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-1078748 | mp-1078748 | Sr2TaInO6 | # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79278320
_cell_length_b 5.79278320
_cell_length_c 5.83799595
_cell_angle_alpha 59.84899754
_cell_angle_beta 59.84899754
_cell_angle_gamma 60.18609907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaInO6
_chemical_formula_sum 'Sr2 Ta1 In1 O6'
_cell_volume 138.39888844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74878500 0.74878500 0.74192500 1
Sr Sr1 1 0.25121500 0.25121500 0.25807500 1
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.73846400 0.73846400 0.18142200 1
O O5 1 0.26153600 0.26153600 0.81857800 1
O O6 1 0.30321000 0.78402200 0.69454900 1
O O7 1 0.21597800 0.69679000 0.30545100 1
O O8 1 0.69679000 0.21597800 0.30545100 1
O O9 1 0.78402200 0.30321000 0.69454900 1
| # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02397399
_cell_length_b 5.80907000
_cell_length_c 5.83799595
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.48774682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaInO6
_chemical_formula_sum 'Sr4 Ta2 In2 O12'
_cell_volume 276.79777646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74878500 0.00000000 0.25807500 1.0
Sr Sr1 1 0.75121500 0.50000000 0.74192500 1.0
Sr Sr2 1 0.24878500 0.50000000 0.25807500 1.0
Sr Sr3 1 0.25121500 0.00000000 0.74192500 1.0
Ta Ta4 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.23846400 0.50000000 0.81857800 1.0
O O9 1 0.26153600 0.00000000 0.18142200 1.0
O O10 1 0.04361600 0.74040600 0.30545100 1.0
O O11 1 0.95638400 0.74040600 0.69454900 1.0
O O12 1 0.45638400 0.75959400 0.69454900 1.0
O O13 1 0.54361600 0.75959400 0.30545100 1.0
O O14 1 0.73846400 0.00000000 0.81857800 1.0
O O15 1 0.76153600 0.50000000 0.18142200 1.0
O O16 1 0.54361600 0.24040600 0.30545100 1.0
O O17 1 0.45638400 0.24040600 0.69454900 1.0
O O18 1 0.95638400 0.25959400 0.69454900 1.0
O O19 1 0.04361600 0.25959400 0.30545100 1.0
| [
[
1.634111444345069,
1.1889382763131393,
2.8903571094167737
],
[
0.06593793111548417,
3.543813654555397,
0.003934573177201921
],
[
3.3699803036904155,
2.3663759654342678,
0.019242485274068043
],
[
0,
0,
0
],
[
3.762649672995165,
1.2377850089916... | [
[
5.039911231920278,
0,
-2.8558067120458395
],
[
-3.3398618564597236,
4.732751930868536,
-0.05214540083072016
],
[
0,
0,
5.8022437954705355
]
] | [
38,
38,
73,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.096884 | 3.956 | 0.00489 | 12 | 12 | [
"In",
"O",
"Sr",
"Ta"
] |
mp-10098 | mp-10098 | YGeAu | # generated using pymatgen
data_YGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48212155
_cell_length_b 4.48212155
_cell_length_c 7.36955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999342
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGeAu
_chemical_formula_sum 'Y2 Ge2 Au2'
_cell_volume 128.21517258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.53421300 1
Y Y1 1 0.00000000 0.00000000 0.03421300 1
Ge Ge2 1 0.66666700 0.33333300 0.32740500 1
Ge Ge3 1 0.33333300 0.66666700 0.82740500 1
Au Au4 1 0.33333300 0.66666700 0.24748200 1
Au Au5 1 0.66666700 0.33333300 0.74748200 1
| # generated using pymatgen
data_YGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48212155
_cell_length_b 4.48212155
_cell_length_c 7.36955900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGeAu
_chemical_formula_sum 'Y2 Ge2 Au2'
_cell_volume 128.21516384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.53421300 1.0
Y Y1 1 0.00000000 0.00000000 0.03421300 1.0
Ge Ge2 1 0.66666667 0.33333333 0.32740500 1.0
Ge Ge3 1 0.33333333 0.66666667 0.82740500 1.0
Au Au4 1 0.33333333 0.66666667 0.24748200 1.0
Au Au5 1 0.66666667 0.33333333 0.74748200 1.0
| [
[
0,
0,
3.4326447779329996
],
[
0,
0,
7.117424277932999
],
[
1.3411886785566828e-15,
2.5877539976433215,
4.956728535605001
],
[
2.241060997888428,
1.293876998821661,
1.2719490356050014
],
[
2.241060997888428,
1.293876998821661,
5.5457257995... | [
[
4.482121995776855,
0,
1.2696818255538683e-15
],
[
-2.2410609978884257,
3.8816309964649824,
2.7445079047984364e-16
],
[
0,
0,
7.369559
]
] | [
39,
39,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.837038 | 0 | 0 | 186 | 186 | [
"Au",
"Ge",
"Y"
] |
mp-997504 | mp-997504 | Cu3OF5 | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80440636
_cell_length_b 5.52355361
_cell_length_c 5.39306736
_cell_angle_alpha 71.10849957
_cell_angle_beta 106.98041543
_cell_angle_gamma 105.56887341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 206.45361288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.66294200 0.62282100 0.69782500 1
Cu Cu1 1 0.82119500 0.32354100 0.31649600 1
Cu Cu2 1 0.17880500 0.67645900 0.68350400 1
Cu Cu3 1 0.33705800 0.37717900 0.30217500 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.65852800 0.32786200 0.98551200 1
O O7 1 0.34147200 0.67213800 0.01448800 1
F F8 1 0.99412200 0.76618300 0.79776200 1
F F9 1 0.69290900 0.85535600 0.90942700 1
F F10 1 0.65522800 0.91933000 0.39444200 1
F F11 1 0.97943700 0.28169400 0.67603900 1
F F12 1 0.65434200 0.43242100 0.45201400 1
F F13 1 0.34565800 0.56757900 0.54798600 1
F F14 1 0.02056300 0.71830600 0.32396100 1
F F15 1 0.34477200 0.08067000 0.60555800 1
F F16 1 0.30709100 0.14464400 0.09057300 1
F F17 1 0.00587800 0.23381700 0.20223800 1
| # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39306736
_cell_length_b 5.52355361
_cell_length_c 7.80440636
_cell_angle_alpha 74.43112659
_cell_angle_beta 73.01958457
_cell_angle_gamma 71.10849957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 206.45361292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.69782500 0.62282100 0.33705800 1.0
Cu Cu1 1 0.31649600 0.32354100 0.17880500 1.0
Cu Cu2 1 0.68350400 0.67645900 0.82119500 1.0
Cu Cu3 1 0.30217500 0.37717900 0.66294200 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.98551200 0.32786200 0.34147200 1.0
O O7 1 0.01448800 0.67213800 0.65852800 1.0
F F8 1 0.79776200 0.76618300 0.00587800 1.0
F F9 1 0.90942700 0.85535600 0.30709100 1.0
F F10 1 0.39444200 0.91933000 0.34477200 1.0
F F11 1 0.67603900 0.28169400 0.02056300 1.0
F F12 1 0.45201400 0.43242100 0.34565800 1.0
F F13 1 0.54798600 0.56757900 0.65434200 1.0
F F14 1 0.32396100 0.71830600 0.97943700 1.0
F F15 1 0.60555800 0.08067000 0.65522800 1.0
F F16 1 0.09057300 0.14464400 0.69290900 1.0
F F17 1 0.20223800 0.23381700 0.99412200 1.0
| [
[
4.482028634431905,
3.194245876751131,
4.652957833814249
],
[
2.091003157031731,
1.6593363184766374,
2.373603945814717
],
[
4.484178805726831,
3.46933769340018,
8.488322368845502
],
[
2.093153328326658,
1.934428135125686,
6.208968480845968
],
[
5.... | [
[
5.157954631815025,
0,
1.5750173223286457
],
[
1.4172273309435375,
5.128674011876817,
1.482502632331572
],
[
0,
0,
7.80440636
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.614362 | 0 | 0.012134 | 2 | 2 | [
"Cu",
"F",
"O"
] |
mp-22329 | mp-22329 | NaNd2OsO6 | # generated using pymatgen
data_NaNd2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98701300
