 0.87500000 0.62500000 0.25000000 1
W W2 1 0.62500000 0.87500000 0.75000000 1
W W3 1 0.37500000 0.12500000 0.25000000 1
O O4 1 0.68548000 0.32978800 0.60778300 1
O O5 1 0.82978800 0.72200400 0.64430800 1
O O6 1 0.57769600 0.18548000 0.85569200 1
O O7 1 0.22200400 0.07769600 0.89221700 1
O O8 1 0.77799600 0.92230400 0.10778300 1
O O9 1 0.42230400 0.81452000 0.14430800 1
O O10 1 0.17021200 0.27799600 0.35569200 1
O O11 1 0.31452000 0.67021200 0.39221700 1
| # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74342800
_cell_length_b 5.74342800
_cell_length_c 12.87571001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba4 W4 O16'
_cell_volume 424.73059819
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
W W4 1 0.50000000 0.00000000 0.75000000 1.0
W W5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.50000000 0.25000000 1.0
W W7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.73173750 0.37395450 0.57874250 1.0
O O9 1 0.62604550 0.23173750 0.82874250 1.0
O O10 1 0.37395450 0.76826250 0.82874250 1.0
O O11 1 0.26826250 0.62604550 0.57874250 1.0
O O12 1 0.73173750 0.87395450 0.67125750 1.0
O O13 1 0.62604550 0.73173750 0.42125750 1.0
O O14 1 0.37395450 0.26826250 0.42125750 1.0
O O15 1 0.26826250 0.12604550 0.67125750 1.0
O O16 1 0.23173750 0.87395450 0.07874250 1.0
O O17 1 0.12604550 0.73173750 0.32874250 1.0
O O18 1 0.87395450 0.26826250 0.32874250 1.0
O O19 1 0.76826250 0.12604550 0.07874250 1.0
O O20 1 0.23173750 0.37395450 0.17125750 1.0
O O21 1 0.12604550 0.23173750 0.92125750 1.0
O O22 1 0.87395450 0.76826250 0.92125750 1.0
O O23 1 0.76826250 0.62604550 0.17125750 1.0
| [
[
0.33385782854443197,
1.9669678558510229,
4.625432284641361
],
[
4.102432555365383,
3.2782797597517046,
-1.3472979464407473
],
[
2.5520030204993396,
4.589591663652385,
2.458600753741668
],
[
1.8842873634104758,
0.6556559519503409,
0.819533584458946
],
... | [
[
5.319004261686995,
0,
-2.166831531264523
],
[
-0.8827138777771796,
5.245247615602726,
-2.166831530534863
],
[
0,
0,
7.6117974
]
] | [
56,
56,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.728987 | 4.8845 | 0 | 88 | 88 | [
"Ba",
"W",
"O"
] |
mp-1183902 | mp-1183902 | Eu2AgPd | # generated using pymatgen
data_Eu2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23536628
_cell_length_b 5.23536628
_cell_length_c 5.23536628
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgPd
_chemical_formula_sum 'Eu2 Ag1 Pd1'
_cell_volume 101.46732638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Eu2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40392600
_cell_length_b 7.40392600
_cell_length_c 7.40392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgPd
_chemical_formula_sum 'Eu8 Ag4 Pd4'
_cell_volume 405.86930505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.5339601965964365,
3.20599400064323,
7.8530494200000005
],
[
1.511320065532145,
1.0686646668810764,
2.61768314
],
[
3.022640131064291,
2.137329333762153,
5.23536628
],
[
0,
0,
0
]
] | [
[
4.533960196596435,
0,
2.6176831400000005
],
[
1.5113200655321462,
4.2746586675243075,
2.6176831400000005
],
[
0,
0,
5.23536628
]
] | [
63,
63,
47,
46
] | [
1,
1,
1
] | -0.470281 | 0 | 0.039412 | 225 | 225 | [
"Ag",
"Eu",
"Pd"
] |
mp-1227303 | mp-1227303 | BaTaNO2 | # generated using pymatgen
data_BaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13410500
_cell_length_b 4.13410500
_cell_length_c 4.14312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaNO2
_chemical_formula_sum 'Ba1 Ta1 N1 O2'
_cell_volume 70.80942081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_BaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13410500
_cell_length_b 4.13410500
_cell_length_c 4.14312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaNO2
_chemical_formula_sum 'Ba1 Ta1 N1 O2'
_cell_volume 70.80942081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0670525,
2.0670525,
2.0715625000000006
],
[
2.0670525,
2.0670525,
2.531409227794534e-16
],
[
2.0670525,
0,
2.0715625
],
[
-1.265704613897267e-16,
2.0670525,
2.0715625
]
] | [
[
4.134105,
0,
2.531409227794534e-16
],
[
-2.531409227794534e-16,
4.134105,
2.531409227794534e-16
],
[
0,
0,
4.143125
]
] | [
56,
73,
7,
8,
8
] | [
1,
1,
1
] | -2.633905 | 0.5765 | 0.032384 | 123 | 123 | [
"Ba",
"N",
"O",
"Ta"
] |
mp-1224364 | mp-1224364 | Hf2SiNi3 | # generated using pymatgen
data_Hf2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99219105
_cell_length_b 4.99219105
_cell_length_c 7.77815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998746
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SiNi3
_chemical_formula_sum 'Hf4 Si2 Ni6'
_cell_volume 167.87634599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.44554300 1
Hf Hf1 1 0.66666700 0.33333300 0.55445700 1
Hf Hf2 1 0.66666700 0.33333300 0.94554300 1
Hf Hf3 1 0.33333300 0.66666700 0.05445700 1
Si Si4 1 0.00000000 0.00000000 0.50000000 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.83279600 0.16720400 0.25000000 1
Ni Ni7 1 0.83279600 0.66559200 0.25000000 1
Ni Ni8 1 0.33440800 0.16720400 0.25000000 1
Ni Ni9 1 0.16720400 0.83279600 0.75000000 1
Ni Ni10 1 0.16720400 0.33440800 0.75000000 1
Ni Ni11 1 0.66559200 0.83279600 0.75000000 1
| # generated using pymatgen
data_Hf2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99219105
_cell_length_b 4.99219105
_cell_length_c 7.77815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SiNi3
_chemical_formula_sum 'Hf4 Si2 Ni6'
_cell_volume 167.87632452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.44554300 1.0
Hf Hf1 1 0.66666667 0.33333333 0.55445700 1.0
Hf Hf2 1 0.66666667 0.33333333 0.94554300 1.0
Hf Hf3 1 0.33333333 0.66666667 0.05445700 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.83279600 0.16720400 0.25000000 1.0
Ni Ni7 1 0.83279600 0.66559200 0.25000000 1.0
Ni Ni8 1 0.33440800 0.16720400 0.25000000 1.0
Ni Ni9 1 0.16720400 0.83279600 0.75000000 1.0
Ni Ni10 1 0.16720400 0.33440800 0.75000000 1.0
Ni Ni11 1 0.66559200 0.83279600 0.75000000 1.0
| [
[
2.496095998115007,
1.441121332230733,
4.3126508234640015
],
[
1.2215342812730657e-15,
2.8822426644614665,
3.465501176536
],
[
1.2215342812730657e-15,
2.8822426644614665,
0.42357482346400055
],
[
2.496095998115007,
1.441121332230733,
7.354577176536002
]... | [
[
4.992191996230013,
0,
1.4141728969584027e-15
],
[
-2.4960959981150057,
4.3233639966921995,
3.056835395057282e-16
],
[
0,
0,
7.778152
]
] | [
72,
72,
72,
72,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.652516 | 0 | 0.047791 | 194 | 194 | [
"Hf",
"Ni",
"Si"
] |
mp-752675 | mp-752675 | BaYF5 | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49008713
_cell_length_b 8.49008713
_cell_length_c 5.99055394
_cell_angle_alpha 89.28184321
_cell_angle_beta 89.28184321
_cell_angle_gamma 149.40263327
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYF5
_chemical_formula_sum 'Ba2 Y2 F10'
_cell_volume 219.54324365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32749900 0.67250100 0.75000000 1
Ba Ba1 1 0.67250100 0.32749900 0.25000000 1
Y Y2 1 0.07336800 0.92663200 0.75000000 1
Y Y3 1 0.92663200 0.07336800 0.25000000 1
F F4 1 0.73910700 0.80795000 0.59173000 1
F F5 1 0.80795000 0.73910700 0.09173000 1
F F6 1 0.80481100 0.17113000 0.01175400 1
F F7 1 0.61739800 0.38260200 0.75000000 1
F F8 1 0.82887000 0.19518900 0.48824600 1
F F9 1 0.17113000 0.80481100 0.51175400 1
F F10 1 0.38260200 0.61739800 0.25000000 1
F F11 1 0.19518900 0.82887000 0.98824600 1
F F12 1 0.19205000 0.26089300 0.90827000 1
F F13 1 0.26089300 0.19205000 0.40827000 1
| # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48023400
_cell_length_b 16.37845601
_cell_length_c 5.99055394
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.72278167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYF5
_chemical_formula_sum 'Ba4 Y4 F20'
_cell_volume 439.08648755
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.17250100 0.75000000 1.0
Ba Ba1 1 0.00000000 0.32749900 0.25000000 1.0
Ba Ba2 1 0.00000000 0.67250100 0.75000000 1.0
Ba Ba3 1 0.50000000 0.82749900 0.25000000 1.0
Y Y4 1 0.50000000 0.42663200 0.75000000 1.0
Y Y5 1 0.00000000 0.07336800 0.25000000 1.0
Y Y6 1 0.00000000 0.92663200 0.75000000 1.0
Y Y7 1 0.50000000 0.57336800 0.25000000 1.0
F F8 1 0.22647150 0.03442150 0.59173000 1.0
F F9 1 0.72647150 0.46557850 0.09173000 1.0
F F10 1 0.01202950 0.18315950 0.01175400 1.0
F F11 1 0.00000000 0.38260200 0.75000000 1.0
F F12 1 0.98797050 0.18315950 0.48824600 1.0
F F13 1 0.51202950 0.31684050 0.51175400 1.0
F F14 1 0.50000000 0.11739800 0.25000000 1.0
F F15 1 0.48797050 0.31684050 0.98824600 1.0
F F16 1 0.77352850 0.03442150 0.90827000 1.0
F F17 1 0.27352850 0.46557850 0.40827000 1.0
F F18 1 0.72647150 0.53442150 0.59173000 1.0
F F19 1 0.22647150 0.96557850 0.09173000 1.0
F F20 1 0.51202950 0.68315950 0.01175400 1.0
F F21 1 0.50000000 0.88260200 0.75000000 1.0
F F22 1 0.48797050 0.68315950 0.48824600 1.0
F F23 1 0.01202950 0.81684050 0.51175400 1.0
F F24 1 0.00000000 0.61739800 0.25000000 1.0
F F25 1 0.98797050 0.81684050 0.98824600 1.0
F F26 1 0.27352850 0.53442150 0.90827000 1.0
F F27 1 0.77352850 0.96557850 0.40827000 1.0
| [
[
3.112059513336324,
4.487843248936356,
6.412276367501185
],
[
1.4838993203347197,
1.4959477496454519,
3.3350093059102126
],
[
4.210279033408437,
4.487843248936356,
2.397499440629004
],
[
0.38567980026260673,
1.4959477496454519,
7.349786232782393
],
[
... | [
[
4.321470108220221,
0,
1.1821137051201078
],
[
0.2744887254508222,
5.983790998581807,
0.07508483829129217
],
[
0,
0,
8.490087129999997
]
] | [
56,
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.343435 | 7.2938 | 0 | 15 | 15 | [
"Ba",
"F",
"Y"
] |
mp-21871 | mp-21871 | CeCrS3 | # generated using pymatgen
data_CeCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77226800
_cell_length_b 7.78230400
_cell_length_c 12.91580000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCrS3
_chemical_formula_sum 'Ce4 Cr4 S12'
_cell_volume 379.16831845
_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 0.25000000 0.08699700 0.82722800 1
Ce Ce1 1 0.75000000 0.91300300 0.17277200 1
Ce Ce2 1 0.25000000 0.58699700 0.67277200 1
Ce Ce3 1 0.75000000 0.41300300 0.32722800 1
Cr Cr4 1 0.25000000 0.33699600 0.05247900 1
Cr Cr5 1 0.75000000 0.66300400 0.94752100 1
Cr Cr6 1 0.25000000 0.83699600 0.44752100 1
Cr Cr7 1 0.75000000 0.16300400 0.55247900 1
S S8 1 0.25000000 0.48724400 0.89282500 1
S S9 1 0.75000000 0.51275600 0.10717500 1
S S10 1 0.25000000 0.98724400 0.60717500 1
S S11 1 0.75000000 0.01275600 0.39282500 1
S S12 1 0.25000000 0.33962000 0.49337100 1
S S13 1 0.75000000 0.66038000 0.50662900 1
S S14 1 0.25000000 0.83962000 0.00662900 1
S S15 1 0.75000000 0.16038000 0.99337100 1
S S16 1 0.75000000 0.30766900 0.71454200 1
S S17 1 0.25000000 0.69233100 0.28545800 1
S S18 1 0.75000000 0.80766900 0.78545800 1
S S19 1 0.25000000 0.19233100 0.21454200 1
| # generated using pymatgen
data_CeCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77226800
_cell_length_b 7.78230400
_cell_length_c 12.91580000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCrS3
_chemical_formula_sum 'Ce4 Cr4 S12'
_cell_volume 379.16831845
_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 0.25000000 0.58699700 0.32722800 1.0
Ce Ce1 1 0.75000000 0.41300300 0.67277200 1.0
Ce Ce2 1 0.25000000 0.08699700 0.17277200 1.0
Ce Ce3 1 0.75000000 0.91300300 0.82722800 1.0
Cr Cr4 1 0.25000000 0.83699600 0.55247900 1.0
Cr Cr5 1 0.75000000 0.16300400 0.44752100 1.0
Cr Cr6 1 0.25000000 0.33699600 0.94752100 1.0
Cr Cr7 1 0.75000000 0.66300400 0.05247900 1.0
S S8 1 0.25000000 0.98724400 0.39282500 1.0
S S9 1 0.75000000 0.01275600 0.60717500 1.0
S S10 1 0.25000000 0.48724400 0.10717500 1.0
S S11 1 0.75000000 0.51275600 0.89282500 1.0
S S12 1 0.25000000 0.83962000 0.99337100 1.0
S S13 1 0.75000000 0.16038000 0.00662900 1.0
S S14 1 0.25000000 0.33962000 0.50662900 1.0
S S15 1 0.75000000 0.66038000 0.49337100 1.0
S S16 1 0.75000000 0.80766900 0.21454200 1.0
S S17 1 0.25000000 0.19233100 0.78545800 1.0
S S18 1 0.75000000 0.30766900 0.28545800 1.0
S S19 1 0.25000000 0.69233100 0.71454200 1.0
| [
[
0.943067,
0.6770371010880001,
10.6843114024
],
[
2.8292009999999994,
7.105266898912,
2.2314885976000007
],
[
0.9430669999999997,
4.568189101088,
8.6893885976
],
[
2.829201,
3.214114898912,
4.226411402400001
],
[
0.9430669999999999,
2.62260531... | [
[
3.772268,
0,
2.3098479658629937e-16
],
[
-4.765286841795822e-16,
7.782304,
4.765286841795822e-16
],
[
0,
0,
12.9158
]
] | [
58,
58,
58,
58,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.672977 | 0 | 0 | 62 | 62 | [
"Ce",
"Cr",
"S"
] |
mp-1221484 | mp-1221484 | Mo2Rh | # generated using pymatgen
data_Mo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51497749
_cell_length_b 6.48583879
_cell_length_c 2.72260299
_cell_angle_alpha 78.51205721
_cell_angle_beta 77.31280881
_cell_angle_gamma 24.17513399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2Rh
_chemical_formula_sum 'Mo2 Rh1'
_cell_volume 45.96302710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.34057900 0.34057900 0.65942100 1
Mo Mo1 1 0.65942100 0.65942100 0.34057900 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75066400
_cell_length_b 3.94750400
_cell_length_c 12.41760600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2Rh
_chemical_formula_sum 'Mo8 Rh4'
_cell_volume 183.85210821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.50000000 0.00000000 0.15942100 1.0
Mo Mo1 1 0.00000000 0.00000000 0.34057900 1.0
Mo Mo2 1 0.50000000 0.50000000 0.65942100 1.0
Mo Mo3 1 0.00000000 0.50000000 0.84057900 1.0