_cell_length_b 5.57089900
_cell_length_c 9.70572467
_cell_angle_alpha 56.01204275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNd2OsO6
_chemical_formula_sum 'Na2 Nd4 Os2 O12'
_cell_volume 268.41032851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.07168900 0.77561100 0.74617700 1
Nd Nd3 1 0.57168900 0.22438900 0.75382300 1
Nd Nd4 1 0.42831100 0.77561100 0.24617700 1
Nd Nd5 1 0.92831100 0.22438900 0.25382300 1
Os Os6 1 0.50000000 0.50000000 0.00000000 1
Os Os7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.71839900 0.73407500 0.42866800 1
O O9 1 0.21839900 0.26592500 0.07133200 1
O O10 1 0.28160100 0.26592500 0.57133200 1
O O11 1 0.78160100 0.73407500 0.92866800 1
O O12 1 0.05294600 0.60620000 0.27001300 1
O O13 1 0.55294600 0.39380000 0.22998700 1
O O14 1 0.94705400 0.39380000 0.72998700 1
O O15 1 0.44705400 0.60620000 0.77001300 1
O O16 1 0.32707200 0.84640500 0.94691000 1
O O17 1 0.82707200 0.15359500 0.55309000 1
O O18 1 0.67292800 0.15359500 0.05309000 1
O O19 1 0.17292800 0.84640500 0.44691000 1
| # generated using pymatgen
data_NaNd2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57089900
_cell_length_b 5.98701300
_cell_length_c 9.70572467
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.98795725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNd2OsO6
_chemical_formula_sum 'Na2 Nd4 Os2 O12'
_cell_volume 268.41032845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.22438900 0.92831100 0.74617700 1.0
Nd Nd3 1 0.77561100 0.42831100 0.75382300 1.0
Nd Nd4 1 0.22438900 0.57168900 0.24617700 1.0
Nd Nd5 1 0.77561100 0.07168900 0.25382300 1.0
Os Os6 1 0.50000000 0.50000000 0.00000000 1.0
Os Os7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.26592500 0.28160100 0.42866800 1.0
O O9 1 0.73407500 0.78160100 0.07133200 1.0
O O10 1 0.73407500 0.71839900 0.57133200 1.0
O O11 1 0.26592500 0.21839900 0.92866800 1.0
O O12 1 0.39380000 0.94705400 0.27001300 1.0
O O13 1 0.60620000 0.44705400 0.22998700 1.0
O O14 1 0.60620000 0.05294600 0.72998700 1.0
O O15 1 0.39380000 0.55294600 0.77001300 1.0
O O16 1 0.15359500 0.67292800 0.94691000 1.0
O O17 1 0.84640500 0.17292800 0.55309000 1.0
O O18 1 0.84640500 0.32707200 0.05309000 1.0
O O19 1 0.15359500 0.82707200 0.44691000 1.0
| [
[
2.784996109221855,
2.9935065,
3.974175325030437
],
[
0,
0,
0
],
[
2.6636371187664025,
5.5578100250430005,
1.9949207630883006
],
[
0.12135899045545157,
2.564303525043,
1.9792545619421378
],
[
5.448633227988259,
3.422709474957,
5.9690960881... | [
[
5.56999221844371,
0,
-0.10051047048697195
],
[
-3.6659881534517965e-16,
5.987013,
3.6659881534517965e-16
],
[
0,
0,
8.048861120547846
]
] | [
11,
11,
60,
60,
60,
60,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.748221 | 0.5585 | 0 | 14 | 14 | [
"Na",
"Nd",
"O",
"Os"
] |
mp-2861 | mp-2861 | CaTl | # generated using pymatgen
data_CaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90775900
_cell_length_b 3.90775900
_cell_length_c 3.90775900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl
_chemical_formula_sum 'Ca1 Tl1'
_cell_volume 59.67374800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90775900
_cell_length_b 3.90775900
_cell_length_c 3.90775900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl
_chemical_formula_sum 'Ca1 Tl1'
_cell_volume 59.67374800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9538794999999998,
1.9538795,
1.9538795000000002
]
] | [
[
3.907759,
0,
2.392812275594631e-16
],
[
-2.392812275594631e-16,
3.907759,
2.392812275594631e-16
],
[
0,
0,
3.907759
]
] | [
20,
81
] | [
1,
1,
1
] | -0.445392 | 0 | 0 | 221 | 221 | [
"Ca",
"Tl"
] |
mp-1228129 | mp-1228129 | Ba4InSbO8 | # generated using pymatgen
data_Ba4InSbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35162560
_cell_length_b 7.35162560
_cell_length_c 6.00486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87158249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4InSbO8
_chemical_formula_sum 'Ba4 In1 Sb1 O8'
_cell_volume 241.66744769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35429700 0.64570300 0.00000000 1
Ba Ba1 1 0.85485900 0.14514100 0.50000000 1
Ba Ba2 1 0.14514100 0.85485900 0.50000000 1
Ba Ba3 1 0.64570300 0.35429700 0.00000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.26133900 0.26133900 0.73605900 1
O O7 1 0.73866100 0.73866100 0.26394100 1
O O8 1 0.73866100 0.73866100 0.73605900 1
O O9 1 0.26133900 0.26133900 0.26394100 1
O O10 1 0.15969900 0.84030100 0.00000000 1
O O11 1 0.65267700 0.34732300 0.50000000 1
O O12 1 0.34732300 0.65267700 0.50000000 1
O O13 1 0.84030100 0.15969900 0.00000000 1
| # generated using pymatgen
data_Ba4InSbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99540000
_cell_length_b 13.42537801
_cell_length_c 6.00486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4InSbO8
_chemical_formula_sum 'Ba8 In2 Sb2 O16'
_cell_volume 483.33489590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64570300 0.00000000 1.0
Ba Ba1 1 0.50000000 0.64514100 0.50000000 1.0
Ba Ba2 1 0.00000000 0.85485900 0.50000000 1.0
Ba Ba3 1 0.50000000 0.85429700 0.00000000 1.0
Ba Ba4 1 0.50000000 0.14570300 0.00000000 1.0
Ba Ba5 1 0.00000000 0.14514100 0.50000000 1.0
Ba Ba6 1 0.50000000 0.35485900 0.50000000 1.0
Ba Ba7 1 0.00000000 0.35429700 0.00000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.26133900 0.00000000 0.73605900 1.0
O O13 1 0.73866100 0.00000000 0.26394100 1.0
O O14 1 0.73866100 0.00000000 0.73605900 1.0
O O15 1 0.26133900 0.00000000 0.26394100 1.0
O O16 1 0.00000000 0.84030100 0.00000000 1.0
O O17 1 0.50000000 0.84732300 0.50000000 1.0
O O18 1 0.00000000 0.65267700 0.50000000 1.0
O O19 1 0.50000000 0.65969900 0.00000000 1.0
O O20 1 0.76133900 0.50000000 0.73605900 1.0
O O21 1 0.23866100 0.50000000 0.26394100 1.0
O O22 1 0.23866100 0.50000000 0.73605900 1.0
O O23 1 0.76133900 0.50000000 0.26394100 1.0
O O24 1 0.50000000 0.34030100 0.00000000 1.0
O O25 1 0.00000000 0.34732300 0.50000000 1.0
O O26 1 0.50000000 0.15267700 0.50000000 1.0
O O27 1 0.00000000 0.15969900 0.00000000 1.0
| [
[
1.939540194974862,
6.004868,
4.343173143760869
],
[
4.679783886219794,
3.002434,
3.127719837591267
],
[
0.794550344594638,
3.002434,
1.7792205219310246
],
[
3.534794035839572,
6.004868,
0.563767215761423
],
[
0,
0,
0
],
[
2.737167... | [
[
5.4743342308144305,
0,
-2.444685240477709
],
[
2.2990049665988073e-15,
6.004868,
3.6769211877511844e-16
],
[
0,
0,
7.3516256
]
] | [
56,
56,
56,
56,
49,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68042 | 2.3802 | 0 | 65 | 65 | [
"Ba",
"In",
"O",
"Sb"
] |
mp-1176529 | mp-1176529 | Mn3TeO6 | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36581478
_cell_length_b 5.51957575
_cell_length_c 7.94737876
_cell_angle_alpha 90.05950640
_cell_angle_beta 90.35639548
_cell_angle_gamma 90.00091749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn6 Te2 O12'
_cell_volume 235.37300404
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99942300 0.99899100 0.50021200 1
Mn Mn1 1 0.50032600 0.50073700 0.99784400 1
Mn Mn2 1 0.98834600 0.45275300 0.26141600 1