Mo Mo4 1 0.00000000 0.00000000 0.65942100 1.0
Mo Mo5 1 0.50000000 0.00000000 0.84057900 1.0
Mo Mo6 1 0.00000000 0.50000000 0.15942100 1.0
Mo Mo7 1 0.50000000 0.50000000 0.34057900 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh10 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0.8227957565672103,
0.9046169694947581,
4.048531033140141
],
[
1.5930776724087694,
1.7514979685805727,
1.3528311879032315
],
[
0,
0,
0
]
] | [
[
2.668060104006276,
0,
-0.5422382838575568
],
[
-0.2521866750302967,
2.6561149380753313,
-0.5422382850990715
],
[
0,
0,
6.48583879
]
] | [
42,
42,
45
] | [
1,
1,
1
] | -0.056016 | 0 | 0.069974 | 69 | 69 | [
"Mo",
"Rh"
] |
mp-4413 | mp-4413 | Th(SiRh)2 | # generated using pymatgen
data_Th(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86744820
_cell_length_b 5.86744820
_cell_length_c 5.86744820
_cell_angle_alpha 138.85450568
_cell_angle_beta 138.85450568
_cell_angle_gamma 59.59677151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiRh)2
_chemical_formula_sum 'Th1 Si2 Rh2'
_cell_volume 86.57882546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.37902700 0.37902700 0.00000000 1
Si Si2 1 0.62097300 0.62097300 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Th(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12360000
_cell_length_b 4.12360000
_cell_length_c 10.18330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiRh)2
_chemical_formula_sum 'Th2 Si4 Rh4'
_cell_volume 173.15765090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.62097300 1.0
Si Si3 1 0.50000000 0.50000000 0.87902700 1.0
Si Si4 1 0.50000000 0.50000000 0.12097300 1.0
Si Si5 1 0.00000000 0.00000000 0.37902700 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2571420255854144,
1.4486883953099172,
3.349408632246603
],
[
2.059619116985998,
2.373436137533171,
-0.37999657625797156
],
[
2.7595026688738424,
0.9555311332107719,
1.484706028120888
],
[
0.557258473697569,
2.866593399632316,
... | [
[
3.8606247664619793,
0,
-1.4490180717525403
],
[
-0.5438636238905679,
3.822124532843088,
-1.449018072258828
],
[
0,
0,
5.8674482
]
] | [
90,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.096504 | 0 | 0 | 139 | 139 | [
"Rh",
"Si",
"Th"
] |
mp-1184596 | mp-1184596 | Ho2AlCd | # generated using pymatgen
data_Ho2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18207730
_cell_length_b 5.18207730
_cell_length_c 5.18207730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlCd
_chemical_formula_sum 'Ho2 Al1 Cd1'
_cell_volume 98.40035456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ho2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32856400
_cell_length_b 7.32856400
_cell_length_c 7.32856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlCd
_chemical_formula_sum 'Ho8 Al4 Cd4'
_cell_volume 393.60141807
_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
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.487810586174674,
3.173361298164887,
7.773115950000001
],
[
1.495936862058225,
1.0577870993882965,
2.5910386500000016
],
[
2.9918737241164495,
2.1155741987765917,
5.182077300000001
],
[
0,
0,
0
]
] | [
[
4.487810586174674,
0,
2.5910386500000007
],
[
1.4959368620582247,
4.2311483975531825,
2.5910386500000007
],
[
0,
0,
5.1820773
]
] | [
67,
67,
13,
48
] | [
1,
1,
1
] | -0.350717 | 0 | 0.01537 | 225 | 225 | [
"Al",
"Cd",
"Ho"
] |
mp-542103 | mp-542103 | TbRh3C | # generated using pymatgen
data_TbRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19010700
_cell_length_b 4.19010700
_cell_length_c 4.19010700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbRh3C
_chemical_formula_sum 'Tb1 Rh3 C1'
_cell_volume 73.56569465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TbRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19010700
_cell_length_b 4.19010700
_cell_length_c 4.19010700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbRh3C
_chemical_formula_sum 'Tb1 Rh3 C1'
_cell_volume 73.56569465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2828502814087298e-16,
2.0950535,
2.0950535
],
[
2.0950535,
2.0950535,
2.5657005628174597e-16
],
[
2.0950535,
0,
2.0950535
],
[
2.0950535,
2.0950535,
2.0950535000000006
]
] | [
[
4.190107,
0,
2.5657005628174597e-16
],
[
-2.5657005628174597e-16,
4.190107,
2.5657005628174597e-16
],
[
0,
0,
4.190107
]
] | [
65,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.493057 | 0 | 0 | 221 | 221 | [
"Tb",
"Rh",
"C"
] |
mp-1227393 | mp-1227393 | BaTb2Mn2O7 | # generated using pymatgen
data_BaTb2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43078322
_cell_length_b 10.43078322
_cell_length_c 10.43078322
_cell_angle_alpha 158.22612923
_cell_angle_beta 158.22612923
_cell_angle_gamma 30.98410177
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTb2Mn2O7
_chemical_formula_sum 'Ba1 Tb2 Mn2 O7'
_cell_volume 156.05258788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.68258800 0.68258800 0.00000000 1
Tb Tb2 1 0.31741200 0.31741200 0.00000000 1
Mn Mn3 1 0.89692700 0.89692700 0.00000000 1
Mn Mn4 1 0.10307300 0.10307300 0.00000000 1
O O5 1 0.88786100 0.38786100 0.50000000 1
O O6 1 0.38786100 0.88786100 0.50000000 1
O O7 1 0.11213900 0.61213900 0.50000000 1
O O8 1 0.61213900 0.11213900 0.50000000 1
O O9 1 0.79052600 0.79052600 0.00000000 1
O O10 1 0.20947400 0.20947400 0.00000000 1
O O11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_BaTb2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94015600
_cell_length_b 3.94015600
_cell_length_c 20.10361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTb2Mn2O7
_chemical_formula_sum 'Ba2 Tb4 Mn4 O14'
_cell_volume 312.10517556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.81741200 1.0
Tb Tb3 1 0.00000000 0.00000000 0.68258800 1.0
Tb Tb4 1 0.00000000 0.00000000 0.31741200 1.0
Tb Tb5 1 0.50000000 0.50000000 0.18258800 1.0
Mn Mn6 1 0.50000000 0.50000000 0.60307300 1.0
Mn Mn7 1 0.00000000 0.00000000 0.89692700 1.0
Mn Mn8 1 0.00000000 0.00000000 0.10307300 1.0
Mn Mn9 1 0.50000000 0.50000000 0.39692700 1.0
O O10 1 0.50000000 0.00000000 0.61213900 1.0
O O11 1 0.00000000 0.50000000 0.61213900 1.0
O O12 1 0.00000000 0.50000000 0.88786100 1.0
O O13 1 0.50000000 0.00000000 0.88786100 1.0
O O14 1 0.50000000 0.50000000 0.70947400 1.0
O O15 1 0.00000000 0.00000000 0.79052600 1.0
O O16 1 0.00000000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.11213900 1.0
O O18 1 0.50000000 0.00000000 0.11213900 1.0
O O19 1 0.50000000 0.00000000 0.38786100 1.0
O O20 1 0.00000000 0.50000000 0.38786100 1.0
O O21 1 0.00000000 0.00000000 0.20947400 1.0
O O22 1 0.50000000 0.50000000 0.29052600 1.0
O O23 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.8630545805601766,
1.9332960193629183,
-0.7441832971356088
],
[
2.5433974000708193,
2.6392893265297914,
2.793130516296318
],
[
1.1827117610495337,
1.2273027121960454,
6.149286109432465
],
[
3.342047911556195,
3.468050797518248,
6.9455627980299806
],
... | [
[
3.8692403023877593,
0,
-0.7441832971076638
],
[
-0.14313114126740625,
3.8665920387258366,
-0.7441832971635537
],
[
0,
0,
10.43078322
]
] | [
56,
65,
65,
25,
25,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.979989 | 0 | 0.048235 | 139 | 139 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-998602 | mp-998602 | RbOsO3 | # generated using pymatgen
data_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02025551
_cell_length_b 7.02025551
_cell_length_c 7.02025550
_cell_angle_alpha 46.38872608
_cell_angle_beta 46.38872608
_cell_angle_gamma 46.38872566
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbOsO3
_chemical_formula_sum 'Rb2 Os2 O6'
_cell_volume 165.57652474
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86429600 0.86429600 0.86429600 1
Rb Rb1 1 0.13570400 0.13570400 0.13570400 1
Os Os2 1 0.66582500 0.66582500 0.66582500 1
Os Os3 1 0.33417500 0.33417500 0.33417500 1
O O4 1 0.64811500 0.05514100 0.46822800 1
O O5 1 0.46822800 0.64811500 0.05514100 1
O O6 1 0.05514100 0.46822800 0.64811500 1
O O7 1 0.35188500 0.94485900 0.53177200 1
O O8 1 0.94485900 0.53177200 0.35188500 1
O O9 1 0.53177200 0.35188500 0.94485900 1
| # generated using pymatgen
data_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52987602
_cell_length_b 5.52987602
_cell_length_c 18.75679343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbOsO3
_chemical_formula_sum 'Rb6 Os6 O18'
_cell_volume 496.72957229
_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
Rb Rb0 1 0.00000000 0.00000000 0.13570400 1.0
Rb Rb1 1 0.66666667 0.33333333 0.19762933 1.0
Rb Rb2 1 0.66666667 0.33333333 0.46903733 1.0
Rb Rb3 1 0.33333333 0.66666667 0.53096267 1.0
Rb Rb4 1 0.33333333 0.66666667 0.80237067 1.0
Rb Rb5 1 0.00000000 0.00000000 0.86429600 1.0
Os Os6 1 0.33333333 0.66666667 0.00084167 1.0
Os Os7 1 0.33333333 0.66666667 0.33249167 1.0
Os Os8 1 0.00000000 0.00000000 0.33417500 1.0
Os Os9 1 0.00000000 0.00000000 0.66582500 1.0
Os Os10 1 0.66666667 0.33333333 0.66750833 1.0
Os Os11 1 0.66666667 0.33333333 0.99915833 1.0
O O12 1 0.66868700 0.74440000 0.27617200 1.0
O O13 1 0.07571300 0.33131300 0.27617200 1.0
O O14 1 0.25560000 0.92428700 0.27617200 1.0
O O15 1 0.99797967 0.58893333 0.05716133 1.0
O O16 1 0.41106667 0.40904633 0.05716133 1.0
O O17 1 0.59095367 0.00202033 0.05716133 1.0
O O18 1 0.33535367 0.07773333 0.60950533 1.0
O O19 1 0.74237967 0.66464633 0.60950533 1.0
O O20 1 0.92226667 0.25762033 0.60950533 1.0
O O21 1 0.66464633 0.92226667 0.39049467 1.0
O O22 1 0.07773333 0.74237967 0.39049467 1.0
O O23 1 0.25762033 0.33535367 0.39049467 1.0
O O24 1 0.00202033 0.41106667 0.94283867 1.0
O O25 1 0.40904633 0.99797967 0.94283867 1.0
O O26 1 0.58893333 0.59095367 0.94283867 1.0
O O27 1 0.33131300 0.25560000 0.72382800 1.0
O O28 1 0.74440000 0.07571300 0.72382800 1.0
O O29 1 0.92428700 0.66868700 0.72382800 1.0
| [
[
6.186431808291375,
4.010469112237104,
6.622816950709315
],
[
0.9713379931324139,
0.6296878620368761,
4.753338256790563
],
[
4.765822078032995,
3.0895325173959733,
2.9179930678836046
],
[
2.391947723390795,
1.550624456878007,
8.458162139616272
],
[
... | [
[
5.08291879277843,
0,
2.177949853749937
],
[
2.0748510086453598,
4.64015697427398,
2.177949853749937
],
[
0,
0,
7.0202555
]
] | [
37,
37,
76,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.610805 | 0 | 0 | 148 | 148 | [
"O",
"Os",
"Rb"
] |
mp-1245417 | mp-1245417 | Sr3InN3 | # generated using pymatgen
data_Sr3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84892800
_cell_length_b 7.84895154
_cell_length_c 5.48095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99972159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3InN3
_chemical_formula_sum 'Sr6 In2 N6'
_cell_volume 292.42223803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93048800 0.65129200 0.25000000 1
Sr Sr1 1 0.72081300 0.06951500 0.25000000 1
Sr Sr2 1 0.34870100 0.27918900 0.25000000 1
Sr Sr3 1 0.06951200 0.34870800 0.75000000 1
Sr Sr4 1 0.27918700 0.93048500 0.75000000 1
Sr Sr5 1 0.65129900 0.72081100 0.75000000 1
In In6 1 0.66666200 0.33332900 0.75000000 1
In In7 1 0.33333800 0.66667100 0.25000000 1
N N8 1 0.92305500 0.61970800 0.75000000 1
N N9 1 0.69665500 0.07694100 0.75000000 1
N N10 1 0.38028200 0.30334300 0.75000000 1
N N11 1 0.07694500 0.38029200 0.25000000 1
N N12 1 0.30334500 0.92305900 0.25000000 1
N N13 1 0.61971800 0.69665700 0.25000000 1
| # generated using pymatgen
data_Sr3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84893977
_cell_length_b 7.84893977
_cell_length_c 5.48095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3InN3
_chemical_formula_sum 'Sr6 In2 N6'
_cell_volume 292.42141751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93048800 0.65129200 0.25000000 1.0
Sr Sr1 1 0.72080400 0.06951200 0.25000000 1.0
Sr Sr2 1 0.34870800 0.27919600 0.25000000 1.0
Sr Sr3 1 0.06951200 0.34870800 0.75000000 1.0
Sr Sr4 1 0.27919600 0.93048800 0.75000000 1.0
Sr Sr5 1 0.65129200 0.72080400 0.75000000 1.0
In In6 1 0.66666667 0.33333333 0.75000000 1.0
In In7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.92305500 0.61970800 0.75000000 1.0
N N9 1 0.69665300 0.07694500 0.75000000 1.0
N N10 1 0.38029200 0.30334700 0.75000000 1.0
N N11 1 0.07694500 0.38029200 0.25000000 1.0
N N12 1 0.30334700 0.92305500 0.25000000 1.0
N N13 1 0.61970800 0.69665300 0.25000000 1.0
| [
[
4.110719250000001,
0.47250018132889665,
5.384754392001642
],
[
4.110719250000002,
1.897742952650918,
1.6412699756261906
],
[
4.1107192500000025,
4.427133381277032,
4.747318898068341
],
[
1.3702397500000025,
6.324889928708169,
-1.4603234216373664
],
[... | [
[
5.480959,
0,
3.3561194478039393e-16
],
[
2.6024275009683524e-15,
6.797390110037066,
-3.9245205696357255
],
[
0,
0,
7.84895154
]
] | [
38,
38,
38,
38,
38,
38,
49,
49,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.582653 | 0.3496 | 0.072772 | 176 | 176 | [
"In",
"N",
"Sr"
] |
mp-1091398 | mp-1091398 | YSiAg | # generated using pymatgen
data_YSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08022910
_cell_length_b 7.08022910
_cell_length_c 4.21604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999155
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAg
_chemical_formula_sum 'Y3 Si3 Ag3'
_cell_volume 183.03330221
_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 0.41706400 0.50000000 1
Y Y1 1 0.58293600 0.58293600 0.50000000 1
Y Y2 1 0.41706400 0.00000000 0.50000000 1
Si Si3 1 0.33333300 0.66666700 0.00000000 1
Si Si4 1 0.66666700 0.33333300 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.00000000 0.74860500 0.00000000 1
Ag Ag7 1 0.25139500 0.25139500 0.00000000 1
Ag Ag8 1 0.74860500 0.00000000 0.00000000 1