Mn Mn3 1 0.01256900 0.54673500 0.73692200 1
Mn Mn4 1 0.48774500 0.04578400 0.76173600 1
Mn Mn5 1 0.51246700 0.95331500 0.23637500 1
Te Te6 1 0.99990700 0.00095500 0.00044700 1
Te Te7 1 0.49991000 0.49906500 0.49966900 1
O O8 1 0.12793200 0.07962800 0.22774000 1
O O9 1 0.37276200 0.57959800 0.27265500 1
O O10 1 0.62714500 0.41989500 0.72734300 1
O O11 1 0.87214200 0.92075700 0.77332100 1
O O12 1 0.16870000 0.29171700 0.91538000 1
O O13 1 0.32998700 0.78900100 0.58594300 1
O O14 1 0.66921500 0.20834000 0.41489900 1
O O15 1 0.82958600 0.71150400 0.08596800 1
O O16 1 0.19658700 0.32047800 0.55151100 1
O O17 1 0.30362200 0.82290800 0.94857600 1
O O18 1 0.69792400 0.18102000 0.05305000 1
O O19 1 0.80370600 0.67681800 0.44899200 1
| # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36581478
_cell_length_b 5.51957575
_cell_length_c 9.56150009
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.78096213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn6 Te2 O12'
_cell_volume 235.37313115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.77292050 0.45275300 0.76135800 1.0
Mn Mn3 1 0.22707950 0.54724700 0.23864200 1.0
Mn Mn4 1 0.77292050 0.04724700 0.26135800 1.0
Mn Mn5 1 0.22707950 0.95275300 0.73864200 1.0
Te Te6 1 0.50000000 0.00000000 0.50000000 1.0
Te Te7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.59965850 0.07962800 0.72768200 1.0
O O9 1 0.40034150 0.57962800 0.77231800 1.0
O O10 1 0.59965850 0.42037200 0.22768200 1.0
O O11 1 0.40034150 0.92037200 0.27231800 1.0
O O12 1 0.24653050 0.29171700 0.41532200 1.0
O O13 1 0.75346950 0.79171700 0.08467800 1.0
O O14 1 0.24653050 0.20828300 0.91532200 1.0
O O15 1 0.75346950 0.70828300 0.58467800 1.0
O O16 1 0.85477450 0.32047800 0.05145300 1.0
O O17 1 0.14522550 0.82047800 0.44854700 1.0
O O18 1 0.85477450 0.17952200 0.55145300 1.0
O O19 1 0.14522550 0.67952200 0.94854700 1.0
| [
[
0.0032199363647800734,
5.5140035228239075,
3.9777120275984843
],
[
2.68116837968074,
2.763854311008082,
0.0033276084508623988
],
[
0.06258815802087467,
2.499003131128401,
5.872013244995062
],
[
5.2983371729985596,
3.0177436193630665,
2.0609575714321
],... | [
[
5.36571097377652,
0,
-0.033376625963064774
],
[
0.0001240462956230385,
5.519572771750604,
0.005732534335929746
],
[
0,
0,
7.94737876
]
] | [
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.882692 | 0.5862 | 0.037561 | 14 | 14 | [
"Mn",
"O",
"Te"
] |
mp-1186458 | mp-1186458 | PaInRu2 | # generated using pymatgen
data_PaInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73363018
_cell_length_b 4.73363018
_cell_length_c 4.73363018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaInRu2
_chemical_formula_sum 'Pa1 In1 Ru2'
_cell_volume 75.00115954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PaInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69436400
_cell_length_b 6.69436400
_cell_length_c 6.69436400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaInRu2
_chemical_formula_sum 'Pa4 In4 Ru8'
_cell_volume 300.00463814
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.732962658667137,
1.932496428673148,
4.733630179999999
],
[
4.099443988000705,
2.8987446430097226,
7.100445269999999
],
[
1.3664813293335683,
0.9662482143365743,
2.3668150899999993
]
] | [
[
4.099443988000705,
0,
2.3668150899999993
],
[
1.3664813293335676,
3.864992857346297,
2.3668150899999993
],
[
0,
0,
4.73363018
]
] | [
91,
49,
44,
44
] | [
1,
1,
1
] | -0.370408 | 0 | 0 | 225 | 225 | [
"In",
"Pa",
"Ru"
] |
mp-561072 | mp-561072 | Sr2DySbO6 | # generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92359800
_cell_length_b 5.86820500
_cell_length_c 10.16983640
_cell_angle_alpha 54.97925776
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DySbO6
_chemical_formula_sum 'Sr4 Dy2 Sb2 O12'
_cell_volume 289.50709355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46697400 0.24181600 0.25052300 1
Sr Sr1 1 0.03302600 0.24181600 0.75052300 1
Sr Sr2 1 0.53302600 0.75818400 0.74947700 1
Sr Sr3 1 0.96697400 0.75818400 0.24947700 1
Dy Dy4 1 0.50000000 0.50000000 0.50000000 1
Dy Dy5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.47903900 0.31233700 0.76431600 1
O O9 1 0.22629200 0.15566600 0.04173000 1
O O10 1 0.29952500 0.76709700 0.96049000 1
O O11 1 0.72629200 0.84433400 0.45827000 1
O O12 1 0.70047500 0.23290300 0.03951000 1
O O13 1 0.52096100 0.68766300 0.23568400 1
O O14 1 0.20047500 0.76709700 0.46049000 1
O O15 1 0.27370800 0.15566600 0.54173000 1
O O16 1 0.77370800 0.84433400 0.95827000 1
O O17 1 0.97903900 0.68766300 0.73568400 1
O O18 1 0.02096100 0.31233700 0.26431600 1
O O19 1 0.79952500 0.23290300 0.53951000 1
| # generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86820500
_cell_length_b 5.92359800
_cell_length_c 10.16983640
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.02074224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DySbO6
_chemical_formula_sum 'Sr4 Dy2 Sb2 O12'
_cell_volume 289.50709361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75818400 0.53302600 0.25052300 1.0
Sr Sr1 1 0.75818400 0.96697400 0.75052300 1.0
Sr Sr2 1 0.24181600 0.46697400 0.74947700 1.0
Sr Sr3 1 0.24181600 0.03302600 0.24947700 1.0
Dy Dy4 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.68766300 0.52096100 0.76431600 1.0
O O9 1 0.84433400 0.77370800 0.04173000 1.0
O O10 1 0.23290300 0.70047500 0.96049000 1.0
O O11 1 0.15566600 0.27370800 0.45827000 1.0
O O12 1 0.76709700 0.29952500 0.03951000 1.0
O O13 1 0.31233700 0.47903900 0.23568400 1.0
O O14 1 0.23290300 0.79952500 0.46049000 1.0
O O15 1 0.84433400 0.72629200 0.54173000 1.0
O O16 1 0.15566600 0.22629200 0.95827000 1.0
O O17 1 0.31233700 0.02096100 0.73568400 1.0
O O18 1 0.68766300 0.97903900 0.26431600 1.0
O O19 1 0.76709700 0.20047500 0.53951000 1.0
| [
[
2.8891248413941764,
2.766166252452,
6.253192239511927
],
[
5.823205669232492,
0.195632747548,
2.1001737232513906
],
[
2.9790368142824533,
3.1574317475480003,
2.097953766462752
],
[
0.04495598644413783,
5.727965252452,
6.250972282723287
],
[
-1.81... | [
[
5.86816165567663,
0,
0.022554486726804223
],
[
-3.627157665067832e-16,
5.923598,
3.627157665067832e-16
],
[
0,
0,
8.328591519247874
]
] | [
38,
38,
38,
38,
66,
66,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111958 | 3.6676 | 0 | 14 | 14 | [
"Dy",
"O",
"Sb",
"Sr"
] |
mp-1205598 | mp-1205598 | Ba2PuMnO6 | # generated using pymatgen
data_Ba2PuMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00661755
_cell_length_b 6.00661755
_cell_length_c 6.00661755
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PuMnO6
_chemical_formula_sum 'Ba2 Pu1 Mn1 O6'
_cell_volume 153.24098811
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pu Pu2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74599300 0.25400700 0.25400700 1
O O5 1 0.25400700 0.74599300 0.74599300 1
O O6 1 0.25400700 0.74599300 0.25400700 1
O O7 1 0.74599300 0.25400700 0.74599300 1
O O8 1 0.25400700 0.25400700 0.74599300 1
O O9 1 0.74599300 0.74599300 0.25400700 1
| # generated using pymatgen
data_Ba2PuMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49464000
_cell_length_b 8.49464000
_cell_length_c 8.49464000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PuMnO6
_chemical_formula_sum 'Ba8 Pu4 Mn4 O24'
_cell_volume 612.96395314
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pu Pu8 1 0.00000000 0.50000000 0.00000000 1.0
Pu Pu9 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu10 1 0.50000000 0.50000000 0.50000000 1.0
Pu Pu11 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn14 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.25400700 0.00000000 1.0
O O17 1 0.00000000 0.74599300 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.75400700 1.0
O O19 1 0.00000000 0.50000000 0.24599300 1.0
O O20 1 0.75400700 0.50000000 0.00000000 1.0
O O21 1 0.74599300 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.75400700 0.50000000 1.0
O O23 1 0.00000000 0.24599300 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.25400700 1.0
O O25 1 0.00000000 0.00000000 0.74599300 1.0
O O26 1 0.75400700 0.00000000 0.50000000 1.0
O O27 1 0.74599300 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.25400700 0.50000000 1.0
O O29 1 0.50000000 0.74599300 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.25400700 1.0
O O31 1 0.50000000 0.50000000 0.74599300 1.0
O O32 1 0.25400700 0.50000000 0.50000000 1.0
O O33 1 0.24599300 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.75400700 0.00000000 1.0
O O35 1 0.50000000 0.24599300 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.75400700 1.0
O O37 1 0.50000000 0.00000000 0.24599300 1.0
O O38 1 0.25400700 0.00000000 0.00000000 1.0
O O39 1 0.24599300 0.50000000 0.00000000 1.0
| [
[
5.201883389117446,
3.6782870193866053,
9.009926325
],
[
1.7339611297058157,
1.2260956731288695,
3.0033087750000007
],
[
3.467922259411631,
2.452191346257737,
6.00661755
],
[
0,
0,
0
],
[
2.614837659052185,
3.658635157937696,
4.52903167902... | [
[
5.201883389117446,
0,
3.0033087749999994
],
[
1.733961129705815,
4.904382692515473,
3.0033087750000003
],
[
0,
0,
6.00661755
]
] | [
56,
56,
94,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.016266 | 0 | 0 | 225 | 225 | [
"Ba",
"Mn",
"O",
"Pu"
] |
mp-1206309 | mp-1206309 | ErCr2Si2C | # generated using pymatgen
data_ErCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95990100
_cell_length_b 3.95990100
_cell_length_c 5.20675400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCr2Si2C
_chemical_formula_sum 'Er1 Cr2 Si2 C1'
_cell_volume 81.64615107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.27037800 1
Si Si4 1 0.50000000 0.50000000 0.72962200 1
C C5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ErCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95990100
_cell_length_b 3.95990100
_cell_length_c 5.20675400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCr2Si2C
_chemical_formula_sum 'Er1 Cr2 Si2 C1'
_cell_volume 81.64615107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1.0
Si Si3 1 0.50000000 0.50000000 0.27037800 1.0
Si Si4 1 0.50000000 0.50000000 0.72962200 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
2.603377
],
[
-1.2123700211476007e-16,
1.9799505,
1.2123700211476007e-16
],
[
1.9799505,
0,
1.2123700211476007e-16
],
[
1.9799504999999997,
1.9799505,
1.4077917330120002
],
[
1.9799504999999997,
1.9799505,
3.798962266988
],
[
... | [
[
3.959901,
0,
2.4247400422952014e-16
],
[
-2.4247400422952014e-16,
3.959901,
2.4247400422952014e-16
],
[
0,
0,
5.206754
]
] | [
68,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.430528 | 0 | 0 | 123 | 123 | [
"C",
"Cr",
"Er",
"Si"
] |
mp-1215558 | mp-1215558 | ZnAg2GeS4 | # generated using pymatgen
data_ZnAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67128811
_cell_length_b 6.67128811
_cell_length_c 6.67128811
_cell_angle_alpha 128.48011773
_cell_angle_beta 128.48011773
_cell_angle_gamma 75.84853701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg2GeS4
_chemical_formula_sum 'Zn1 Ag2 Ge1 S4'
_cell_volume 176.95041939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.08847800 0.11631800 0.45001700 1
S S5 1 0.66630100 0.63846100 0.54998300 1
S S6 1 0.88368200 0.33369900 0.97216000 1
S S7 1 0.36153900 0.91152200 0.02784000 1
| # generated using pymatgen
data_ZnAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79870400
_cell_length_b 5.79870400
_cell_length_c 10.52494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg2GeS4
_chemical_formula_sum 'Zn2 Ag4 Ge2 S8'
_cell_volume 353.90083863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.26107150 0.28891150 0.37738950 1.0
S S9 1 0.73892850 0.71108850 0.37738950 1.0
S S10 1 0.78891150 0.23892850 0.12261050 1.0
S S11 1 0.21108850 0.76107150 0.12261050 1.0
S S12 1 0.76107150 0.78891150 0.87738950 1.0
S S13 1 0.23892850 0.21108850 0.87738950 1.0
S S14 1 0.28891150 0.73892850 0.62261050 1.0
S S15 1 0.71108850 0.26107150 0.62261050 1.0
| [
[
3.6128081478382046,
1.2697201381359053,
0.8155184431826061
],
[
2.0031709897572716,
2.539440276271811,
-2.520125612106004
],
[
0.3935338316763381,
3.8091604144077174,
0.8155184426053825
],
[
0,
0,
0
],
[
-0.3143630301024908,
3.242667156457554... | [
[
5.2224453059191385,
0,
-2.5201256115287824
],
[
-1.216103326404595,
5.078880552543623,
-2.5201256126832283
],
[
0,
0,
6.671288109999999
]
] | [
30,
47,
47,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.632685 | 0.9342 | 0 | 82 | 82 | [
"Ag",
"Ge",
"S",
"Zn"
] |
mp-1246087 | mp-1246087 | LiGeN | # generated using pymatgen
data_LiGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01238500
_cell_length_b 3.01243207
_cell_length_c 9.41945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99949409
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGeN
_chemical_formula_sum 'Li2 Ge2 N2'
_cell_volume 74.02638553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66667300 0.33334600 0.74339200 1
Li Li1 1 0.33332700 0.66665400 0.24339200 1
Ge Ge2 1 0.99999700 0.99999300 0.49802300 1
Ge Ge3 1 0.00000300 0.00000700 0.99802300 1
N N4 1 0.33332800 0.66665500 0.60322300 1
N N5 1 0.66667200 0.33334500 0.10322300 1
| # generated using pymatgen
data_LiGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01240854
_cell_length_b 3.01240854
_cell_length_c 9.41945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGeN
_chemical_formula_sum 'Li2 Ge2 N2'
_cell_volume 74.02600814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.74339200 1.0
Li Li1 1 0.33333333 0.66666667 0.24339200 1.0
Ge Ge2 1 0.00000000 0.00000000 0.49802300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.99802300 1.0
N N4 1 0.33333333 0.66666667 0.60322300 1.0
N N5 1 0.66666667 0.33333333 0.10322300 1.0
| [
[
-0.000031379760041121144,
1.739210445150622,
2.417108535072
],
[
1.5062000954266168,
0.8696052225753108,
7.126838035072001
],
[
-1.5062477926005682,
2.608805232463262,
4.728351770443001
],
[
3.012416508267143,
0.000010435262670903731,
0.01862227044300091... | [
[
3.0124315706132747,
0,
8.533524119906152e-16
],
[
-1.5062628549466996,
2.6088156677259327,