| # generated using pymatgen
data_YSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08022910
_cell_length_b 7.08022910
_cell_length_c 4.21604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAg
_chemical_formula_sum 'Y3 Si3 Ag3'
_cell_volume 183.03328686
_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 0.41706400 0.50000000 1.0
Y Y1 1 0.58293600 0.58293600 0.50000000 1.0
Y Y2 1 0.41706400 0.00000000 0.50000000 1.0
Si Si3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.66666667 0.33333333 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.74860500 0.00000000 1.0
Ag Ag7 1 0.25139500 0.25139500 0.00000000 1.0
Ag Ag8 1 0.74860500 0.00000000 0.00000000 1.0
| [
[
2.1080205,
3.939798291404022e-16,
2.952908669362399
],
[
2.1080205000000007,
2.557294140471074,
5.603774388168254
],
[
2.108020500000001,
3.574364646839924,
2.063659688170375
],
[
4.2160410000000015,
4.0877725248740004,
-6.028659826965972e-7
],
[
... | [
[
4.216041,
0,
2.5815805578620027e-16
],
[
2.347547690559927e-15,
6.131658787310999,
-3.540115454298973
],
[
0,
0,
7.0802290999999995
]
] | [
39,
39,
39,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | -0.587501 | 0 | 0 | 189 | 189 | [
"Ag",
"Si",
"Y"
] |
mp-1220751 | mp-1220751 | Nb10(AlSi)3 | # generated using pymatgen
data_Nb10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15899600
_cell_length_b 7.66646701
_cell_length_c 7.68518247
_cell_angle_alpha 96.48441904
_cell_angle_beta 109.61180385
_cell_angle_gamma 70.33835011
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(AlSi)3
_chemical_formula_sum 'Nb10 Al3 Si3'
_cell_volume 269.63165319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.42241300 0.85336000 0.69818500 1
Nb Nb1 1 0.58173800 0.14108500 0.30456100 1
Nb Nb2 1 0.92384700 0.29973500 0.14742900 1
Nb Nb3 1 0.07299400 0.70060300 0.84659100 1
Nb Nb4 1 0.72358200 0.70026500 0.14742900 1
Nb Nb5 1 0.27359700 0.29939700 0.84659100 1
Nb Nb6 1 0.77577200 0.14664000 0.69818500 1
Nb Nb7 1 0.22282300 0.85891500 0.30456100 1
Nb Nb8 1 0.25062600 0.50000000 0.50372500 1
Nb Nb9 1 0.75309900 0.50000000 0.50372500 1
Al Al10 1 0.25010100 0.00000000 0.00020300 1
Al Al11 1 0.75010100 0.00000000 0.00020300 1
Al Al12 1 0.33490200 0.50000000 0.16980500 1
Si Si13 1 0.66533400 0.50000000 0.83066700 1
Si Si14 1 0.83610600 0.82685800 0.49907000 1
Si Si15 1 0.16296400 0.17314200 0.49907000 1
| # generated using pymatgen
data_Nb10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15899600
_cell_length_b 14.43896208
_cell_length_c 14.47870432
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10(AlSi)3
_chemical_formula_sum 'Nb40 Al12 Si12'
_cell_volume 1078.52661316
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.67668000 0.59909200 1.0
Nb Nb1 1 0.00000000 0.32054250 0.40228000 1.0
Nb Nb2 1 0.50000000 0.39986750 0.32371400 1.0
Nb Nb3 1 0.50000000 0.60030150 0.67329500 1.0
Nb Nb4 1 0.50000000 0.60013250 0.32371400 1.0
Nb Nb5 1 0.50000000 0.39969850 0.67329500 1.0
Nb Nb6 1 0.00000000 0.32332000 0.59909200 1.0
Nb Nb7 1 0.00000000 0.67945750 0.40228000 1.0
Nb Nb8 1 0.74876400 0.50000000 0.50186200 1.0
Nb Nb9 1 0.25123600 0.50000000 0.50186200 1.0
Nb Nb10 1 0.00000000 0.17668000 0.09909200 1.0
Nb Nb11 1 0.00000000 0.82054250 0.90228000 1.0
Nb Nb12 1 0.50000000 0.89986750 0.82371400 1.0
Nb Nb13 1 0.50000000 0.10030150 0.17329500 1.0
Nb Nb14 1 0.50000000 0.10013250 0.82371400 1.0
Nb Nb15 1 0.50000000 0.89969850 0.17329500 1.0
Nb Nb16 1 0.00000000 0.82332000 0.09909200 1.0
Nb Nb17 1 0.00000000 0.17945750 0.90228000 1.0
Nb Nb18 1 0.74876400 0.00000000 0.00186200 1.0
Nb Nb19 1 0.25123600 0.00000000 0.00186200 1.0
Nb Nb20 1 0.50000000 0.67668000 0.09909200 1.0
Nb Nb21 1 0.50000000 0.32054250 0.90228000 1.0
Nb Nb22 1 0.00000000 0.39986750 0.82371400 1.0
Nb Nb23 1 0.00000000 0.60030150 0.17329500 1.0
Nb Nb24 1 0.00000000 0.60013250 0.82371400 1.0
Nb Nb25 1 0.00000000 0.39969850 0.17329500 1.0
Nb Nb26 1 0.50000000 0.32332000 0.09909200 1.0
Nb Nb27 1 0.50000000 0.67945750 0.90228000 1.0
Nb Nb28 1 0.24876400 0.50000000 0.00186200 1.0
Nb Nb29 1 0.75123600 0.50000000 0.00186200 1.0
Nb Nb30 1 0.50000000 0.17668000 0.59909200 1.0
Nb Nb31 1 0.50000000 0.82054250 0.40228000 1.0
Nb Nb32 1 0.00000000 0.89986750 0.32371400 1.0
Nb Nb33 1 0.00000000 0.10030150 0.67329500 1.0
Nb Nb34 1 0.00000000 0.10013250 0.32371400 1.0
Nb Nb35 1 0.00000000 0.89969850 0.67329500 1.0
Nb Nb36 1 0.50000000 0.82332000 0.59909200 1.0
Nb Nb37 1 0.50000000 0.17945750 0.40228000 1.0
Nb Nb38 1 0.24876400 0.00000000 0.50186200 1.0
Nb Nb39 1 0.75123600 0.00000000 0.50186200 1.0
Al Al40 1 0.25000000 0.75000000 0.25010100 1.0
Al Al41 1 0.75000000 0.75000000 0.25010100 1.0
Al Al42 1 0.00000000 0.50000000 0.33490200 1.0
Al Al43 1 0.25000000 0.25000000 0.75010100 1.0
Al Al44 1 0.75000000 0.25000000 0.75010100 1.0
Al Al45 1 0.00000000 0.00000000 0.83490200 1.0
Al Al46 1 0.75000000 0.75000000 0.75010100 1.0
Al Al47 1 0.25000000 0.75000000 0.75010100 1.0
Al Al48 1 0.50000000 0.50000000 0.83490200 1.0
Al Al49 1 0.75000000 0.25000000 0.25010100 1.0
Al Al50 1 0.25000000 0.25000000 0.25010100 1.0
Al Al51 1 0.50000000 0.00000000 0.33490200 1.0
Si Si52 1 0.00000000 0.50000000 0.66533300 1.0
Si Si53 1 0.50000000 0.66342900 0.49953450 1.0
Si Si54 1 0.50000000 0.33657100 0.49953450 1.0
Si Si55 1 0.00000000 0.00000000 0.16533300 1.0
Si Si56 1 0.50000000 0.16342900 0.99953450 1.0
Si Si57 1 0.50000000 0.83657100 0.99953450 1.0
Si Si58 1 0.50000000 0.50000000 0.16533300 1.0
Si Si59 1 0.00000000 0.66342900 0.99953450 1.0
Si Si60 1 0.00000000 0.33657100 0.99953450 1.0
Si Si61 1 0.50000000 0.00000000 0.66533300 1.0
Si Si62 1 0.00000000 0.16342900 0.49953450 1.0
Si Si63 1 0.00000000 0.83657100 0.49953450 1.0
| [
[
5.59308371785344,
6.160816340147992,
7.358585109506753
],
[
1.689817321489442,
1.0185604825041945,
2.942716039196049
],
[
4.501482610398906,
2.163931149472976,
2.7369696631943423
],
[
2.802618931259446,
5.05799007494692,
7.504824664377309
],
[
4.... | [
[
4.859713997922482,
0,
1.731594521362404
],
[
2.42985699888211,
7.219481039828434,
0.865797260309671
],
[
0,
0,
7.685182469448128
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
13,
14,
14,
14
] | [
1,
1,
1
] | -0.427792 | 0 | 0.051849 | 42 | 42 | [
"Al",
"Nb",
"Si"
] |
mp-1019363 | mp-1019363 | ThTeAs | # generated using pymatgen
data_ThTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32151400
_cell_length_b 4.32151400
_cell_length_c 8.90863600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTeAs
_chemical_formula_sum 'Th2 Te2 As2'
_cell_volume 166.37308242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.75873900 1
Th Th1 1 0.50000000 0.00000000 0.24126100 1
Te Te2 1 0.00000000 0.50000000 0.37191900 1
Te Te3 1 0.50000000 0.00000000 0.62808100 1
As As4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ThTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32151400
_cell_length_b 4.32151400
_cell_length_c 8.90863600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTeAs
_chemical_formula_sum 'Th2 Te2 As2'
_cell_volume 166.37308242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.75873900 1.0
Th Th1 1 0.50000000 0.00000000 0.24126100 1.0
Te Te2 1 0.00000000 0.50000000 0.37191900 1.0
Te Te3 1 0.50000000 0.00000000 0.62808100 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.3230820718926187e-16,
2.160757,
6.759329570004001
],
[
2.160757,
0,
2.149306429996
],
[
-1.3230820718926187e-16,
2.160757,
3.313290992484
],
[
2.160757,
0,
5.595345007516
],
[
0,
0,
0
],
[
2.160757,
2.160757,
2.64616414... | [
[
4.321514,
0,
2.6461641437852375e-16
],
[
-2.6461641437852375e-16,
4.321514,
2.6461641437852375e-16
],
[
0,
0,
8.908636
]
] | [
90,
90,
52,
52,
33,
33
] | [
1,
1,
1
] | -1.308728 | 0 | 0 | 129 | 129 | [
"As",
"Te",
"Th"
] |
mp-1215789 | mp-1215789 | YbAgPb | # generated using pymatgen
data_YbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83202095
_cell_length_b 4.83202095
_cell_length_c 8.18244354
_cell_angle_alpha 89.91340314
_cell_angle_beta 90.08659686
_cell_angle_gamma 119.91198208
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgPb
_chemical_formula_sum 'Yb2 Ag2 Pb2'
_cell_volume 165.59800826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00020200 0.99979800 0.71247900 1
Yb Yb1 1 0.99979800 0.00020200 0.28752100 1
Ag Ag2 1 0.66699500 0.33300500 0.51339800 1
Ag Ag3 1 0.33300500 0.66699500 0.48660200 1
Pb Pb4 1 0.33337000 0.66663000 0.08550500 1
Pb Pb5 1 0.66663000 0.33337000 0.91449500 1
| # generated using pymatgen
data_YbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83202095
_cell_length_b 4.83202095
_cell_length_c 8.18244354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgPb
_chemical_formula_sum 'Yb2 Ag2 Pb2'
_cell_volume 165.45171230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71247900 1.0
Yb Yb1 1 0.00000000 0.00000000 0.28752100 1.0
Ag Ag2 1 0.66666667 0.33333333 0.51339800 1.0
Ag Ag3 1 0.33333333 0.66666667 0.48660200 1.0
Pb Pb4 1 0.33333333 0.66666667 0.08550500 1.0
Pb Pb5 1 0.66666667 0.33333333 0.91449500 1.0
| [
[
0.0014628004321381326,
0.0008460482829157066,
5.829816240477088
],
[
7.240123497280657,
4.187511787933657,
2.3380210689777705
],
[
4.8301018526429464,
2.793613734967273,
4.191107865806464
],
[
2.4114844450698496,
1.3947441012492998,
3.9767294436483955
... | [
[
4.832015431033536,
0,
-0.007303115272569819
],
[
2.40957086667926,
4.188357836216573,
-0.007303115272569819
],
[
0,
0,
8.18244354
]
] | [
70,
70,
47,
47,
82,
82
] | [
1,
1,
1
] | -0.323071 | 0 | 0.075514 | 164 | 164 | [
"Ag",
"Pb",
"Yb"
] |
mp-3799 | mp-3799 | GdSF | # generated using pymatgen
data_GdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935200
_cell_length_b 3.84935200
_cell_length_c 6.91948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSF
_chemical_formula_sum 'Gd2 S2 F2'
_cell_volume 102.52958831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.76951400 1
Gd Gd1 1 0.50000000 0.00000000 0.23048600 1
S S2 1 0.50000000 0.00000000 0.64421700 1
S S3 1 0.00000000 0.50000000 0.35578300 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_GdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935200
_cell_length_b 3.84935200
_cell_length_c 6.91948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSF
_chemical_formula_sum 'Gd2 S2 F2'
_cell_volume 102.52958831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.76951400 1.0
Gd Gd1 1 0.50000000 0.00000000 0.23048600 1.0
S S2 1 0.50000000 0.00000000 0.64421700 1.0
S S3 1 0.00000000 0.50000000 0.35578300 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.1785241513978656e-16,
1.924676,
5.324642888832001
],
[
1.924676,
0,
1.5948451111680002
],
[
1.924676,
0,
4.457651800896
],
[
-1.1785241513978656e-16,
1.924676,
2.4618361991040003
],
[
1.9246759999999998,
1.924676,
2.3570483027957313e-1... | [
[
3.849352,
0,
2.3570483027957313e-16
],
[
-2.3570483027957313e-16,
3.849352,
2.3570483027957313e-16
],
[
0,
0,
6.919488
]
] | [
64,
64,
16,
16,
9,
9
] | [
1,
1,
1
] | -3.294753 | 0 | 0 | 129 | 129 | [
"Gd",
"S",
"F"
] |
mp-1183593 | mp-1183593 | CaTmPd2 | # generated using pymatgen
data_CaTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93295792
_cell_length_b 4.93295792
_cell_length_c 4.93295792
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTmPd2
_chemical_formula_sum 'Ca1 Tm1 Pd2'
_cell_volume 84.88036449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97625599
_cell_length_b 6.97625599
_cell_length_c 6.97625599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTmPd2
_chemical_formula_sum 'Ca4 Tm4 Pd8'
_cell_volume 339.52145693
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.8480445830130963,
2.0138716377701735,
4.932957919999998
],
[
0,
0,
0
],
[
4.272066874519644,
3.0208074566552603,
7.399436879999998
],
[
1.4240222915065477,
1.0069358188850859,
2.466478959999999
]
] | [
[
4.272066874519645,
0,
2.4664789599999994
],
[
1.4240222915065472,
4.027743275540347,
2.466478959999999
],
[
0,
0,
4.932957919999999
]
] | [
20,
69,
46,
46
] | [
1,
1,
1
] | -0.80333 | 0 | 0.036068 | 225 | 225 | [
"Ca",
"Pd",
"Tm"
] |
mp-1078366 | mp-1078366 | Bi2S2O | # generated using pymatgen
data_Bi2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873300
_cell_length_b 3.97873300
_cell_length_c 14.23267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2S2O
_chemical_formula_sum 'Bi4 S4 O2'
_cell_volume 225.30776267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.86631800 1
Bi Bi1 1 0.50000000 0.00000000 0.13368200 1
Bi Bi2 1 0.50000000 0.00000000 0.58951000 1
Bi Bi3 1 0.00000000 0.50000000 0.41049000 1
S S4 1 0.50000000 0.00000000 0.89426700 1
S S5 1 0.00000000 0.50000000 0.10573300 1
S S6 1 0.00000000 0.50000000 0.68791500 1
S S7 1 0.50000000 0.00000000 0.31208500 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Bi2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873300
_cell_length_b 3.97873300
_cell_length_c 14.23267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2S2O
_chemical_formula_sum 'Bi4 S4 O2'
_cell_volume 225.30776267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.50000000 0.86631800 1.0
Bi Bi1 1 0.50000000 0.00000000 0.13368200 1.0
Bi Bi2 1 0.50000000 0.00000000 0.58951000 1.0
Bi Bi3 1 0.00000000 0.50000000 0.41049000 1.0
S S4 1 0.50000000 0.00000000 0.89426700 1.0
S S5 1 0.00000000 0.50000000 0.10573300 1.0
S S6 1 0.00000000 0.50000000 0.68791500 1.0
S S7 1 0.50000000 0.00000000 0.31208500 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.2181356582779866e-16,
1.9893665,
12.330023406968
],
[
1.9893665,
0,
1.902652593032
],
[
1.9893665,