1.8445826460871677e-16
],
[
0,
0,
9.419459
]
] | [
3,
3,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.420557 | 0 | 0.055751 | 186 | 186 | [
"Ge",
"Li",
"N"
] |
mp-1222686 | mp-1222686 | LiCuRu2(RhO4)2 | # generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14588261
_cell_length_b 6.14588261
_cell_length_c 6.14588261
_cell_angle_alpha 125.16103615
_cell_angle_beta 118.74297299
_cell_angle_gamma 86.74627335
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuRu2(RhO4)2
_chemical_formula_sum 'Li1 Cu1 Ru2 Rh2 O8'
_cell_volume 158.35618612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37991000 0.37991000 0.00000000 1
Cu Cu1 1 0.13196300 0.63196300 0.50000000 1
Ru Ru2 1 0.75002000 0.02724100 0.27722100 1
Ru Ru3 1 0.75002000 0.47279900 0.72277900 1
Rh Rh4 1 0.75160900 0.99893200 0.75267700 1
Rh Rh5 1 0.24625500 0.99893200 0.24732300 1
O O6 1 0.98279700 0.76630800 0.21648900 1
O O7 1 0.54981800 0.76630800 0.78351100 1
O O8 1 0.97838800 0.73917100 0.76078400 1
O O9 1 0.97838800 0.21760400 0.23921600 1
O O10 1 0.48201400 0.23087000 0.25114400 1
O O11 1 0.97972700 0.23087000 0.74885600 1
O O12 1 0.51954500 0.25018700 0.73064200 1
O O13 1 0.51954500 0.78890300 0.26935800 1
| # generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66037800
_cell_length_b 6.26228200
_cell_length_c 8.93484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuRu2(RhO4)2
_chemical_formula_sum 'Li2 Cu2 Ru4 Rh4 O16'
_cell_volume 316.71237211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62009000 1.0
Li Li1 1 0.50000000 0.50000000 0.12009000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.86803700 1.0
Cu Cu3 1 0.00000000 0.50000000 0.36803700 1.0
Ru Ru4 1 0.27722100 0.00000000 0.24998000 1.0
Ru Ru5 1 0.72277900 0.00000000 0.24998000 1.0
Ru Ru6 1 0.77722100 0.50000000 0.74998000 1.0
Ru Ru7 1 0.22277900 0.50000000 0.74998000 1.0
Rh Rh8 1 0.50000000 0.74732300 0.50106800 1.0
Rh Rh9 1 0.50000000 0.25267700 0.50106800 1.0
Rh Rh10 1 0.00000000 0.24732300 0.00106800 1.0
Rh Rh11 1 0.00000000 0.75267700 0.00106800 1.0
O O12 1 0.00000000 0.78351100 0.23369200 1.0
O O13 1 0.00000000 0.21648900 0.23369200 1.0
O O14 1 0.76078350 0.00000000 0.02161250 1.0
O O15 1 0.23921650 0.00000000 0.02161250 1.0
O O16 1 0.50000000 0.24885600 0.26913000 1.0
O O17 1 0.50000000 0.75114400 0.26913000 1.0
O O18 1 0.73064200 0.00000000 0.48045500 1.0
O O19 1 0.26935800 0.00000000 0.48045500 1.0
O O20 1 0.50000000 0.28351100 0.73369200 1.0
O O21 1 0.50000000 0.71648900 0.73369200 1.0
O O22 1 0.26078350 0.50000000 0.52161250 1.0
O O23 1 0.73921650 0.50000000 0.52161250 1.0
O O24 1 0.00000000 0.74885600 0.76913000 1.0
O O25 1 0.00000000 0.25114400 0.76913000 1.0
O O26 1 0.23064200 0.50000000 0.98045500 1.0
O O27 1 0.76935800 0.50000000 0.98045500 1.0
| [
[
2.9351908904450883,
3.1799037605595557,
6.6339173892856005
],
[
4.612015583186241,
4.451408860979591,
9.54756764904242
],
[
2.7893244920377294,
1.281930594050344,
3.507552714352617
],
[
0.5506251588249313,
1.2819305940503436,
2.346155291654091
],
[
... | [
[
5.024484653429628,
0,
2.606613331369936
],
[
1.6551451011315106,
5.12813262681152,
2.955439647824322
],
[
0,
0,
6.145882609533236
]
] | [
3,
29,
44,
44,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.302845 | 0 | 0.042248 | 44 | 44 | [
"Cu",
"Li",
"O",
"Rh",
"Ru"
] |
mp-1102139 | mp-1102139 | NdSb2 | # generated using pymatgen
data_NdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43030914
_cell_length_b 4.43030914
_cell_length_c 18.10271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.67053620
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSb2
_chemical_formula_sum 'Nd4 Sb8'
_cell_volume 355.28928255
_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 0.36369400 0.36369400 0.88913900 1
Nd Nd1 1 0.63630600 0.63630600 0.11086100 1
Nd Nd2 1 0.13630600 0.13630600 0.38913900 1
Nd Nd3 1 0.86369400 0.86369400 0.61086100 1
Sb Sb4 1 0.36700900 0.36700900 0.56383700 1
Sb Sb5 1 0.63299100 0.63299100 0.43616300 1
Sb Sb6 1 0.13299100 0.13299100 0.06383700 1
Sb Sb7 1 0.86700900 0.86700900 0.93616300 1
Sb Sb8 1 0.37368300 0.87368300 0.75000000 1
Sb Sb9 1 0.12631700 0.62631700 0.25000000 1
Sb Sb10 1 0.62631700 0.12631700 0.25000000 1
Sb Sb11 1 0.87368300 0.37368300 0.75000000 1
| # generated using pymatgen
data_NdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22863401
_cell_length_b 6.30195801
_cell_length_c 18.10271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSb2
_chemical_formula_sum 'Nd8 Sb16'
_cell_volume 710.57856659
_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
Nd Nd0 1 0.36369400 0.00000000 0.88913900 1.0
Nd Nd1 1 0.63630600 0.00000000 0.11086100 1.0
Nd Nd2 1 0.13630600 0.00000000 0.38913900 1.0
Nd Nd3 1 0.86369400 0.00000000 0.61086100 1.0
Nd Nd4 1 0.86369400 0.50000000 0.88913900 1.0
Nd Nd5 1 0.13630600 0.50000000 0.11086100 1.0
Nd Nd6 1 0.63630600 0.50000000 0.38913900 1.0
Nd Nd7 1 0.36369400 0.50000000 0.61086100 1.0
Sb Sb8 1 0.36700900 0.00000000 0.56383700 1.0
Sb Sb9 1 0.63299100 0.00000000 0.43616300 1.0
Sb Sb10 1 0.13299100 0.00000000 0.06383700 1.0
Sb Sb11 1 0.86700900 0.00000000 0.93616300 1.0
Sb Sb12 1 0.62368300 0.75000000 0.75000000 1.0
Sb Sb13 1 0.37631700 0.75000000 0.25000000 1.0
Sb Sb14 1 0.37631700 0.25000000 0.25000000 1.0
Sb Sb15 1 0.62368300 0.25000000 0.75000000 1.0
Sb Sb16 1 0.86700900 0.50000000 0.56383700 1.0
Sb Sb17 1 0.13299100 0.50000000 0.43616300 1.0
Sb Sb18 1 0.63299100 0.50000000 0.06383700 1.0
Sb Sb19 1 0.36700900 0.50000000 0.93616300 1.0
Sb Sb20 1 0.12368300 0.25000000 0.75000000 1.0
Sb Sb21 1 0.87631700 0.25000000 0.25000000 1.0
Sb Sb22 1 0.87631700 0.75000000 0.25000000 1.0
Sb Sb23 1 0.12368300 0.75000000 0.75000000 1.0
| [
[
1.5924204059652245,
1.611166512000102,
2.006885420198
],
[
2.786041724191513,
2.8188392400884723,
16.095832579802
],
[
0.5968106591131441,
0.6038363640441852,
11.058244420198
],
[
3.7816514710435927,
3.8261693880443888,
7.044473579802
],
[
1.6069... | [
[
4.43030914,
0,
2.7127819537671315e-16
],
[
-0.05184700984326313,
4.430005752088574,
2.7127819537671315e-16
],
[
0,
0,
18.102718
]
] | [
60,
60,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.926097 | 0 | 0 | 64 | 64 | [
"Nd",
"Sb"
] |
mp-1208030 | mp-1208030 | U3Ni3Bi4 | # generated using pymatgen
data_U3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33191783
_cell_length_b 8.33191783
_cell_length_c 8.33191783
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ni3Bi4
_chemical_formula_sum 'U6 Ni6 Bi8'
_cell_volume 445.25934536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.87500000 0.25000000 1
U U1 1 0.37500000 0.62500000 0.75000000 1
U U2 1 0.87500000 0.25000000 0.12500000 1
U U3 1 0.62500000 0.75000000 0.37500000 1
U U4 1 0.25000000 0.12500000 0.87500000 1
U U5 1 0.75000000 0.37500000 0.62500000 1
Ni Ni6 1 0.62500000 0.37500000 0.25000000 1
Ni Ni7 1 0.87500000 0.12500000 0.75000000 1
Ni Ni8 1 0.37500000 0.25000000 0.62500000 1
Ni Ni9 1 0.12500000 0.75000000 0.87500000 1
Ni Ni10 1 0.25000000 0.62500000 0.37500000 1
Ni Ni11 1 0.75000000 0.87500000 0.12500000 1
Bi Bi12 1 0.33405500 0.33405500 0.33405500 1
Bi Bi13 1 0.16594500 0.50000000 0.00000000 1
Bi Bi14 1 0.00000000 0.16594500 0.50000000 1
Bi Bi15 1 0.83405500 0.83405500 0.83405500 1
Bi Bi16 1 0.50000000 0.00000000 0.16594500 1
Bi Bi17 1 0.66594500 0.50000000 0.00000000 1
Bi Bi18 1 0.50000000 0.00000000 0.66594500 1
Bi Bi19 1 0.00000000 0.66594500 0.50000000 1
| # generated using pymatgen
data_U3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62087000
_cell_length_b 9.62087000
_cell_length_c 9.62087000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ni3Bi4
_chemical_formula_sum 'U12 Ni12 Bi16'
_cell_volume 890.51869200
_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 0.75000000 0.37500000 0.50000000 1.0
U U1 1 0.25000000 0.12500000 0.50000000 1.0
U U2 1 0.37500000 0.50000000 0.75000000 1.0
U U3 1 0.12500000 0.50000000 0.25000000 1.0
U U4 1 0.50000000 0.75000000 0.37500000 1.0
U U5 1 0.50000000 0.25000000 0.12500000 1.0
U U6 1 0.25000000 0.87500000 0.00000000 1.0
U U7 1 0.75000000 0.62500000 0.00000000 1.0
U U8 1 0.87500000 0.00000000 0.25000000 1.0
U U9 1 0.62500000 0.00000000 0.75000000 1.0
U U10 1 0.00000000 0.25000000 0.87500000 1.0
U U11 1 0.00000000 0.75000000 0.62500000 1.0
Ni Ni12 1 0.25000000 0.37500000 0.00000000 1.0
Ni Ni13 1 0.75000000 0.12500000 0.00000000 1.0
Ni Ni14 1 0.37500000 0.00000000 0.25000000 1.0
Ni Ni15 1 0.12500000 0.00000000 0.75000000 1.0
Ni Ni16 1 0.00000000 0.25000000 0.37500000 1.0
Ni Ni17 1 0.00000000 0.75000000 0.12500000 1.0
Ni Ni18 1 0.75000000 0.87500000 0.50000000 1.0
Ni Ni19 1 0.25000000 0.62500000 0.50000000 1.0
Ni Ni20 1 0.87500000 0.50000000 0.75000000 1.0
Ni Ni21 1 0.62500000 0.50000000 0.25000000 1.0
Ni Ni22 1 0.50000000 0.75000000 0.87500000 1.0
Ni Ni23 1 0.50000000 0.25000000 0.62500000 1.0
Bi Bi24 1 0.16702750 0.16702750 0.16702750 1.0
Bi Bi25 1 0.83297250 0.33297250 0.16702750 1.0
Bi Bi26 1 0.16702750 0.83297250 0.33297250 1.0
Bi Bi27 1 0.41702750 0.41702750 0.41702750 1.0
Bi Bi28 1 0.33297250 0.16702750 0.83297250 1.0
Bi Bi29 1 0.08297250 0.58297250 0.91702750 1.0
Bi Bi30 1 0.58297250 0.91702750 0.08297250 1.0
Bi Bi31 1 0.91702750 0.08297250 0.58297250 1.0
Bi Bi32 1 0.66702750 0.66702750 0.66702750 1.0
Bi Bi33 1 0.33297250 0.83297250 0.66702750 1.0
Bi Bi34 1 0.66702750 0.33297250 0.83297250 1.0
Bi Bi35 1 0.91702750 0.91702750 0.91702750 1.0
Bi Bi36 1 0.83297250 0.66702750 0.33297250 1.0
Bi Bi37 1 0.58297250 0.08297250 0.41702750 1.0
Bi Bi38 1 0.08297250 0.41702750 0.58297250 1.0
Bi Bi39 1 0.41702750 0.58297250 0.08297250 1.0
| [
[
3.4367407660978646,
4.251864012860778,
3.4716324286279416
],
[
-1.472888899756229,
5.952609618005088,
2.082979457730881
],
[
6.382518565610321,
0.8503728025721559,
3.4716324281661777
],
[
3.4367407660978646,
2.5511184077164666,
-0.6943264863720595
],
... | [
[
7.855407465366548,
0,
-2.777305944564705
],
[
-3.927703732683275,
6.802982420577244,
-2.777305942717648
],
[
0,
0,
8.33191783
]
] | [
92,
92,
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.137053 | 0.0349 | 0 | 220 | 220 | [
"Bi",
"Ni",
"U"
] |
mp-1222806 | mp-1222806 | LaGdB12 | # generated using pymatgen
data_LaGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13840900
_cell_length_b 4.13840900
_cell_length_c 8.27665900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGdB12
_chemical_formula_sum 'La1 Gd1 B12'
_cell_volume 141.74961315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.19948600 0.50000000 0.24960300 1
B B3 1 0.19948600 0.50000000 0.75039700 1
B B4 1 0.50000000 0.50000000 0.40002700 1
B B5 1 0.50000000 0.50000000 0.90066700 1
B B6 1 0.50000000 0.19948600 0.24960300 1
B B7 1 0.50000000 0.19948600 0.75039700 1
B B8 1 0.50000000 0.50000000 0.09933300 1
B B9 1 0.50000000 0.50000000 0.59997300 1
B B10 1 0.50000000 0.80051400 0.24960300 1
B B11 1 0.50000000 0.80051400 0.75039700 1
B B12 1 0.80051400 0.50000000 0.24960300 1
B B13 1 0.80051400 0.50000000 0.75039700 1
| # generated using pymatgen
data_LaGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13840900
_cell_length_b 4.13840900
_cell_length_c 8.27665900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGdB12
_chemical_formula_sum 'La1 Gd1 B12'
_cell_volume 141.74961315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.19948600 0.50000000 0.24960300 1.0
B B3 1 0.19948600 0.50000000 0.75039700 1.0
B B4 1 0.50000000 0.50000000 0.40002700 1.0
B B5 1 0.50000000 0.50000000 0.90066700 1.0
B B6 1 0.50000000 0.19948600 0.24960300 1.0
B B7 1 0.50000000 0.19948600 0.75039700 1.0
B B8 1 0.50000000 0.50000000 0.09933300 1.0
B B9 1 0.50000000 0.50000000 0.59997300 1.0
B B10 1 0.50000000 0.80051400 0.24960300 1.0
B B11 1 0.50000000 0.80051400 0.75039700 1.0
B B12 1 0.80051400 0.50000000 0.24960300 1.0
B B13 1 0.80051400 0.50000000 0.75039700 1.0
| [
[
0,
0,
4.1383295
],
[
0,
0,
0
],
[
0.825554657774,
2.0692045,
2.065878916377
],
[
0.825554657774,
2.0692045,
6.210780083623001
],
[
2.0692045,
2.0692045,
3.3108870697930004
],
[
2.0692045,
2.0692045,
7.4545136315530005
],... | [
[
4.138409,
0,
2.5340446677062998e-16
],
[
-2.5340446677062998e-16,
4.138409,
2.5340446677062998e-16
],
[
0,
0,
8.276659
]
] | [
57,
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.507554 | 0 | 0.001869 | 123 | 123 | [
"B",
"Gd",
"La"
] |
mp-863111 | mp-863111 | LiV2CrO6 | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46424309
_cell_length_b 5.46601160
_cell_length_c 5.46578323
_cell_angle_alpha 54.88151304
_cell_angle_beta 54.89930550
_cell_angle_gamma 54.88097638
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li1 V2 Cr1 O6'
_cell_volume 101.69688695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28973300 0.28972300 0.28975400 1
V V1 1 0.00282900 0.00288900 0.00258300 1
V V2 1 0.49702300 0.49712900 0.49694900 1
Cr Cr3 1 0.80099200 0.80112100 0.80092100 1
O O4 1 0.10416400 0.71756200 0.39671100 1
O O5 1 0.39672800 0.10413800 0.71744600 1
O O6 1 0.71749000 0.39674500 0.10417400 1
O O7 1 0.22479900 0.61433400 0.85248900 1
O O8 1 0.61449400 0.85254800 0.22461800 1
O O9 1 0.85254900 0.22461000 0.61435400 1
| # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03805781
_cell_length_b 5.03805781
_cell_length_c 13.88146511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2CrO6
_chemical_formula_sum 'Li3 V6 Cr3 O18'
_cell_volume 305.13514377
_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 0.66666667 0.33333333 0.04361033 1.0
Li Li1 1 0.33333333 0.66666667 0.37694367 1.0
Li Li2 1 0.00000000 0.00000000 0.71027700 1.0
V V3 1 0.66666667 0.33333333 0.33058000 1.0
V V4 1 0.33333333 0.66666667 0.16964667 1.0
V V5 1 0.33333333 0.66666667 0.66391333 1.0
V V6 1 0.00000000 0.00000000 0.50298000 1.0
V V7 1 0.00000000 0.00000000 0.99724667 1.0
V V8 1 0.66666667 0.33333333 0.83631333 1.0
Cr Cr9 1 0.00000000 0.00000000 0.19900233 1.0
Cr Cr10 1 0.66666667 0.33333333 0.53233567 1.0
Cr Cr11 1 0.33333333 0.66666667 0.86566900 1.0
O O12 1 0.63531133 0.97809667 0.26053467 1.0
O O13 1 0.34278533 0.36468867 0.26053467 1.0