0,
8.39030482876
],
[
-1.2181356582779866e-16,
1.9893665,
5.84237117124
],
[
1.9893665,
0,
12.727812468492
],
[
-1.2181356582779... | [
[
3.978733,
0,
2.436271316555973e-16
],
[
-2.436271316555973e-16,
3.978733,
2.436271316555973e-16
],
[
0,
0,
14.232676
]
] | [
83,
83,
83,
83,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -1.001269 | 1.1661 | 0 | 129 | 129 | [
"Bi",
"O",
"S"
] |
mp-1106187 | mp-1106187 | Er7FeI12 | # generated using pymatgen
data_Er7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67321821
_cell_length_b 9.67321821
_cell_length_c 9.67321828
_cell_angle_alpha 106.88721579
_cell_angle_beta 106.88721579
_cell_angle_gamma 106.88721672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7FeI12
_chemical_formula_sum 'Er7 Fe1 I12'
_cell_volume 756.11157422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90880300 0.97762000 0.71250900 1
Er Er1 1 0.71250900 0.90880300 0.97762000 1
Er Er2 1 0.97762000 0.71250900 0.90880300 1
Er Er3 1 0.09119700 0.02238000 0.28749100 1
Er Er4 1 0.28749100 0.09119700 0.02238000 1
Er Er5 1 0.02238000 0.28749100 0.09119700 1
Er Er6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.83988300 0.61200500 0.53477200 1
I I9 1 0.53477200 0.83988300 0.61200500 1
I I10 1 0.61200500 0.53477200 0.83988300 1
I I11 1 0.16011700 0.38799500 0.46522800 1
I I12 1 0.46522800 0.16011700 0.38799500 1
I I13 1 0.38799500 0.46522800 0.16011700 1
I I14 1 0.92863900 0.32228200 0.77406300 1
I I15 1 0.77406300 0.92863900 0.32228200 1
I I16 1 0.32228200 0.77406300 0.92863900 1
I I17 1 0.07136100 0.67771800 0.22593700 1
I I18 1 0.22593700 0.07136100 0.67771800 1
I I19 1 0.67771800 0.22593700 0.07136100 1
| # generated using pymatgen
data_Er7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.54043199
_cell_length_b 15.54043199
_cell_length_c 10.84551891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7FeI12
_chemical_formula_sum 'Er21 Fe3 I36'
_cell_volume 2268.33472619
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.04249233 0.15380167 0.86631067 1.0
Er Er1 1 0.84619833 0.88869067 0.86631067 1.0
Er Er2 1 0.11130933 0.95750767 0.86631067 1.0
Er Er3 1 0.95750767 0.84619833 0.13368933 1.0
Er Er4 1 0.15380167 0.11130933 0.13368933 1.0
Er Er5 1 0.88869067 0.04249233 0.13368933 1.0
Er Er6 1 0.00000000 0.00000000 0.50000000 1.0
Er Er7 1 0.70915900 0.48713500 0.19964400 1.0
Er Er8 1 0.51286500 0.22202400 0.19964400 1.0
Er Er9 1 0.77797600 0.29084100 0.19964400 1.0
Er Er10 1 0.62417433 0.17953167 0.46702267 1.0
Er Er11 1 0.82046833 0.44464267 0.46702267 1.0
Er Er12 1 0.55535733 0.37582567 0.46702267 1.0
Er Er13 1 0.66666667 0.33333333 0.83333333 1.0
Er Er14 1 0.37582567 0.82046833 0.53297733 1.0
Er Er15 1 0.17953167 0.55535733 0.53297733 1.0
Er Er16 1 0.44464267 0.62417433 0.53297733 1.0
Er Er17 1 0.29084100 0.51286500 0.80035600 1.0
Er Er18 1 0.48713500 0.77797600 0.80035600 1.0
Er Er19 1 0.22202400 0.70915900 0.80035600 1.0
Er Er20 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe21 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe22 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe23 1 0.33333333 0.66666667 0.66666667 1.0
I I24 1 0.17766300 0.12744800 0.66222000 1.0
I I25 1 0.87255200 0.05021500 0.66222000 1.0
I I26 1 0.94978500 0.82233700 0.66222000 1.0
I I27 1 0.82233700 0.87255200 0.33778000 1.0
I I28 1 0.12744800 0.94978500 0.33778000 1.0
I I29 1 0.05021500 0.17766300 0.33778000 1.0
I I30 1 0.25364433 0.90093167 0.67499467 1.0
I I31 1 0.09906833 0.35271267 0.67499467 1.0
I I32 1 0.64728733 0.74635567 0.67499467 1.0
I I33 1 0.74635567 0.09906833 0.32500533 1.0
I I34 1 0.90093167 0.64728733 0.32500533 1.0
I I35 1 0.35271267 0.25364433 0.32500533 1.0
I I36 1 0.84432967 0.46078133 0.99555333 1.0
I I37 1 0.53921867 0.38354833 0.99555333 1.0
I I38 1 0.61645167 0.15567033 0.99555333 1.0
I I39 1 0.48900367 0.20588533 0.67111333 1.0
I I40 1 0.79411467 0.28311833 0.67111333 1.0
I I41 1 0.71688167 0.51099633 0.67111333 1.0
I I42 1 0.92031100 0.23426500 0.00832800 1.0
I I43 1 0.76573500 0.68604600 0.00832800 1.0
I I44 1 0.31395400 0.07968900 0.00832800 1.0
I I45 1 0.41302233 0.43240167 0.65833867 1.0
I I46 1 0.56759833 0.98062067 0.65833867 1.0
I I47 1 0.01937933 0.58697767 0.65833867 1.0
I I48 1 0.51099633 0.79411467 0.32888667 1.0
I I49 1 0.20588533 0.71688167 0.32888667 1.0
I I50 1 0.28311833 0.48900367 0.32888667 1.0
I I51 1 0.15567033 0.53921867 0.00444667 1.0
I I52 1 0.46078133 0.61645167 0.00444667 1.0
I I53 1 0.38354833 0.84432967 0.00444667 1.0
I I54 1 0.58697767 0.56759833 0.34166133 1.0
I I55 1 0.43240167 0.01937933 0.34166133 1.0
I I56 1 0.98062067 0.41302233 0.34166133 1.0
I I57 1 0.07968900 0.76573500 0.99167200 1.0
I I58 1 0.23426500 0.31395400 0.99167200 1.0
I I59 1 0.68604600 0.92031100 0.99167200 1.0
| [
[
-0.13845220240139264,
0.7701364947068686,
2.4618163080079816
],
[
-0.24535872167975872,
2.4277916049845114,
-0.8476117127850863
],
[
2.5762315705888037,
0.18899365934778217,
0.011443204238034325
],
[
5.604908380674534,
7.674620401976892,
1.59148088713332... | [
[
9.256093792106137,
0,
-2.8099605424293475
],
[
-3.7896376138329955,
8.44475689668376,
-2.8099605424293475
],
[
0,
0,
9.67321828
]
] | [
68,
68,
68,
68,
68,
68,
68,
26,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.389139 | 0 | 0 | 148 | 148 | [
"Er",
"Fe",
"I"
] |
mp-1228155 | mp-1228155 | Ba4CoNi3S8 | # generated using pymatgen
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03821788
_cell_length_b 10.03821788
_cell_length_c 4.43918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.71092735
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4CoNi3S8
_chemical_formula_sum 'Ba4 Co1 Ni3 S8'
_cell_volume 353.87675604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97500000 0.02500000 0.00000000 1
Ba Ba1 1 0.47347300 0.52652700 0.00000000 1
Ba Ba2 1 0.02793800 0.47655300 0.50000000 1
Ba Ba3 1 0.52344700 0.97206200 0.50000000 1
Co Co4 1 0.66812500 0.33187500 0.00000000 1
Ni Ni5 1 0.16829300 0.83170700 0.00000000 1
Ni Ni6 1 0.33329400 0.16852900 0.50000000 1
Ni Ni7 1 0.83147100 0.66670600 0.50000000 1
S S8 1 0.86801800 0.61916300 0.00000000 1
S S9 1 0.38083700 0.13198200 0.00000000 1
S S10 1 0.12587700 0.87412300 0.50000000 1
S S11 1 0.62664300 0.37335700 0.50000000 1
S S12 1 0.29661100 0.70338900 0.00000000 1
S S13 1 0.79430800 0.20569200 0.00000000 1
S S14 1 0.70370000 0.79703600 0.50000000 1
S S15 1 0.20296400 0.29630000 0.50000000 1
| # generated using pymatgen
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84642200
_cell_length_b 18.02232201
_cell_length_c 4.43918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4CoNi3S8
_chemical_formula_sum 'Ba8 Co2 Ni6 S16'
_cell_volume 707.75351265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02500000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.02652700 0.00000000 1.0
Ba Ba2 1 0.74775450 0.22430750 0.50000000 1.0
Ba Ba3 1 0.25224550 0.22430750 0.50000000 1.0
Ba Ba4 1 0.50000000 0.52500000 0.00000000 1.0
Ba Ba5 1 0.00000000 0.52652700 0.00000000 1.0
Ba Ba6 1 0.24775450 0.72430750 0.50000000 1.0
Ba Ba7 1 0.75224550 0.72430750 0.50000000 1.0
Co Co8 1 0.00000000 0.33187500 0.00000000 1.0
Co Co9 1 0.50000000 0.83187500 0.00000000 1.0
Ni Ni10 1 0.50000000 0.33170700 0.00000000 1.0
Ni Ni11 1 0.24908850 0.41761750 0.50000000 1.0
Ni Ni12 1 0.75091150 0.41761750 0.50000000 1.0
Ni Ni13 1 0.00000000 0.83170700 0.00000000 1.0
Ni Ni14 1 0.74908850 0.91761750 0.50000000 1.0
Ni Ni15 1 0.25091150 0.91761750 0.50000000 1.0
S S16 1 0.75640950 0.37557250 0.00000000 1.0
S S17 1 0.24359050 0.37557250 0.00000000 1.0
S S18 1 0.50000000 0.37412300 0.50000000 1.0
S S19 1 0.00000000 0.37335700 0.50000000 1.0
S S20 1 0.50000000 0.20338900 0.00000000 1.0
S S21 1 0.00000000 0.20569200 0.00000000 1.0
S S22 1 0.24963200 0.04666800 0.50000000 1.0
S S23 1 0.75036800 0.04666800 0.50000000 1.0
S S24 1 0.25640950 0.87557250 0.00000000 1.0
S S25 1 0.74359050 0.87557250 0.00000000 1.0
S S26 1 0.00000000 0.87412300 0.50000000 1.0
S S27 1 0.50000000 0.87335700 0.50000000 1.0
S S28 1 0.00000000 0.70338900 0.00000000 1.0
S S29 1 0.50000000 0.70569200 0.00000000 1.0
S S30 1 0.74963200 0.54666800 0.50000000 1.0
S S31 1 0.25036800 0.54666800 0.50000000 1.0
| [
[
4.439189,
0.19853258300899704,
0.40445935529794913
],
[
1.6008434934797855e-15,
4.181310613359142,
-1.5198670413214683
],
[
2.219594500000003,
7.719439188195694,
0.7141376096844848
],
[
2.2195945000000012,
3.784451921227476,
2.645662189313064
],
[
... | [
[
4.439189,
0,
2.71821929983007e-16
],
[
3.0403825321014602e-15,
7.94130332035991,
-3.8980615480820315
],
[
0,
0,
10.03821788
]
] | [
56,
56,
56,
56,
27,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.428878 | 0 | 0.06937 | 38 | 38 | [
"Ba",
"Co",
"Ni",
"S"
] |
mp-2836 | mp-2836 | Dy5Si3 | # generated using pymatgen
data_Dy5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44556402
_cell_length_b 8.44556402
_cell_length_c 6.36929300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000018
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Si3
_chemical_formula_sum 'Dy10 Si6'
_cell_volume 393.44060180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75695100 0.75000000 1
Dy Dy1 1 0.00000000 0.24304900 0.25000000 1
Dy Dy2 1 0.75695100 0.75695100 0.25000000 1
Dy Dy3 1 0.75695100 0.00000000 0.75000000 1
Dy Dy4 1 0.24304900 0.24304900 0.75000000 1
Dy Dy5 1 0.24304900 0.00000000 0.25000000 1
Dy Dy6 1 0.66666700 0.33333300 0.00000000 1
Dy Dy7 1 0.33333300 0.66666700 0.50000000 1
Dy Dy8 1 0.33333300 0.66666700 0.00000000 1
Dy Dy9 1 0.66666700 0.33333300 0.50000000 1
Si Si10 1 0.39455900 0.00000000 0.75000000 1
Si Si11 1 0.39455900 0.39455900 0.25000000 1
Si Si12 1 0.00000000 0.60544100 0.25000000 1
Si Si13 1 0.00000000 0.39455900 0.75000000 1
Si Si14 1 0.60544100 0.60544100 0.75000000 1
Si Si15 1 0.60544100 0.00000000 0.25000000 1
| # generated using pymatgen
data_Dy5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44556402
_cell_length_b 8.44556402
_cell_length_c 6.36929300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Si3
_chemical_formula_sum 'Dy10 Si6'
_cell_volume 393.44060223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75695100 0.75000000 1.0
Dy Dy1 1 0.00000000 0.24304900 0.25000000 1.0
Dy Dy2 1 0.75695100 0.75695100 0.25000000 1.0
Dy Dy3 1 0.75695100 0.00000000 0.75000000 1.0
Dy Dy4 1 0.24304900 0.24304900 0.75000000 1.0
Dy Dy5 1 0.24304900 0.00000000 0.25000000 1.0
Dy Dy6 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy7 1 0.33333333 0.66666667 0.50000000 1.0
Dy Dy8 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy9 1 0.66666667 0.33333333 0.50000000 1.0
Si Si10 1 0.39455900 0.00000000 0.75000000 1.0
Si Si11 1 0.39455900 0.39455900 0.25000000 1.0
Si Si12 1 0.00000000 0.60544100 0.25000000 1.0
Si Si13 1 0.00000000 0.39455900 0.75000000 1.0
Si Si14 1 0.60544100 0.60544100 0.75000000 1.0
Si Si15 1 0.60544100 0.00000000 0.25000000 1.0
| [
[
1.59232325,
2.772646942464959e-16,
6.392878130503022
],
[
4.77696975,
5.847431063868341e-17,
2.0526858894969804
],
[
4.776969750000001,
1.7776781230698895,
7.419221080836252
],
[
1.5923232500000006,
1.7776781230698895,
1.0263429503332298
],
[
1.5... | [
[
6.369293,
0,
3.900067142640821e-16
],
[
2.8002430862717362e-15,
7.314072977341567,
-4.222781987022164
],
[
0,
0,
8.44556402
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.654942 | 0 | 0 | 193 | 193 | [
"Dy",
"Si"
] |
mp-569073 | mp-569073 | LiSn | # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22409300
_cell_length_b 5.18140100
_cell_length_c 7.80533987
_cell_angle_alpha 74.25250898
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn
_chemical_formula_sum 'Li3 Sn3'
_cell_volume 125.49675217
_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 0.50000000 0.26802600 0.66829900 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.73197400 0.33170100 1
Sn Sn3 1 0.00000000 0.24127300 0.33805400 1
Sn Sn4 1 0.00000000 0.75872700 0.66194600 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18140100
_cell_length_b 3.22409300
_cell_length_c 7.80533987
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.74749102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn
_chemical_formula_sum 'Li3 Sn3'
_cell_volume 125.49675217
_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 0.26802600 0.50000000 0.33170100 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.73197400 0.50000000 0.66829900 1.0
Sn Sn3 1 0.24127300 0.00000000 0.66194600 1.0
Sn Sn4 1 0.75872700 0.00000000 0.33805400 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6120464999999997,
3.650301714828886,
4.186981831806535
],
[
1.6120464999999997,
2.4934640539342148,
7.102228148836001
],
[
1.6120465,
1.3366263930395437,
2.2121345958654657
],
[
3.2240929999999994,
3.7837170024986895,
1.5716866706857842
],
[
-7... | [
[
3.224093,
0,
1.9741875863016935e-16
],
[
-3.0536127724395193e-16,
4.9869281078684295,
-1.4062234423279993
],
[
0,
0,
7.80533987
]
] | [
3,
3,
3,
50,
50,
50
] | [
1,
1,
1
] | -0.325867 | 0 | 0 | 10 | 10 | [
"Li",
"Sn"
] |
mp-997100 | mp-997100 | SrAgO2 | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46400825
_cell_length_b 5.46400825
_cell_length_c 5.46400825
_cell_angle_alpha 113.20857362
_cell_angle_beta 113.20857362
_cell_angle_gamma 102.23026812
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr2 Ag2 O4'
_cell_volume 124.09995145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23845000 0.26155000 0.50000000 1
O O5 1 0.73845000 0.23845000 0.97690000 1
O O6 1 0.76155000 0.73845000 0.50000000 1