O O14 1 0.02190333 0.65721467 0.26053467 1.0
O O15 1 0.67240467 0.71714033 0.10280633 1.0
O O16 1 0.28285967 0.95526433 0.10280633 1.0
O O17 1 0.04473567 0.32759533 0.10280633 1.0
O O18 1 0.30197800 0.31143000 0.59386800 1.0
O O19 1 0.00945200 0.69802200 0.59386800 1.0
O O20 1 0.68857000 0.99054800 0.59386800 1.0
O O21 1 0.33907133 0.05047367 0.43613967 1.0
O O22 1 0.94952633 0.28859767 0.43613967 1.0
O O23 1 0.71140233 0.66092867 0.43613967 1.0
O O24 1 0.96864467 0.64476333 0.92720133 1.0
O O25 1 0.67611867 0.03135533 0.92720133 1.0
O O26 1 0.35523667 0.32388133 0.92720133 1.0
O O27 1 0.00573800 0.38380700 0.76947300 1.0
O O28 1 0.61619300 0.62193100 0.76947300 1.0
O O29 1 0.37806900 0.99426200 0.76947300 1.0
| [
[
1.7686986515163903,
1.2061605829401805,
3.4048670744269174
],
[
0.017136343670396067,
0.010752268426784397,
0.03266084965901548
],
[
3.0344881870020095,
2.0686523586612777,
0.37668376306968787
],
[
0.4192382550206539,
3.333998289062558,
0.804424090013957... | [
[
4.470972050396457,
0,
-2.319773065352242
],
[
-2.8373269025835643,
4.16270554656771,
-0.0015617566655258552
],
[
0,
0,
5.464243090000001
]
] | [
3,
23,
23,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.386927 | 0.5245 | 0.079297 | 146 | 146 | [
"Cr",
"Li",
"O",
"V"
] |
mp-753218 | mp-753218 | NaV2O5 | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89915652
_cell_length_b 5.89915652
_cell_length_c 11.42386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.53575800
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 236.27288953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90345200 0.09654800 0.75000000 1
Na Na1 1 0.09654800 0.90345200 0.25000000 1
V V2 1 0.79584000 0.20416000 0.40033000 1
V V3 1 0.79584000 0.20416000 0.09967000 1
V V4 1 0.20416000 0.79584000 0.59967000 1
V V5 1 0.20416000 0.79584000 0.90033000 1
O O6 1 0.94090300 0.05909700 0.11650200 1
O O7 1 0.94090300 0.05909700 0.38349800 1
O O8 1 0.73197000 0.26803000 0.25000000 1
O O9 1 0.75679800 0.24320200 0.57086100 1
O O10 1 0.75679800 0.24320200 0.92913900 1
O O11 1 0.26803000 0.73197000 0.75000000 1
O O12 1 0.24320200 0.75679800 0.07086100 1
O O13 1 0.24320200 0.75679800 0.42913900 1
O O14 1 0.05909700 0.94090300 0.61650200 1
O O15 1 0.05909700 0.94090300 0.88349800 1
| # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69130800
_cell_length_b 11.20599999
_cell_length_c 11.42386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na4 V8 O20'
_cell_volume 472.54577855
_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 0.00000000 0.09654800 0.25000000 1.0
Na Na1 1 0.50000000 0.40345200 0.75000000 1.0
Na Na2 1 0.50000000 0.59654800 0.25000000 1.0
Na Na3 1 0.00000000 0.90345200 0.75000000 1.0
V V4 1 0.00000000 0.20416000 0.90033000 1.0
V V5 1 0.00000000 0.20416000 0.59967000 1.0
V V6 1 0.50000000 0.29584000 0.09967000 1.0
V V7 1 0.50000000 0.29584000 0.40033000 1.0
V V8 1 0.50000000 0.70416000 0.90033000 1.0
V V9 1 0.50000000 0.70416000 0.59967000 1.0
V V10 1 0.00000000 0.79584000 0.09967000 1.0
V V11 1 0.00000000 0.79584000 0.40033000 1.0
O O12 1 0.00000000 0.05909700 0.61650200 1.0
O O13 1 0.00000000 0.05909700 0.88349800 1.0
O O14 1 0.00000000 0.26803000 0.75000000 1.0
O O15 1 0.00000000 0.24320200 0.07086100 1.0
O O16 1 0.00000000 0.24320200 0.42913900 1.0
O O17 1 0.50000000 0.23197000 0.25000000 1.0
O O18 1 0.50000000 0.25679800 0.57086100 1.0
O O19 1 0.50000000 0.25679800 0.92913900 1.0
O O20 1 0.50000000 0.44090300 0.11650200 1.0
O O21 1 0.50000000 0.44090300 0.38349800 1.0
O O22 1 0.50000000 0.55909700 0.61650200 1.0
O O23 1 0.50000000 0.55909700 0.88349800 1.0
O O24 1 0.50000000 0.76803000 0.75000000 1.0
O O25 1 0.50000000 0.74320200 0.07086100 1.0
O O26 1 0.50000000 0.74320200 0.42913900 1.0
O O27 1 0.00000000 0.73197000 0.25000000 1.0
O O28 1 0.00000000 0.75679800 0.57086100 1.0
O O29 1 0.00000000 0.75679800 0.92913900 1.0
O O30 1 0.00000000 0.94090300 0.11650200 1.0
O O31 1 0.00000000 0.94090300 0.38349800 1.0
| [
[
-4.401115354254294e-16,
1.081916887366237,
2.8559657499999993
],
[
1.8456539990577554,
4.521083109351648,
8.567897250000001
],
[
-3.048575890795727e-16,
2.2878169586598474,
6.85054792521
],
[
-3.048575890795727e-16,
2.2878169586598474,
10.285246574790001... | [
[
3.691307998115513,
0,
1.0456624523261266e-15
],
[
-1.8456539990577578,
5.602999996717885,
3.6121915749436195e-16
],
[
0,
0,
11.423863
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.367378 | 0.4294 | 0.049967 | 63 | 63 | [
"Na",
"O",
"V"
] |
mp-1207572 | mp-1207572 | YbAlRh | # generated using pymatgen
data_YbAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777700
_cell_length_b 7.06940400
_cell_length_c 7.88512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlRh
_chemical_formula_sum 'Yb4 Al4 Rh4'
_cell_volume 226.75066803
_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 0.97053700 0.32685900 1
Yb Yb1 1 0.25000000 0.02946300 0.67314100 1
Yb Yb2 1 0.25000000 0.52946300 0.82685900 1
Yb Yb3 1 0.75000000 0.47053700 0.17314100 1
Al Al4 1 0.75000000 0.86366300 0.94000100 1
Al Al5 1 0.25000000 0.13633700 0.05999900 1
Al Al6 1 0.25000000 0.63633700 0.44000100 1
Al Al7 1 0.75000000 0.36366300 0.55999900 1
Rh Rh8 1 0.75000000 0.71776400 0.62547800 1
Rh Rh9 1 0.25000000 0.28223600 0.37452200 1
Rh Rh10 1 0.25000000 0.78223600 0.12547800 1
Rh Rh11 1 0.75000000 0.21776400 0.87452200 1
| # generated using pymatgen
data_YbAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777700
_cell_length_b 7.06940400
_cell_length_c 7.88512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlRh
_chemical_formula_sum 'Yb4 Al4 Rh4'
_cell_volume 226.75066803
_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 0.97053700 0.67314100 1.0
Yb Yb1 1 0.25000000 0.02946300 0.32685900 1.0
Yb Yb2 1 0.25000000 0.52946300 0.17314100 1.0
Yb Yb3 1 0.75000000 0.47053700 0.82685900 1.0
Al Al4 1 0.75000000 0.86366300 0.05999900 1.0
Al Al5 1 0.25000000 0.13633700 0.94000100 1.0
Al Al6 1 0.25000000 0.63633700 0.55999900 1.0
Al Al7 1 0.75000000 0.36366300 0.44000100 1.0
Rh Rh8 1 0.75000000 0.71776400 0.37452200 1.0
Rh Rh9 1 0.25000000 0.28223600 0.62547800 1.0
Rh Rh10 1 0.25000000 0.78223600 0.87452200 1.0
Rh Rh11 1 0.75000000 0.21776400 0.12547800 1.0
| [
[
3.05083275,
6.861118149947999,
2.5773243992340005
],
[
1.01694425,
0.20828585005199998,
5.307801600766
],
[
1.0169442499999999,
3.7429878500519997,
6.519887399234
],
[
3.0508327500000005,
3.326416149948,
1.3652386007660002
],
[
3.05083275,
6.... | [
[
4.067777,
0,
2.4907950413476117e-16
],
[
-4.3287614902397474e-16,
7.069404,
4.3287614902397474e-16
],
[
0,
0,
7.885126
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.802361 | 0 | 0 | 62 | 62 | [
"Al",
"Rh",
"Yb"
] |
mp-972517 | mp-972517 | SmY3 | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22898247
_cell_length_b 6.22898247
_cell_length_c 6.22898247
_cell_angle_alpha 131.83192632
_cell_angle_beta 131.83192632
_cell_angle_gamma 70.49461086
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY3
_chemical_formula_sum 'Sm1 Y3'