O O7 1 0.26155000 0.76155000 0.02310000 1
| # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01498000
_cell_length_b 6.01498000
_cell_length_c 6.86014400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr4 Ag4 O8'
_cell_volume 248.19990330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.23845000 0.26155000 0.50000000 1.0
O O9 1 0.73845000 0.23845000 0.50000000 1.0
O O10 1 0.26155000 0.23845000 0.00000000 1.0
O O11 1 0.76155000 0.26155000 0.00000000 1.0
O O12 1 0.73845000 0.76155000 0.00000000 1.0
O O13 1 0.23845000 0.73845000 0.00000000 1.0
O O14 1 0.76155000 0.73845000 0.50000000 1.0
O O15 1 0.26155000 0.76155000 0.50000000 1.0
| [
[
1.8011315463983029,
1.130673784822127,
2.732004124892665
],
[
0.38155371443137,
3.392021354466382,
-0.5787507990433723
],
[
-1.419577831966932,
2.2613475696442547,
2.1532533260639624
],
[
0,
0,
0
],
[
0.348761466512934,
3.444258483325164,
... | [
[
5.021840924763537,
0,
-2.153253326278633
],
[
-2.8391556639338646,
4.522695139288509,
-1.157501597872075
],
[
0,
0,
5.46400825
]
] | [
38,
38,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.818731 | 0 | 0.010716 | 140 | 140 | [
"Sr",
"Ag",
"O"
] |
mp-13466 | mp-13466 | Sm(SiAu)2 | # generated using pymatgen
data_Sm(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98991819
_cell_length_b 5.98991819
_cell_length_c 5.98991819
_cell_angle_alpha 137.87832970
_cell_angle_beta 137.87832970
_cell_angle_gamma 61.08939341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiAu)2
_chemical_formula_sum 'Sm1 Si2 Au2'
_cell_volume 95.60934791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61274100 0.61274100 0.00000000 1
Si Si2 1 0.38725900 0.38725900 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Sm(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30506200
_cell_length_b 4.30506200
_cell_length_c 10.31743001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiAu)2
_chemical_formula_sum 'Sm2 Si4 Au4'
_cell_volume 191.21869628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88725900 1.0
Si Si3 1 0.00000000 0.00000000 0.61274100 1.0
Si Si4 1 0.00000000 0.00000000 0.38725900 1.0
Si Si5 1 0.50000000 0.50000000 0.11274100 1.0
Au Au6 1 0.50000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.50000000 0.75000000 1.0
Au Au8 1 0.00000000 0.50000000 0.25000000 1.0
Au Au9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.096636746152762,
2.4344594677248788,
-0.545278843961665
],
[
1.3250973081259005,
1.5386049554569856,
3.4410714943303287
],
[
2.864174141354675,
0.9932661057954658,
1.4478963252050583
],
[
0.5575599129239872,
2.9797983173863987,... | [
[
4.0174812555700194,
0,
-1.547062769774215
],
[
-0.595747201291357,
3.973064423181866,
-1.5470627698571222
],
[
0,
0,
5.98991819
]
] | [
62,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.599376 | 0 | 0 | 139 | 139 | [
"Au",
"Si",
"Sm"
] |
mp-1102654 | mp-1102654 | SnH5CI3N2 | # generated using pymatgen
data_SnH5CI3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31823022
_cell_length_b 6.31823022
_cell_length_c 6.55492700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.58753466
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH5CI3N2
_chemical_formula_sum 'Sn1 H5 C1 I3 N2'
_cell_volume 261.40610543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.61790300 0.38209700 0.50000000 1
H H1 1 0.26486500 0.73513500 0.19230400 1
H H2 1 0.26486500 0.73513500 0.80769600 1
H H3 1 0.09205100 0.90794900 0.30597300 1
H H4 1 0.09205100 0.90794900 0.69402700 1
H H5 1 0.96706600 0.03293400 0.00000000 1
C C6 1 0.08673400 0.91326600 0.00000000 1
I I7 1 0.63082700 0.87131100 0.50000000 1
I I8 1 0.12868900 0.36917300 0.50000000 1
I I9 1 0.62133000 0.37867000 0.00000000 1
N N10 1 0.15341000 0.84659000 0.17683500 1
N N11 1 0.15341000 0.84659000 0.82316500 1
| # generated using pymatgen
data_SnH5CI3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73130200
_cell_length_b 9.13479600
_cell_length_c 6.55492700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH5CI3N2
_chemical_formula_sum 'Sn2 H10 C2 I6 N4'
_cell_volume 522.81221045
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.11790300 0.50000000 1.0
Sn Sn1 1 0.00000000 0.61790300 0.50000000 1.0
H H2 1 0.50000000 0.76486500 0.80769600 1.0
H H3 1 0.50000000 0.76486500 0.19230400 1.0
H H4 1 0.50000000 0.59205100 0.69402700 1.0
H H5 1 0.50000000 0.59205100 0.30597300 1.0
H H6 1 0.50000000 0.46706600 0.00000000 1.0
H H7 1 0.00000000 0.26486500 0.80769600 1.0
H H8 1 0.00000000 0.26486500 0.19230400 1.0
H H9 1 0.00000000 0.09205100 0.69402700 1.0
H H10 1 0.00000000 0.09205100 0.30597300 1.0
H H11 1 0.00000000 0.96706600 0.00000000 1.0
C C12 1 0.50000000 0.58673400 0.00000000 1.0
C C13 1 0.00000000 0.08673400 0.00000000 1.0
I I14 1 0.75106900 0.87975800 0.50000000 1.0
I I15 1 0.24893100 0.87975800 0.50000000 1.0
I I16 1 0.50000000 0.12133000 0.00000000 1.0
I I17 1 0.25106900 0.37975800 0.50000000 1.0
I I18 1 0.74893100 0.37975800 0.50000000 1.0
I I19 1 0.00000000 0.62133000 0.00000000 1.0
N N20 1 0.50000000 0.65341000 0.82316500 1.0
N N21 1 0.50000000 0.65341000 0.17683500 1.0
N N22 1 0.00000000 0.15341000 0.82316500 1.0
N N23 1 0.00000000 0.15341000 0.17683500 1.0
| [
[
2.2379257844452454,
3.900072894802346,
3.2774635000000005
],
[
4.569201918918422,
1.6717717947344863,
5.294388318192
],
[
4.569201918918422,
1.6717717947344863,
1.2605386818080007
],
[
5.710374126734147,
0.5810064201653831,
4.549296321029001
],
[
... | [
[
6.31823022,
0,
3.8688002075995387e-16
],
[
-0.2852406088432895,
6.31178824961579,
3.8688002075995387e-16
],
[
0,
0,
6.554927
]
] | [
50,
1,
1,
1,
1,
1,
6,
53,
53,
53,
7,
7
] | [
1,
1,
1
] | -0.500306 | 2.1512 | 0.040606 | 38 | 38 | [
"C",
"H",
"I",
"N",
"Sn"
] |
mp-8937 | mp-8937 | CrSi2 | # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35295620
_cell_length_b 4.35295620
_cell_length_c 4.35295620
_cell_angle_alpha 138.52103849
_cell_angle_beta 138.52103849
_cell_angle_gamma 60.10593385
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr1 Si2'
_cell_volume 35.81053231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66296500 0.66296500 0.00000000 1
Si Si2 1 0.33703500 0.33703500 0.00000000 1
| # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08293200
_cell_length_b 3.08293200
_cell_length_c 7.53551400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr2 Si4'
_cell_volume 71.62106466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.83703500 1.0
Si Si3 1 0.00000000 0.00000000 0.66296500 1.0
Si Si4 1 0.00000000 0.00000000 0.33703500 1.0
Si Si5 1 0.50000000 0.50000000 0.16296500 1.0
| [
[
0,
0,
0
],
[
1.6373710737638874,
1.891683716692926,
-0.02879305806309786
],
[
0.8323989348547988,
0.9616851891964133,
2.198297533870874
]
] | [
[
2.88315874736986,
0,
-1.0917258620702517
],
[
-0.4133887387511739,
2.853368905889339,
-1.0917258621219725
],
[
0,
0,
4.3529562
]
] | [
24,
14,
14
] | [
1,
1,
1
] | -0.324911 | 0 | 0 | 139 | 139 | [
"Cr",
"Si"
] |
mp-984788 | mp-984788 | Ba4Er(RuO4)3 | # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37570492
_cell_length_b 10.37570492
_cell_length_c 10.37570468
_cell_angle_alpha 33.19852556
_cell_angle_beta 33.19852556
_cell_angle_gamma 33.19852255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Er(RuO4)3
_chemical_formula_sum 'Ba4 Er1 Ru3 O12'
_cell_volume 298.10902963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28602000 0.28602000 0.28602000 1
Ba Ba1 1 0.71398000 0.71398000 0.71398100 1
Ba Ba2 1 0.12875400 0.12875400 0.12875400 1
Ba Ba3 1 0.87124600 0.87124600 0.87124700 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.41334200 0.41334200 0.41334200 1
Ru Ru6 1 0.58665800 0.58665800 0.58665900 1
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.78253500 0.30566100 0.78253600 1
O O9 1 0.78253600 0.78253600 0.30566100 1
O O10 1 0.30566100 0.78253500 0.78253600 1
O O11 1 0.69433900 0.21746500 0.21746400 1
O O12 1 0.21746400 0.21746400 0.69434000 1
O O13 1 0.21746500 0.69433900 0.21746400 1
O O14 1 0.61264700 0.14690700 0.61264700 1
O O15 1 0.61264800 0.61264800 0.14690600 1
O O16 1 0.14690700 0.61264700 0.61264700 1
O O17 1 0.85309200 0.38735300 0.38735400 1
O O18 1 0.38735200 0.38735200 0.85309500 1
O O19 1 0.38735300 0.85309200 0.38735400 1
| # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92818022
_cell_length_b 5.92818022
_cell_length_c 29.38481399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Er(RuO4)3
_chemical_formula_sum 'Ba12 Er3 Ru9 O36'
_cell_volume 894.32706536
_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
Ba Ba0 1 0.33333333 0.66666667 0.95268667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.71398000 1.0
Ba Ba2 1 0.33333333 0.66666667 0.79542067 1.0
Ba Ba3 1 0.00000000 0.00000000 0.87124600 1.0
Ba Ba4 1 0.00000000 0.00000000 0.28602000 1.0
Ba Ba5 1 0.66666667 0.33333333 0.04731333 1.0
Ba Ba6 1 0.00000000 0.00000000 0.12875400 1.0
Ba Ba7 1 0.66666667 0.33333333 0.20457933 1.0
Ba Ba8 1 0.66666667 0.33333333 0.61935333 1.0
Ba Ba9 1 0.33333333 0.66666667 0.38064667 1.0
Ba Ba10 1 0.66666667 0.33333333 0.46208733 1.0
Ba Ba11 1 0.33333333 0.66666667 0.53791267 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.66666667 0.33333333 0.33333333 1.0
Er Er14 1 0.33333333 0.66666667 0.66666667 1.0
Ru Ru15 1 0.66666667 0.33333333 0.74667533 1.0
Ru Ru16 1 0.66666667 0.33333333 0.91999133 1.0
Ru Ru17 1 0.66666667 0.33333333 0.83333333 1.0
Ru Ru18 1 0.33333333 0.66666667 0.08000867 1.0
Ru Ru19 1 0.33333333 0.66666667 0.25332467 1.0
Ru Ru20 1 0.33333333 0.66666667 0.16666667 1.0
Ru Ru21 1 0.00000000 0.00000000 0.41334200 1.0
Ru Ru22 1 0.00000000 0.00000000 0.58665800 1.0
Ru Ru23 1 1.00000000 1.00000000 0.50000000 1.0
O O24 1 0.82562483 0.17437517 0.95691067 1.0
O O25 1 0.82562483 0.65124967 0.95691067 1.0
O O26 1 0.34875033 0.17437517 0.95691067 1.0
O O27 1 0.98458300 0.49229150 0.70975600 1.0
O O28 1 0.50770850 0.01541700 0.70975600 1.0
O O29 1 0.50770850 0.49229150 0.70975600 1.0
O O30 1 0.82191333 0.17808667 0.79073367 1.0
O O31 1 0.82191333 0.64382667 0.79073367 1.0
O O32 1 0.35617333 0.17808667 0.79073367 1.0
O O33 1 0.97716000 0.48858000 0.87593300 1.0
O O34 1 0.51142000 0.02284000 0.87593300 1.0
O O35 1 0.51142000 0.48858000 0.87593300 1.0
O O36 1 0.49229150 0.50770850 0.29024400 1.0
O O37 1 0.49229150 0.98458300 0.29024400 1.0
O O38 1 0.01541700 0.50770850 0.29024400 1.0
O O39 1 0.65124967 0.82562483 0.04308933 1.0
O O40 1 0.17437517 0.34875033 0.04308933 1.0
O O41 1 0.17437517 0.82562483 0.04308933 1.0
O O42 1 0.48858000 0.51142000 0.12406700 1.0
O O43 1 0.48858000 0.97716000 0.12406700 1.0
O O44 1 0.02284000 0.51142000 0.12406700 1.0
O O45 1 0.64382667 0.82191333 0.20926633 1.0
O O46 1 0.17808667 0.35617333 0.20926633 1.0
O O47 1 0.17808667 0.82191333 0.20926633 1.0
O O48 1 0.15895817 0.84104183 0.62357733 1.0
O O49 1 0.15895817 0.31791633 0.62357733 1.0
O O50 1 0.68208367 0.84104183 0.62357733 1.0
O O51 1 0.31791633 0.15895817 0.37642267 1.0
O O52 1 0.84104183 0.68208367 0.37642267 1.0
O O53 1 0.84104183 0.15895817 0.37642267 1.0
O O54 1 0.15524667 0.84475333 0.45740033 1.0
O O55 1 0.15524667 0.31049333 0.45740033 1.0
O O56 1 0.68950667 0.84475333 0.45740033 1.0
O O57 1 0.31049333 0.15524667 0.54259967 1.0
O O58 1 0.84475333 0.68950667 0.54259967 1.0
O O59 1 0.84475333 0.15524667 0.54259967 1.0
| [
[
2.3651783079414277,
1.4465022929585407,
2.441499500799937
],
[
5.9040976445843665,
3.610844371465418,
11.321272555123716
],
[
1.064702355991506,
0.6511536124312424,
6.804064047726995
],
[
7.204573596534288,
4.406193051992717,
6.958708008196662
],
[
... | [
[
5.681131008482235,
0,
1.6935388758141674
],
[
2.5881449440435587,
5.057346664423959,
1.6935388758141674
],
[
0,
0,
10.37570468
]
] | [
56,
56,
56,
56,
68,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.529141 | 0 | 0.001951 | 166 | 166 | [
"Ba",
"Er",
"O",
"Ru"
] |
mp-569120 | mp-569120 | NdPt3 | # generated using pymatgen
data_NdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20814100
_cell_length_b 4.20814100
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPt3
_chemical_formula_sum 'Nd1 Pt3'
_cell_volume 74.51965734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_NdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20814100
_cell_length_b 4.20814100
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPt3
_chemical_formula_sum 'Nd1 Pt3'
_cell_volume 74.51965734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1040705,
2.1040705,
2.5767432030053714e-16
],
[
2.1040705,
0,
2.1040705
],
[
-1.2883716015026857e-16,
2.1040705,
2.1040705
]
] | [
[
4.208141,
0,
2.5767432030053714e-16
],
[
-2.5767432030053714e-16,
4.208141,
2.5767432030053714e-16
],
[
0,
0,
4.208141
]
] | [
60,
78,
78,
78
] | [
1,
1,
1
] | -0.848515 | 0 | 0.017379 | 221 | 221 | [
"Nd",
"Pt"
] |
mp-23850 | mp-23850 | NaH2N | # generated using pymatgen
data_NaH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05791828
_cell_length_b 6.91317670
_cell_length_c 5.97023510
_cell_angle_alpha 65.96444465
_cell_angle_beta 63.45239900
_cell_angle_gamma 50.58315635
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2N
_chemical_formula_sum 'Na4 H8 N4'
_cell_volume 198.07621440
_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 0.11488100 0.11488100 0.38511900 1
Na Na1 1 0.38511900 0.38511900 0.11488100 1
Na Na2 1 0.13511900 0.13511900 0.86488100 1
Na Na3 1 0.86488100 0.86488100 0.13511900 1
H H4 1 0.82222600 0.56412100 0.56504400 1
H H5 1 0.04860900 0.56504400 0.56412100 1
H H6 1 0.56504400 0.04860900 0.82222600 1
H H7 1 0.56412100 0.82222600 0.04860900 1
H H8 1 0.42777400 0.68587900 0.68495600 1
H H9 1 0.68587900 0.42777400 0.20139100 1
H H10 1 0.68495600 0.20139100 0.42777400 1
H H11 1 0.20139100 0.68495600 0.68587900 1
N N12 1 0.76471200 0.23528800 0.23528800 1
N N13 1 0.48528800 0.01471200 0.01471200 1
N N14 1 0.23528800 0.76471200 0.76471200 1
N N15 1 0.01471200 0.48528800 0.48528800 1
| # generated using pymatgen
data_NaH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20018400
_cell_length_b 8.67939000
_cell_length_c 11.13216200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2N
_chemical_formula_sum 'Na16 H32 N16'
_cell_volume 792.30485839
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.11488100 1.0
Na Na1 1 0.25000000 0.25000000 0.38511900 1.0
Na Na2 1 0.00000000 0.00000000 0.13511900 1.0
Na Na3 1 0.50000000 0.00000000 0.36488100 1.0
Na Na4 1 0.25000000 0.75000000 0.61488100 1.0
Na Na5 1 0.25000000 0.75000000 0.88511900 1.0
Na Na6 1 0.00000000 0.50000000 0.63511900 1.0
Na Na7 1 0.50000000 0.50000000 0.86488100 1.0
Na Na8 1 0.75000000 0.25000000 0.61488100 1.0
Na Na9 1 0.75000000 0.25000000 0.88511900 1.0
Na Na10 1 0.50000000 0.00000000 0.63511900 1.0
Na Na11 1 0.00000000 0.00000000 0.86488100 1.0
Na Na12 1 0.75000000 0.75000000 0.11488100 1.0
Na Na13 1 0.75000000 0.75000000 0.38511900 1.0
Na Na14 1 0.50000000 0.50000000 0.13511900 1.0
Na Na15 1 0.00000000 0.50000000 0.36488100 1.0
H H16 1 0.43541750 0.80636500 0.19317350 1.0
H H17 1 0.93541750 0.19363500 0.30682650 1.0
H H18 1 0.06458250 0.80636500 0.30682650 1.0
H H19 1 0.56458250 0.19363500 0.19317350 1.0
H H20 1 0.31458250 0.94363500 0.05682650 1.0
H H21 1 0.68541750 0.05636500 0.05682650 1.0
H H22 1 0.18541750 0.94363500 0.44317350 1.0
H H23 1 0.81458250 0.05636500 0.44317350 1.0
H H24 1 0.43541750 0.30636500 0.69317350 1.0
H H25 1 0.93541750 0.69363500 0.80682650 1.0
H H26 1 0.06458250 0.30636500 0.80682650 1.0
H H27 1 0.56458250 0.69363500 0.69317350 1.0
H H28 1 0.31458250 0.44363500 0.55682650 1.0
H H29 1 0.68541750 0.55636500 0.55682650 1.0
H H30 1 0.18541750 0.44363500 0.94317350 1.0
H H31 1 0.81458250 0.55636500 0.94317350 1.0
H H32 1 0.93541750 0.80636500 0.69317350 1.0
H H33 1 0.43541750 0.19363500 0.80682650 1.0
H H34 1 0.56458250 0.80636500 0.80682650 1.0
H H35 1 0.06458250 0.19363500 0.69317350 1.0
H H36 1 0.81458250 0.94363500 0.55682650 1.0
H H37 1 0.18541750 0.05636500 0.55682650 1.0
H H38 1 0.68541750 0.94363500 0.94317350 1.0
H H39 1 0.31458250 0.05636500 0.94317350 1.0
H H40 1 0.93541750 0.30636500 0.19317350 1.0
H H41 1 0.43541750 0.69363500 0.30682650 1.0
H H42 1 0.56458250 0.30636500 0.30682650 1.0
H H43 1 0.06458250 0.69363500 0.19317350 1.0
H H44 1 0.81458250 0.44363500 0.05682650 1.0
H H45 1 0.18541750 0.55636500 0.05682650 1.0
H H46 1 0.68541750 0.44363500 0.44317350 1.0
H H47 1 0.31458250 0.55636500 0.44317350 1.0
N N48 1 0.76471200 0.00000000 0.00000000 1.0
N N49 1 0.48528800 0.25000000 0.25000000 1.0
N N50 1 0.23528800 0.00000000 0.00000000 1.0
N N51 1 0.01471200 0.25000000 0.25000000 1.0
N N52 1 0.76471200 0.50000000 0.50000000 1.0
N N53 1 0.48528800 0.75000000 0.75000000 1.0
N N54 1 0.23528800 0.50000000 0.50000000 1.0
N N55 1 0.01471200 0.75000000 0.75000000 1.0
N N56 1 0.26471200 0.00000000 0.50000000 1.0
N N57 1 0.98528800 0.25000000 0.75000000 1.0
N N58 1 0.73528800 0.00000000 0.50000000 1.0
N N59 1 0.51471200 0.25000000 0.75000000 1.0
N N60 1 0.26471200 0.50000000 0.00000000 1.0
N N61 1 0.98528800 0.75000000 0.25000000 1.0
N N62 1 0.73528800 0.50000000 0.00000000 1.0
N N63 1 0.51471200 0.75000000 0.25000000 1.0
| [
[
-0.268464200344195,
3.2310541697398096,
-0.1861751169293782
],
[
0.8117399517535735,
4.651090919488374,
2.2359568430375885
],
[
0.5401020760488842,
0.7100183748742819,
1.211065979983483
],
[
3.457130556289161,
4.544745017944508,
0.8387157491307289
],
... | [
[
5.452573197097689,
0,
-2.431697482436894
],
[
-1.4553405647596438,
5.254763392818789,
-2.4316974884488958
],
[
0,
0,
6.913176699999999
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.444655 | 1.9708 | 0 | 70 | 70 | [
"Na",
"H",
"N"
] |
mp-634062 | mp-634062 | RbCdH2I3O | # generated using pymatgen
data_RbCdH2I3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55004241
_cell_length_b 7.55004241
_cell_length_c 8.98693949
_cell_angle_alpha 89.63033722
_cell_angle_beta 89.63033722
_cell_angle_gamma 85.42988186
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdH2I3O
_chemical_formula_sum 'Rb2 Cd2 H4 I6 O2'
_cell_volume 510.63531400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49186500 0.71285200 0.82601300 1
Rb Rb1 1 0.71285200 0.49186500 0.32601300 1
Cd Cd2 1 0.03350500 0.96586700 0.50005000 1
Cd Cd3 1 0.96586700 0.03350500 0.00005000 1
H H4 1 0.87034500 0.48759400 0.67802500 1
H H5 1 0.48759400 0.87034500 0.17802500 1
H H6 1 0.73062200 0.34749600 0.67919300 1
H H7 1 0.34749600 0.73062200 0.17919300 1
I I8 1 0.19719000 0.62103600 0.49455500 1
I I9 1 0.62103600 0.19719000 0.99455500 1
I I10 1 0.15375300 0.16795900 0.24868000 1
I I11 1 0.16795900 0.15375300 0.74868000 1
I I12 1 0.66205000 0.99087500 0.49424800 1
I I13 1 0.99087500 0.66205000 0.99424800 1
O O14 1 0.74602900 0.47076200 0.65173600 1
O O15 1 0.47076200 0.74602900 0.15173600 1
| # generated using pymatgen
data_RbCdH2I3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09460201
_cell_length_b 10.24316201
_cell_length_c 8.98693949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.50312506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdH2I3O
_chemical_formula_sum 'Rb4 Cd4 H8 I12 O4'
_cell_volume 1021.27062969
_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 0.39764150 0.11049350 0.82601300 1.0
Rb Rb1 1 0.39764150 0.88950650 0.32601300 1.0
Rb Rb2 1 0.89764150 0.61049350 0.82601300 1.0
Rb Rb3 1 0.89764150 0.38950650 0.32601300 1.0
Cd Cd4 1 0.50031400 0.46618100 0.50005000 1.0
Cd Cd5 1 0.50031400 0.53381900 0.00005000 1.0
Cd Cd6 1 0.00031400 0.96618100 0.50005000 1.0
Cd Cd7 1 0.00031400 0.03381900 0.00005000 1.0
H H8 1 0.32103050 0.80862450 0.67802500 1.0
H H9 1 0.32103050 0.19137550 0.17802500 1.0
H H10 1 0.46094100 0.80843700 0.67919300 1.0
H H11 1 0.46094100 0.19156300 0.17919300 1.0
H H12 1 0.82103050 0.30862450 0.67802500 1.0
H H13 1 0.82103050 0.69137550 0.17802500 1.0
H H14 1 0.96094100 0.30843700 0.67919300 1.0
H H15 1 0.96094100 0.69156300 0.17919300 1.0
I I16 1 0.59088700 0.21192300 0.49455500 1.0
I I17 1 0.59088700 0.78807700 0.99455500 1.0
I I18 1 0.83914400 0.00710300 0.24868000 1.0
I I19 1 0.83914400 0.99289700 0.74868000 1.0
I I20 1 0.17353750 0.16441250 0.49424800 1.0
I I21 1 0.17353750 0.83558750 0.99424800 1.0
I I22 1 0.09088700 0.71192300 0.49455500 1.0
I I23 1 0.09088700 0.28807700 0.99455500 1.0
I I24 1 0.33914400 0.50710300 0.24868000 1.0
I I25 1 0.33914400 0.49289700 0.74868000 1.0
I I26 1 0.67353750 0.66441250 0.49424800 1.0
I I27 1 0.67353750 0.33558750 0.99424800 1.0
O O28 1 0.39160450 0.86236650 0.65173600 1.0
O O29 1 0.39160450 0.13763350 0.15173600 1.0
O O30 1 0.89160450 0.36236650 0.65173600 1.0
O O31 1 0.89160450 0.63763350 0.15173600 1.0
| [
[
2.4734651041724827,
3.8241752546372005,
1.6023498876215858
],
[
4.009016869630646,
2.1610482962570225,
6.095819632621585
],
[
0.8388328936025629,
7.273748635166995,
4.541762260760909
],
[
7.317449803855671,
0.2568816829514421,
9.035232005760909
],
[
... | [
[
7.549885270967581,
0,
0.04871127205655838
],
[
0.6012784956452197,
7.525904050374803,
0.04871127205655838
],
[
0,
0,
8.98693949
]
] | [
37,
37,
48,
48,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53,
8,
8
] | [
1,
1,
1
] | -1.216304 | 2.4941 | 0.0142 | 9 | 9 | [
"Cd",
"H",
"I",
"O",
"Rb"
] |
mp-21135 | mp-21135 | Pr3InO | # generated using pymatgen
data_Pr3InO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03332000
_cell_length_b 5.03332000
_cell_length_c 5.03332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3InO
_chemical_formula_sum 'Pr3 In1 O1'
_cell_volume 127.51569033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr3InO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03332000
_cell_length_b 5.03332000
_cell_length_c 5.03332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3InO
_chemical_formula_sum 'Pr3 In1 O1'
_cell_volume 127.51569033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.51666,
0,
2.51666
],
[
2.51666,
2.51666,
3.082019613542178e-16
],
[
-1.541009806771089e-16,
2.51666,
2.51666
],
[
0,
0,
0
],
[
2.51666,
2.51666,
2.5166600000000003
]
] | [
[
5.03332,
0,
3.082019613542178e-16
],
[
-3.082019613542178e-16,
5.03332,
3.082019613542178e-16
],
[
0,
0,
5.03332
]
] | [
59,
59,
59,
49,
8
] | [
1,
1,
1
] | -1.521152 | 0 | 0 | 221 | 221 | [
"Pr",
"In",
"O"
] |
mp-754640 | mp-754640 | Ce2SeO2 | # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98894997
_cell_length_b 3.98894997
_cell_length_c 7.04256900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SeO2
_chemical_formula_sum 'Ce2 Se1 O2'
_cell_volume 97.04628687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333300 0.66666700 0.21033600 1
Ce Ce1 1 0.66666700 0.33333300 0.78966400 1
Se Se2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.33333300 0.66666700 0.87435400 1
O O4 1 0.66666700 0.33333300 0.12564600 1
| # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98894997
_cell_length_b 3.98894997
_cell_length_c 7.04256900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SeO2
_chemical_formula_sum 'Ce2 Se1 O2'
_cell_volume 97.04628638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.21033600 1.0
Ce Ce1 1 0.66666667 0.33333333 0.78966400 1.0
Se Se2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.33333333 0.66666667 0.87435400 1.0
O O4 1 0.66666667 0.33333333 0.12564600 1.0
| [
[
1.994474999771775,
1.1515106666388952,
5.561263206816
],
[
-2.228624692536226e-16,
2.3030213332777905,
1.4813057931839997
],
[
0,
0,
3.5212845
],
[
1.994474999771775,
1.1515106666388952,
0.8848706245740003
],
[
-2.228624692536226e-16,
2.30302... | [
[
3.9889499995435496,
0,
1.1299775691593436e-15
],
[
-1.994474999771775,
3.4545319999166866,
2.4425274063597155e-16
],
[
0,
0,
7.042569
]
] | [
58,
58,
34,
8,
8
] | [
1,
1,
1
] | -3.356526 | 0 | 0 | 164 | 164 | [
"Ce",
"O",
"Se"
] |
mp-1105911 | mp-1105911 | TiPd3 | # generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56357587
_cell_length_b 5.56357587
_cell_length_c 9.06178300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999844
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti4 Pd12'
_cell_volume 242.91387728
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.33333300 0.66666700 0.25000000 1
Ti Ti3 1 0.66666700 0.33333300 0.75000000 1
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1
Pd Pd6 1 0.00000000 0.50000000 0.50000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.50000000 0.00000000 0.00000000 1
Pd Pd9 1 0.00000000 0.50000000 0.00000000 1
Pd Pd10 1 0.83380100 0.66760300 0.25000000 1
Pd Pd11 1 0.33239700 0.16619900 0.25000000 1
Pd Pd12 1 0.83380100 0.16619900 0.25000000 1
Pd Pd13 1 0.16619900 0.33239700 0.75000000 1
Pd Pd14 1 0.66760300 0.83380100 0.75000000 1
Pd Pd15 1 0.16619900 0.83380100 0.75000000 1
| # generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56357587
_cell_length_b 5.56357587
_cell_length_c 9.06178300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti4 Pd12'
_cell_volume 242.91387359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.25000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.75000000 1.0
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd10 1 0.83380150 0.66760300 0.25000000 1.0
Pd Pd11 1 0.33239700 0.16619850 0.25000000 1.0
Pd Pd12 1 0.83380150 0.16619850 0.25000000 1.0
Pd Pd13 1 0.16619850 0.33239700 0.75000000 1.0
Pd Pd14 1 0.66760300 0.83380150 0.75000000 1.0
Pd Pd15 1 0.16619850 0.83380150 0.75000000 1.0
| [
[
0,
0,
4.5308915
],
[
0,
0,
0
],
[
2.7817880005928672,
1.6060660004773495,
6.796337250000001
],
[
-6.499828823756747e-16,
3.2121320009546994,
2.265445750000001
],
[
2.7817880005928672,
1.228201934053622e-16,
4.530891500000001
],
[
... | [
[
5.5635760011857345,
0,
1.576032812236929e-15
],
[
-2.781788000592868,
4.818198001432049,
3.4067076905044757e-16
],
[
0,
0,
9.061783
]
] | [
22,
22,
22,
22,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.649652 | 0 | 0 | 194 | 194 | [
"Pd",
"Ti"
] |
mp-1221529 | mp-1221529 | MnZnS4 | # generated using pymatgen
data_MnZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72586200
_cell_length_b 5.71581300
_cell_length_c 5.74196290
_cell_angle_alpha 89.56709164
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnS4
_chemical_formula_sum 'Mn2 Zn2 S8'
_cell_volume 187.91734765
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.59589300 0.09518600 0.12681500 1
S S5 1 0.09589300 0.40481400 0.87318500 1
S S6 1 0.37650300 0.62477700 0.41231500 1
S S7 1 0.87650300 0.87522300 0.58768500 1
S S8 1 0.40410700 0.90481400 0.87318500 1
S S9 1 0.90410700 0.59518600 0.12681500 1
S S10 1 0.62349700 0.37522300 0.58768500 1
S S11 1 0.12349700 0.12477700 0.41231500 1
| # generated using pymatgen
data_MnZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71581300
_cell_length_b 5.72586200
_cell_length_c 5.74196290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.43290836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnS4
_chemical_formula_sum 'Mn2 Zn2 S8'
_cell_volume 187.91734770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.09518600 0.59589300 0.87318500 1.0
S S5 1 0.40481400 0.09589300 0.12681500 1.0
S S6 1 0.62477700 0.37650300 0.58768500 1.0
S S7 1 0.87522300 0.87650300 0.41231500 1.0
S S8 1 0.90481400 0.40410700 0.12681500 1.0
S S9 1 0.59518600 0.90410700 0.87318500 1.0
S S10 1 0.37522300 0.62349700 0.41231500 1.0
S S11 1 0.12477700 0.12349700 0.58768500 1.0
| [
[
2.857824923957051,
3.2988035969212214e-33,
2.8925746607877705
],
[
-1.7530396426648657e-16,
2.862931,
2.87098145
],
[
0,
0,
0
],
[
2.857824923957051,
2.862931,
5.76355611078777
],
[
5.17160000149055,
2.313860915234,
5.052871553687952
],... | [
[
5.715649847914102,
0,
0.043186421575541194
],
[
-3.5060792853297314e-16,
5.725862,
3.5060792853297314e-16
],
[
0,
0,
5.7419629
]
] | [
25,
25,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.728654 | 0 | 0.070483 | 14 | 14 | [
"Mn",
"S",
"Zn"
] |
mp-775763 | mp-775763 | AlBiO3 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09450500
_cell_length_b 7.20713700
_cell_length_c 8.68303679
_cell_angle_alpha 63.00781439
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBiO3
_chemical_formula_sum 'Al4 Bi4 O12'
_cell_volume 284.08445567
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.74017600 0.90654300 0.51217500 1
Al Al1 1 0.75982400 0.90654300 0.01217500 1
Al Al2 1 0.24017600 0.09345700 0.98782500 1
Al Al3 1 0.25982400 0.09345700 0.48782500 1
Bi Bi4 1 0.22414100 0.70927800 0.88086300 1
Bi Bi5 1 0.27585900 0.70927800 0.38086300 1
Bi Bi6 1 0.72414100 0.29072200 0.61913700 1
Bi Bi7 1 0.77585900 0.29072200 0.11913700 1
O O8 1 0.54547200 0.97436400 0.65593800 1
O O9 1 0.07425400 0.83172400 0.61087500 1
O O10 1 0.95452800 0.97436400 0.15593800 1
O O11 1 0.64586200 0.65346600 0.52860200 1
O O12 1 0.42574600 0.83172400 0.11087500 1
O O13 1 0.14586200 0.34653400 0.97139800 1
O O14 1 0.85413800 0.65346600 0.02860200 1
O O15 1 0.57425400 0.16827600 0.88912500 1
O O16 1 0.35413800 0.34653400 0.47139800 1
O O17 1 0.04547200 0.02563600 0.84406200 1
O O18 1 0.92574600 0.16827600 0.38912500 1
O O19 1 0.45452800 0.02563600 0.34406200 1
| # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20713700
_cell_length_b 5.09450500
_cell_length_c 8.68303679
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99218561
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBiO3
_chemical_formula_sum 'Al4 Bi4 O12'
_cell_volume 284.08445555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.90654300 0.25982400 0.48782500 1.0
Al Al1 1 0.90654300 0.24017600 0.98782500 1.0
Al Al2 1 0.09345700 0.75982400 0.01217500 1.0
Al Al3 1 0.09345700 0.74017600 0.51217500 1.0
Bi Bi4 1 0.70927800 0.77585900 0.11913700 1.0
Bi Bi5 1 0.70927800 0.72414100 0.61913700 1.0
Bi Bi6 1 0.29072200 0.27585900 0.38086300 1.0
Bi Bi7 1 0.29072200 0.22414100 0.88086300 1.0
O O8 1 0.97436400 0.45452800 0.34406200 1.0
O O9 1 0.83172400 0.92574600 0.38912500 1.0
O O10 1 0.97436400 0.04547200 0.84406200 1.0
O O11 1 0.65346600 0.35413800 0.47139800 1.0
O O12 1 0.83172400 0.57425400 0.88912500 1.0
O O13 1 0.34653400 0.85413800 0.02860200 1.0
O O14 1 0.65346600 0.14586200 0.97139800 1.0
O O15 1 0.16827600 0.42574600 0.11087500 1.0
O O16 1 0.34653400 0.64586200 0.52860200 1.0
O O17 1 0.02563600 0.95452800 0.15593800 1.0
O O18 1 0.16827600 0.07425400 0.61087500 1.0
O O19 1 0.02563600 0.54547200 0.65593800 1.0
| [
[
3.7708303328799997,
2.780189767233624,
3.1277816926354434
],
[
3.8709271671199996,
6.100073038592417,
-2.472837464745979
],
[
1.22357783288,
0.53969350412517,
8.068248812868799
],
[
1.3236746671199997,
3.8595767754839656,
2.4676296554873756
],
[
... | [
[
5.094505,
0,
3.1194846207450933e-16
],
[
-4.065684421812391e-16,
6.639766542717588,
-2.802913483320013
],
[
0,
0,
8.398324831442832
]
] | [
13,
13,
13,
13,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.475552 | 3.0263 | 0.078294 | 14 | 14 | [
"Al",
"Bi",
"O"
] |
mp-1078244 | mp-1078244 | ScNi2SbO6 | # generated using pymatgen
data_ScNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22884820
_cell_length_b 5.22884703
_cell_length_c 5.60958179
_cell_angle_alpha 62.21689867
_cell_angle_beta 62.21697007
_cell_angle_gamma 59.99984044
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi2SbO6
_chemical_formula_sum 'Sc1 Ni2 Sb1 O6'
_cell_volume 111.94234093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81171400 0.81171600 0.56484900 1
Ni Ni1 1 0.52130700 0.52130300 0.43609000 1
Ni Ni2 1 0.01614700 0.01614400 0.95158100 1
Sb Sb3 1 0.31879900 0.31881500 0.04354700 1
O O4 1 0.22037800 0.93318200 0.24656500 1
O O5 1 0.93319400 0.59988400 0.24656200 1
O O6 1 0.59987600 0.22036600 0.24656700 1
O O7 1 0.70934000 0.11643900 0.75981300 1
O O8 1 0.11644100 0.41441500 0.75980500 1
O O9 1 0.41440500 0.70933700 0.75982200 1
| # generated using pymatgen
data_ScNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22884160
_cell_length_b 5.22884160
_cell_length_c 14.18318402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi2SbO6
_chemical_formula_sum 'Sc3 Ni6 Sb3 O18'
_cell_volume 335.82679215
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.18827900 1.0
Sc Sc1 1 0.66666667 0.33333333 0.52161233 1.0
Sc Sc2 1 0.33333333 0.66666667 0.85494567 1.0
Ni Ni3 1 0.33333333 0.66666667 0.14535933 1.0
Ni Ni4 1 0.66666667 0.33333333 0.31718967 1.0
Ni Ni5 1 0.00000000 0.00000000 0.47869267 1.0
Ni Ni6 1 0.33333333 0.66666667 0.65052300 1.0
Ni Ni7 1 0.66666667 0.33333333 0.81202600 1.0
Ni Ni8 1 0.00000000 0.00000000 0.98385633 1.0
Sb Sb9 1 0.66666667 0.33333333 0.01451167 1.0
Sb Sb10 1 0.33333333 0.66666667 0.34784500 1.0
Sb Sb11 1 0.00000000 0.00000000 0.68117833 1.0
O O12 1 0.31794067 0.01537133 0.08218433 1.0
O O13 1 0.69743067 0.68205933 0.08218433 1.0
O O14 1 0.98462867 0.30256933 0.08218433 1.0
O O15 1 0.33232500 0.36971100 0.25326700 1.0
O O16 1 0.03738600 0.66767500 0.25326700 1.0
O O17 1 0.63028900 0.96261400 0.25326700 1.0
O O18 1 0.98460733 0.34870467 0.41551767 1.0
O O19 1 0.36409733 0.01539267 0.41551767 1.0
O O20 1 0.65129533 0.63590267 0.41551767 1.0
O O21 1 0.99899167 0.70304433 0.58660033 1.0
O O22 1 0.70405267 0.00100833 0.58660033 1.0
O O23 1 0.29695567 0.29594733 0.58660033 1.0
O O24 1 0.65127400 0.68203800 0.74885100 1.0
O O25 1 0.03076400 0.34872600 0.74885100 1.0
O O26 1 0.31796200 0.96923600 0.74885100 1.0
O O27 1 0.66565833 0.03637767 0.91993367 1.0
O O28 1 0.37071933 0.33434167 0.91993367 1.0
O O29 1 0.96362233 0.62928067 0.91993367 1.0
| [
[
5.111843594801437,
3.501514232603347,
7.124608817492776
],
[
3.2829256116845955,
2.248777130930047,
4.9869193530501885
],
[
0.1015986737008893,
0.06965378238375369,
5.416316240818202
],
[
2.0078383669550965,
1.3752124958294596,
1.7981562778622855
],
... | [
[
4.6263243097722,
0,
2.436793927263977
],
[
1.6712277966732585,
4.313729013671498,
2.437099741646882
],
[
0,
0,
5.609258464419652
]
] | [
21,
28,
28,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.177659 | 0 | 0 | 146 | 146 | [
"Ni",
"O",
"Sb",
"Sc"
] |
mp-866058 | mp-866058 | LiGd2Ru | # generated using pymatgen
data_LiGd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95482874
_cell_length_b 4.95482874
_cell_length_c 4.95482874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2Ru
_chemical_formula_sum 'Li1 Gd2 Ru1'
_cell_volume 86.01435670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Gd Gd2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiGd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00718600
_cell_length_b 7.00718600
_cell_length_c 7.00718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2Ru
_chemical_formula_sum 'Li4 Gd8 Ru4'
_cell_volume 344.05742727
_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
Gd Gd4 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd8 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd9 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd10 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd11 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.430335853413747,
1.0114001813231084,
2.47741437
],
[
4.2910075602412405,
3.034200543969325,
7.432243109999999
],
[
2.860671706827493,
2.0228003626462168,
4.954828739999998
]
] | [
[
4.291007560241241,
0,
2.4774143699999995
],
[
1.4303358534137462,
4.0456007252924335,
2.4774143699999995
],
[
0,
0,
4.95482874
]
] | [
3,
64,
64,
44
] | [
1,
1,
1
] | -0.237967 | 0 | 0 | 225 | 225 | [
"Gd",
"Li",
"Ru"
] |
mp-1211643 | mp-1211643 | KCaCl3 | # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32660200
_cell_length_b 7.61943600
_cell_length_c 10.53205100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaCl3
_chemical_formula_sum 'K4 Ca4 Cl12'
_cell_volume 587.94727134
_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 0.01687200 0.43593900 0.25000000 1
K K1 1 0.98312800 0.56406100 0.75000000 1
K K2 1 0.51687200 0.06406100 0.75000000 1
K K3 1 0.48312800 0.93593900 0.25000000 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1
Ca Ca6 1 0.00000000 0.00000000 0.50000000 1
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1
Cl Cl8 1 0.30402400 0.19942400 0.05074600 1
Cl Cl9 1 0.69597600 0.80057600 0.94925400 1
Cl Cl10 1 0.80402400 0.30057600 0.94925400 1
Cl Cl11 1 0.69597600 0.80057600 0.55074600 1
Cl Cl12 1 0.19597600 0.69942400 0.05074600 1
Cl Cl13 1 0.30402400 0.19942400 0.44925400 1
Cl Cl14 1 0.19597600 0.69942400 0.44925400 1
Cl Cl15 1 0.80402400 0.30057600 0.55074600 1
Cl Cl16 1 0.59888600 0.53237400 0.25000000 1
Cl Cl17 1 0.40111400 0.46762600 0.75000000 1
Cl Cl18 1 0.09888600 0.96762600 0.75000000 1
Cl Cl19 1 0.90111400 0.03237400 0.25000000 1
| # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32660200
_cell_length_b 7.61943600
_cell_length_c 10.53205100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaCl3
_chemical_formula_sum 'K4 Ca4 Cl12'
_cell_volume 587.94727134
_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 0.01687200 0.43593900 0.25000000 1.0
K K1 1 0.98312800 0.56406100 0.75000000 1.0
K K2 1 0.51687200 0.06406100 0.75000000 1.0
K K3 1 0.48312800 0.93593900 0.25000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca6 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.30402400 0.19942400 0.05074600 1.0
Cl Cl9 1 0.69597600 0.80057600 0.94925400 1.0
Cl Cl10 1 0.80402400 0.30057600 0.94925400 1.0
Cl Cl11 1 0.69597600 0.80057600 0.55074600 1.0
Cl Cl12 1 0.19597600 0.69942400 0.05074600 1.0
Cl Cl13 1 0.30402400 0.19942400 0.44925400 1.0
Cl Cl14 1 0.19597600 0.69942400 0.44925400 1.0
Cl Cl15 1 0.80402400 0.30057600 0.55074600 1.0
Cl Cl16 1 0.59888600 0.53237400 0.25000000 1.0
Cl Cl17 1 0.40111400 0.46762600 0.75000000 1.0
Cl Cl18 1 0.09888600 0.96762600 0.75000000 1.0
Cl Cl19 1 0.90111400 0.03237400 0.25000000 1.0
| [
[
0.12361442894399981,
3.3216093104040003,
2.63301275
],
[
7.202987571056,
4.2978266895960004,
7.89903825
],
[
3.7869154289440004,
0.48810868959600007,
7.899038249999999
],
[
3.5396865710559995,
7.131327310404,
2.6330127500000002
],
[
0,
0,
... | [
[
7.326602,
0,
4.486249843963298e-16
],
[
-4.665558954354056e-16,
7.619436,
4.665558954354056e-16
],
[
0,
0,
10.532051
]
] | [
19,
19,
19,
19,
20,
20,
20,
20,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.610977 | 5.5615 | 0 | 62 | 62 | [
"Ca",
"Cl",
"K"
] |
mp-25972 | mp-25972 | MnPO4 | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29690857
_cell_length_b 6.22656601
_cell_length_c 5.44837395
_cell_angle_alpha 77.04571076
_cell_angle_beta 56.26324962
_cell_angle_gamma 46.69103962
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPO4
_chemical_formula_sum 'Mn2 P2 O8'
_cell_volume 144.68101914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28850400 0.21149600 0.28850400 1
Mn Mn1 1 0.03850400 0.96149600 0.03850400 1
P P2 1 0.63551300 0.86448700 0.63551300 1
P P3 1 0.38551300 0.61448700 0.38551300 1
O O4 1 0.25386400 0.92841000 0.30378100 1
O O5 1 0.59614200 0.02861700 0.85922500 1
O O6 1 0.32159000 0.99613600 0.73605600 1
O O7 1 0.30378100 0.51394400 0.25386400 1
O O8 1 0.22138300 0.65385800 0.73398400 1
O O9 1 0.85922500 0.51601600 0.59614200 1
O O10 1 0.73605600 0.94621900 0.32159000 1
O O11 1 0.73398400 0.39077500 0.22138300 1
| # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51543800
_cell_length_b 9.39782200
_cell_length_c 11.16514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPO4
_chemical_formula_sum 'Mn8 P8 O32'
_cell_volume 578.72407712
_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
Mn Mn0 1 0.50000000 0.21149600 0.50000000 1.0
Mn Mn1 1 0.75000000 0.96149600 0.25000000 1.0
Mn Mn2 1 0.50000000 0.71149600 0.00000000 1.0
Mn Mn3 1 0.75000000 0.46149600 0.75000000 1.0
Mn Mn4 1 0.00000000 0.71149600 0.50000000 1.0
Mn Mn5 1 0.25000000 0.46149600 0.25000000 1.0
Mn Mn6 1 0.00000000 0.21149600 0.00000000 1.0
Mn Mn7 1 0.25000000 0.96149600 0.75000000 1.0
P P8 1 0.50000000 0.86448700 0.50000000 1.0
P P9 1 0.75000000 0.61448700 0.25000000 1.0
P P10 1 0.50000000 0.36448700 0.00000000 1.0
P P11 1 0.75000000 0.11448700 0.75000000 1.0
P P12 1 0.00000000 0.36448700 0.50000000 1.0
P P13 1 0.25000000 0.11448700 0.25000000 1.0
P P14 1 0.00000000 0.86448700 0.00000000 1.0
P P15 1 0.25000000 0.61448700 0.75000000 1.0
O O16 1 0.86609550 0.72117750 0.34113700 1.0
O O17 1 0.19392100 0.27231650 0.56237950 1.0
O O18 1 0.61609550 0.97117750 0.40886300 1.0
O O19 1 0.13390450 0.72117750 0.65886300 1.0
O O20 1 0.44392100 0.52231650 0.68762050 1.0
O O21 1 0.80607900 0.27231650 0.43762050 1.0
O O22 1 0.38390450 0.97117750 0.59113700 1.0
O O23 1 0.55607900 0.52231650 0.31237950 1.0
O O24 1 0.86609550 0.22117750 0.84113700 1.0
O O25 1 0.19392100 0.77231650 0.06237950 1.0
O O26 1 0.61609550 0.47117750 0.90886300 1.0
O O27 1 0.13390450 0.22117750 0.15886300 1.0
O O28 1 0.44392100 0.02231650 0.18762050 1.0
O O29 1 0.80607900 0.77231650 0.93762050 1.0
O O30 1 0.38390450 0.47117750 0.09113700 1.0
O O31 1 0.55607900 0.02231650 0.81237950 1.0
O O32 1 0.36609550 0.22117750 0.34113700 1.0
O O33 1 0.69392100 0.77231650 0.56237950 1.0
O O34 1 0.11609550 0.47117750 0.40886300 1.0
O O35 1 0.63390450 0.22117750 0.65886300 1.0
O O36 1 0.94392100 0.02231650 0.68762050 1.0
O O37 1 0.30607900 0.77231650 0.43762050 1.0
O O38 1 0.88390450 0.47117750 0.59113700 1.0
O O39 1 0.05607900 0.02231650 0.31237950 1.0
O O40 1 0.36609550 0.72117750 0.84113700 1.0
O O41 1 0.69392100 0.27231650 0.06237950 1.0
O O42 1 0.11609550 0.97117750 0.90886300 1.0
O O43 1 0.63390450 0.72117750 0.15886300 1.0
O O44 1 0.94392100 0.52231650 0.18762050 1.0
O O45 1 0.30607900 0.27231650 0.93762050 1.0
O O46 1 0.88390450 0.97117750 0.09113700 1.0
O O47 1 0.05607900 0.52231650 0.81237950 1.0
| [
[
-0.6076271475277615,
3.1136137734459592,
1.8919012525665369
],
[
-2.6868151308055768,
4.207651467771001,
-1.221381751024246
],
[
2.2783606240292453,
1.5950500683658058,
1.891901250610494
],
[
0.1991726407514294,
2.6890877626908476,
-1.2213817529802902
... | [
[
5.309708585873169,
0,
-1.2213817564440725
],
[
-3.007043347238093,
4.376150777300166,
-1.221381750807204
],
[
0,
0,
6.22656601
]
] | [
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.389876 | 1.0953 | 0.052522 | 43 | 43 | [
"Mn",
"O",
"P"
] |
mp-1176388 | mp-1176388 | Na2FeO2 | # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04005600
_cell_length_b 5.81284225
_cell_length_c 8.71165656
_cell_angle_alpha 104.58065928
_cell_angle_beta 79.95194153
_cell_angle_gamma 105.15758941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2FeO2
_chemical_formula_sum 'Na4 Fe2 O4'
_cell_volume 142.82956613
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69086300 0.53624000 0.15457600 1
Na Na1 1 0.69087300 0.03623900 0.65455500 1
Na Na2 1 0.30912700 0.96376100 0.34544500 1
Na Na3 1 0.30913700 0.46376000 0.84542400 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.99999800 0.00000000 0.00000000 1
O O6 1 0.36624100 0.79935300 0.06690000 1
O O7 1 0.36623300 0.29932800 0.56689200 1
O O8 1 0.63376800 0.70067200 0.43310800 1
O O9 1 0.63376000 0.20064700 0.93310000 1
| # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04005600
_cell_length_b 4.58764251
_cell_length_c 10.24110852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2FeO2
_chemical_formula_sum 'Na4 Fe2 O4'
_cell_volume 142.82956703
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30916300 1.0
Na Na1 1 0.00000000 0.50000000 0.19083700 1.0
Na Na2 1 0.00000000 0.50000000 0.80916300 1.0
Na Na3 1 0.50000000 0.00000000 0.69083700 1.0
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.13377775 1.0
O O7 1 0.50000000 0.50000000 0.36622225 1.0
O O8 1 0.50000000 0.50000000 0.63377775 1.0
O O9 1 0.00000000 0.00000000 0.86622225 1.0
| [
[
2.6635570003459432,
2.540048475244059,
2.391724555094804
],
[
3.3058390026466684,
5.278591639101453,
7.479089289093254
],
[
0.9720811518849999,
0.19848373446258677,
3.2264504906887153
],
[
1.6143631541857248,
2.9370268983199814,
8.313815224687165
],
... | [
[
2.993418587305099,
0,
0.5304579571581
],
[
1.2845015672265692,
5.47707537356404,
1.463401146301634
],
[
0,
0,
8.711680676322235
]
] | [
11,
11,
11,
11,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.542585 | 0 | 0.049352 | 71 | 71 | [
"Fe",
"Na",
"O"
] |
mp-1205614 | mp-1205614 | ThMn2SiC | # generated using pymatgen
data_ThMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72592707
_cell_length_b 5.72592707
_cell_length_c 7.04990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.67156112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn2SiC
_chemical_formula_sum 'Th2 Mn4 Si2 C2'
_cell_volume 146.48830118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55063800 0.44936200 0.25000000 1
Th Th1 1 0.44936200 0.55063800 0.75000000 1
Mn Mn2 1 0.83217700 0.16782300 0.06203700 1
Mn Mn3 1 0.16782300 0.83217700 0.93796300 1
Mn Mn4 1 0.16782300 0.83217700 0.56203700 1
Mn Mn5 1 0.83217700 0.16782300 0.43796300 1
Si Si6 1 0.27012000 0.72988000 0.25000000 1
Si Si7 1 0.72988000 0.27012000 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ThMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85363200
_cell_length_b 10.78399201
_cell_length_c 7.04990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn2SiC
_chemical_formula_sum 'Th4 Mn8 Si4 C4'
_cell_volume 292.97660279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.44936200 0.75000000 1.0
Th Th1 1 0.50000000 0.05063800 0.25000000 1.0
Th Th2 1 0.50000000 0.94936200 0.75000000 1.0
Th Th3 1 0.00000000 0.55063800 0.25000000 1.0
Mn Mn4 1 0.00000000 0.16782300 0.56203700 1.0
Mn Mn5 1 0.50000000 0.33217700 0.43796300 1.0
Mn Mn6 1 0.50000000 0.33217700 0.06203700 1.0
Mn Mn7 1 0.00000000 0.16782300 0.93796300 1.0
Mn Mn8 1 0.50000000 0.66782300 0.56203700 1.0
Mn Mn9 1 0.00000000 0.83217700 0.43796300 1.0
Mn Mn10 1 0.00000000 0.83217700 0.06203700 1.0
Mn Mn11 1 0.50000000 0.66782300 0.93796300 1.0
Si Si12 1 0.50000000 0.22988000 0.75000000 1.0
Si Si13 1 0.00000000 0.27012000 0.25000000 1.0
Si Si14 1 0.00000000 0.72988000 0.75000000 1.0
Si Si15 1 0.50000000 0.77012000 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-4.627333315682252e-16,
4.845916216752024,
5.28742725
],
[
1.9268160013787827,
0.5460797873070907,
1.7624757499999997
],
[
-6.362018566504593e-16,
1.8098018907784257,
6.612548167589
],
[
1.9268160013787825,
3.5821941132806883,
0.4373548324110012
],
[... | [
[
3.8536320027575655,
0,
1.0916451004422037e-15
],
[
-1.9268160013787838,
5.391996004059115,
3.5061191292133415e-16
],
[
0,
0,
7.049903
]
] | [
90,
90,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.4697 | 0 | 0 | 63 | 63 | [
"C",
"Mn",
"Si",
"Th"
] |
mvc-13555 | mvc-13555 | CrS2 | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89246970
_cell_length_b 7.89246970
_cell_length_c 7.89246928
_cell_angle_alpha 22.38854802
_cell_angle_beta 22.38854802
_cell_angle_gamma 22.38854813
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrS2
_chemical_formula_sum 'Cr1 S2'
_cell_volume 62.55285859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
S S1 1 0.39728700 0.39728700 0.39728700 1
S S2 1 0.60271300 0.60271300 0.60271300 1
| # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06442995
_cell_length_b 3.06442995
_cell_length_c 23.07482371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrS2
_chemical_formula_sum 'Cr3 S6'
_cell_volume 187.65857781
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr2 1 0.33333333 0.66666667 0.66666667 1.0
S S3 1 0.33333333 0.66666667 0.06395367 1.0
S S4 1 0.33333333 0.66666667 0.26937967 1.0
S S5 1 0.00000000 0.00000000 0.39728700 1.0
S S6 1 0.00000000 0.00000000 0.60271300 1.0
S S7 1 0.66666667 0.33333333 0.73062033 1.0
S S8 1 0.66666667 0.33333333 0.93604633 1.0
| [
[
0,
0,
0
],
[
1.7680559849423934,
1.0474448521255872,
6.850917596196186
],
[
2.682268301889024,
1.5890492997736378,
2.231385141043203
]
] | [
[
3.006127862427157,
0,
0.5949167286196932
],
[
1.44419642440426,
2.6364941518992255,
0.5949167286196931
],
[
0,
0,
7.89246928
]
] | [
24,
16,
16
] | [
1,
1,
1
] | -0.816723 | 0 | 0.053097 | 166 | 166 | [
"Cr",
"S"
] |
mp-31212 | mp-31212 | K2MgF4 | # generated using pymatgen
data_K2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25949424
_cell_length_b 7.25949424
_cell_length_c 7.25949424
_cell_angle_alpha 147.72709800
_cell_angle_beta 147.72709800
_cell_angle_gamma 46.28838787
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgF4
_chemical_formula_sum 'K2 Mg1 F4'
_cell_volume 108.69196622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64816500 0.64816500 0.00000000 1
K K1 1 0.35183500 0.35183500 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.00000000 0.50000000 0.50000000 1
F F5 1 0.84788700 0.84788700 0.00000000 1
F F6 1 0.15211300 0.15211300 0.00000000 1
| # generated using pymatgen
data_K2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03520200
_cell_length_b 4.03520200
_cell_length_c 13.35048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgF4
_chemical_formula_sum 'K4 Mg2 F8'
_cell_volume 217.38393233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.85183500 1.0
K K1 1 0.00000000 0.00000000 0.64816500 1.0
K K2 1 0.00000000 0.00000000 0.35183500 1.0
K K3 1 0.50000000 0.50000000 0.14816500 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.50000000 0.00000000 0.00000000 1.0
F F7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.50000000 0.50000000 0.65211300 1.0
F F9 1 0.00000000 0.00000000 0.84788700 1.0
F F10 1 0.00000000 0.50000000 0.50000000 1.0
F F11 1 0.50000000 0.00000000 0.50000000 1.0
F F12 1 0.00000000 0.00000000 0.15211300 1.0
F F13 1 0.50000000 0.50000000 0.34788700 1.0
| [
[
2.3021211094175653,
2.503615591402962,
0.6973888335549939
],
[
1.2496305424265874,
1.359005178621587,
4.319131634976004
],
[
0,
0,
0
],
[
1.6136390169192671,
3.862620770024551,
5.577263911307385
],
[
3.713988460846961,
1.9313103850122755,
... | [
[
3.8762252698497703,
0,
-1.1214868855527742
],
[
-0.324473618005618,
3.862620770024551,
-1.1214868859162292
],
[
0,
0,
7.259494240000001
]
] | [
19,
19,
12,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.379465 | 6.4537 | 0 | 139 | 139 | [
"K",
"Mg",
"F"
] |
mp-865302 | mp-865302 | Tm2CdIn | # generated using pymatgen
data_Tm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24326891
_cell_length_b 5.24326891
_cell_length_c 5.24326891
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CdIn
_chemical_formula_sum 'Tm2 Cd1 In1'
_cell_volume 101.92750579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41510200
_cell_length_b 7.41510200
_cell_length_c 7.41510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CdIn
_chemical_formula_sum 'Tm8 Cd4 In4'
_cell_volume 407.71002378
_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 0.75000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.5136013583110475,
1.070277784474911,
2.6216344549999997
],
[
4.540804074933143,
3.2108333534247335,
7.864903364999999
],
[
3.027202716622095,
2.140555568949822,
5.243268909999999
],
[
0,
0,
0
]
] | [
[
4.540804074933144,
0,
2.6216344549999997
],
[
1.513601358311047,
4.281111137899646,
2.6216344549999997
],
[
0,
0,
5.24326891
]
] | [
69,
69,
48,
49
] | [
1,
1,
1
] | -0.376798 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"Tm"
] |
mp-569894 | mp-569894 | La4B4Cl5 | # generated using pymatgen
data_La4B4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66856347
_cell_length_b 8.66856347
_cell_length_c 9.37609022
_cell_angle_alpha 60.42926614
_cell_angle_beta 60.42926614
_cell_angle_gamma 28.63382471
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4B4Cl5
_chemical_formula_sum 'La4 B4 Cl5'
_cell_volume 290.55821471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16006200 0.16006200 0.76327300 1
La La1 1 0.56044800 0.56044800 0.20235100 1
La La2 1 0.43955200 0.43955200 0.79764900 1
La La3 1 0.83993800 0.83993800 0.23672700 1
B B4 1 0.02397700 0.02397700 0.07682100 1
B B5 1 0.68536700 0.31463300 0.00000000 1
B B6 1 0.97602300 0.97602300 0.92317900 1
B B7 1 0.31463300 0.68536700 0.00000000 1
Cl Cl8 1 0.24741100 0.24741100 0.15167400 1
Cl Cl9 1 0.00000000 0.00000000 0.50000000 1
Cl Cl10 1 0.35119300 0.35119300 0.44334000 1
Cl Cl11 1 0.64880700 0.64880700 0.55666000 1
Cl Cl12 1 0.75258900 0.75258900 0.84832600 1
| # generated using pymatgen
data_La4B4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.79868399
_cell_length_b 4.28721200
_cell_length_c 9.37609022
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.61825285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4B4Cl5
_chemical_formula_sum 'La8 B8 Cl10'
_cell_volume 581.11642903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33993800 0.50000000 0.76327300 1.0
La La1 1 0.93955200 0.50000000 0.20235100 1.0
La La2 1 0.06044800 0.50000000 0.79764900 1.0
La La3 1 0.66006200 0.50000000 0.23672700 1.0
La La4 1 0.83993800 0.00000000 0.76327300 1.0
La La5 1 0.43955200 0.00000000 0.20235100 1.0
La La6 1 0.56044800 0.00000000 0.79764900 1.0
La La7 1 0.16006200 0.00000000 0.23672700 1.0
B B8 1 0.97602300 0.00000000 0.07682100 1.0
B B9 1 0.00000000 0.31463300 0.00000000 1.0
B B10 1 0.02397700 0.00000000 0.92317900 1.0
B B11 1 0.00000000 0.68536700 0.00000000 1.0
B B12 1 0.47602300 0.50000000 0.07682100 1.0
B B13 1 0.50000000 0.81463300 0.00000000 1.0
B B14 1 0.52397700 0.50000000 0.92317900 1.0
B B15 1 0.50000000 0.18536700 0.00000000 1.0
Cl Cl16 1 0.75258900 0.00000000 0.15167400 1.0
Cl Cl17 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl18 1 0.14880700 0.50000000 0.44334000 1.0
Cl Cl19 1 0.85119300 0.50000000 0.55666000 1.0
Cl Cl20 1 0.24741100 0.00000000 0.84832600 1.0
Cl Cl21 1 0.25258900 0.50000000 0.15167400 1.0
Cl Cl22 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl23 1 0.64880700 0.00000000 0.44334000 1.0
Cl Cl24 1 0.35119300 0.00000000 0.55666000 1.0
Cl Cl25 1 0.74741100 0.50000000 0.84832600 1.0
| [
[
1.8335701854475235,
7.023049185588955,
10.636726115705613
],
[
3.196538491575155,
5.1853088038058806,
5.012606401557834
],
[
2.2428691401964405,
2.476731562185672,
8.947804729907892
],
[
3.605837446324073,
0.6389911804025987,
3.3236850157601108
],
[
... | [
[
4.166604543649606,
0,
1.0097491208937266
],
[
1.2728030881219898,
7.662040365991552,
3.84929894424967
],
[
0,
0,
9.101363066322326
]
] | [
57,
57,
57,
57,
5,
5,
5,
5,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.737934 | 0 | 0 | 12 | 12 | [
"B",
"Cl",
"La"
] |
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