_cell_volume 131.47391338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08379800
_cell_length_b 5.08379800
_cell_length_c 10.17402999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY3
_chemical_formula_sum 'Sm2 Y6'
_cell_volume 262.94782626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.50000000 0.00000000 0.75000000 1.0
Y Y3 1 0.00000000 0.50000000 0.75000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.25000000 1.0
Y Y6 1 0.50000000 0.00000000 0.25000000 1.0
Y Y7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.249104710097129,
1.1369155498802854,
1.0399146735253093
],
[
0.46482865207700014,
3.4107466496408563,
1.0399146733067344
],
[
1.8569666810870649,
2.273831099760571,
-2.074576561583978
]
] | [
[
4.641242739107194,
0,
-2.074576561365403
],
[
-0.9273093769330643,
4.547662199521142,
-2.0745765618025525
],
[
0,
0,
6.228982469999999
]
] | [
62,
39,
39,
39
] | [
1,
1,
1
] | 0.023387 | 0 | 0.023387 | 139 | 139 | [
"Sm",
"Y"
] |
mp-1101900 | mp-1101900 | LuCo3 | # generated using pymatgen
data_LuCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92042744
_cell_length_b 4.92042800
_cell_length_c 8.54166229
_cell_angle_alpha 73.26023542
_cell_angle_beta 73.26023607
_cell_angle_gamma 59.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCo3
_chemical_formula_sum 'Lu3 Co9'
_cell_volume 168.89800403
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.86026400 0.86026400 0.41920700 1
Lu Lu1 1 0.13973600 0.13973600 0.58079300 1
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.41659300 0.41659300 0.24572200 1
Co Co4 1 0.92109200 0.41659300 0.24572200 1
Co Co5 1 0.41659300 0.92109200 0.24572200 1
Co Co6 1 0.58340700 0.58340700 0.75427800 1
Co Co7 1 0.07890800 0.58340700 0.75427800 1
Co Co8 1 0.58340700 0.07890800 0.75427800 1
Co Co9 1 0.66541900 0.66541900 0.00374400 1
Co Co10 1 0.33458100 0.33458100 0.99625600 1
Co Co11 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LuCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92042744
_cell_length_b 4.92042744
_cell_length_c 24.16626000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCo3
_chemical_formula_sum 'Lu9 Co27'
_cell_volume 506.69397357
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.80640267 1.0
Lu Lu1 1 0.00000000 0.00000000 0.86026400 1.0
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.13973600 1.0
Lu Lu4 1 0.66666667 0.33333333 0.19359733 1.0
Lu Lu5 1 0.66666667 0.33333333 0.33333333 1.0
Lu Lu6 1 0.66666667 0.33333333 0.47306933 1.0
Lu Lu7 1 0.33333333 0.66666667 0.52693067 1.0
Lu Lu8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.33033467 0.16516733 0.74857433 1.0
Co Co10 1 0.83483267 0.16516733 0.74857433 1.0
Co Co11 1 0.83483267 0.66966533 0.74857433 1.0
Co Co12 1 0.00299867 0.50149933 0.91809233 1.0
Co Co13 1 0.49850067 0.50149933 0.91809233 1.0
Co Co14 1 0.49850067 0.99700133 0.91809233 1.0
Co Co15 1 0.66666667 0.33333333 0.66791500 1.0
Co Co16 1 0.66666667 0.33333333 0.99875167 1.0
Co Co17 1 0.66666667 0.33333333 0.83333333 1.0
Co Co18 1 0.99700133 0.49850067 0.08190767 1.0
Co Co19 1 0.50149933 0.49850067 0.08190767 1.0
Co Co20 1 0.50149933 0.00299867 0.08190767 1.0
Co Co21 1 0.66966533 0.83483267 0.25142567 1.0
Co Co22 1 0.16516733 0.83483267 0.25142567 1.0
Co Co23 1 0.16516733 0.33033467 0.25142567 1.0
Co Co24 1 0.33333333 0.66666667 0.00124833 1.0
Co Co25 1 0.33333333 0.66666667 0.33208500 1.0
Co Co26 1 0.33333333 0.66666667 0.16666667 1.0
Co Co27 1 0.66366800 0.83183400 0.41524100 1.0
Co Co28 1 0.16816600 0.83183400 0.41524100 1.0
Co Co29 1 0.16816600 0.33633200 0.41524100 1.0
Co Co30 1 0.33633200 0.16816600 0.58475900 1.0
Co Co31 1 0.83183400 0.16816600 0.58475900 1.0
Co Co32 1 0.83183400 0.66366800 0.58475900 1.0
Co Co33 1 0.00000000 0.00000000 0.33458167 1.0
Co Co34 1 0.00000000 0.00000000 0.66541833 1.0
Co Co35 1 1.00000000 1.00000000 0.50000000 1.0
| [
[
0.9578544932370541,
0.5863987764442883,
5.357007385181725
],
[
5.896889404091152,
3.6100772672687738,
6.019069220282825
],
[
0,
0,
0
],
[
3.999105572908557,
2.4482534992345064,
8.096405101318846
],
[
2.918050125017934,
0.3311355316573093,
... | [
[
4.711914183313664,
0,
1.417207265106813
],
[
2.1428297140145425,
4.196476043713062,
1.4172070503577354
],
[
0,
0,
8.54166229
]
] | [
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.17532 | 0 | 0.044198 | 166 | 166 | [
"Co",
"Lu"
] |
mp-756002 | mp-756002 | Li2TiFe2O5 | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29868600
_cell_length_b 5.30278793
_cell_length_c 7.86104971
_cell_angle_alpha 82.21658719
_cell_angle_beta 70.79951423
_cell_angle_gamma 67.62801467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 192.87808423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30469800 0.51163500 0.40220700 1
Li Li1 1 0.69590200 0.49708400 0.60294900 1
Li Li2 1 0.61288900 0.00884700 0.79792800 1
Li Li3 1 0.99960700 0.99706700 0.99598700 1
Ti Ti4 1 0.09377700 0.49187900 0.80107100 1
Ti Ti5 1 0.78940100 0.99385400 0.41089300 1
Fe Fe6 1 0.20583700 0.00047800 0.60719000 1
Fe Fe7 1 0.40711800 0.99665500 0.18902600 1
Fe Fe8 1 0.90584400 0.49726300 0.20040400 1
Fe Fe9 1 0.49547200 0.50588700 0.00226700 1
O O10 1 0.65198200 0.25292200 0.21031400 1
O O11 1 0.57637200 0.76876000 0.40177900 1
O O12 1 0.87076400 0.27959800 0.79910300 1
O O13 1 0.03958400 0.20800200 0.39872200 1
O O14 1 0.12107800 0.75753400 0.21613000 1
O O15 1 0.75945300 0.74719500 0.98524100 1
O O16 1 0.94389100 0.75351000 0.59964400 1
O O17 1 0.25246600 0.25664300 0.98096800 1
O O18 1 0.45404600 0.25170000 0.59721700 1
O O19 1 0.31981600 0.72348900 0.80095900 1
| # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29868600
_cell_length_b 5.30278793
_cell_length_c 7.86104971
_cell_angle_alpha 82.21658719
_cell_angle_beta 70.79951423
_cell_angle_gamma 67.62801467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 192.87808402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30469800 0.51163500 0.40220700 1.0
Li Li1 1 0.69590200 0.49708400 0.60294900 1.0
Li Li2 1 0.61288900 0.00884700 0.79792800 1.0
Li Li3 1 0.99960700 0.99706700 0.99598700 1.0
Ti Ti4 1 0.09377700 0.49187900 0.80107100 1.0
Ti Ti5 1 0.78940100 0.99385400 0.41089300 1.0
Fe Fe6 1 0.20583700 0.00047800 0.60719000 1.0
Fe Fe7 1 0.40711800 0.99665500 0.18902600 1.0
Fe Fe8 1 0.90584400 0.49726300 0.20040400 1.0
Fe Fe9 1 0.49547200 0.50588700 0.00226700 1.0
O O10 1 0.65198200 0.25292200 0.21031400 1.0
O O11 1 0.57637200 0.76876000 0.40177900 1.0
O O12 1 0.87076400 0.27959800 0.79910300 1.0
O O13 1 0.03958400 0.20800200 0.39872200 1.0
O O14 1 0.12107800 0.75753400 0.21613000 1.0
O O15 1 0.75945300 0.74719500 0.98524100 1.0
O O16 1 0.94389100 0.75351000 0.59964400 1.0
O O17 1 0.25246600 0.25664300 0.98096800 1.0
O O18 1 0.45404600 0.25170000 0.59721700 1.0
O O19 1 0.31981600 0.72348900 0.80095900 1.0
| [
[
2.4902125162730915,
2.5087106483983246,
4.060167657819455
],
[
4.420313855491836,
2.437362424283782,
6.309474167517291
],
[
3.0835546655980592,
0.043379681035073794,
7.346927675145403
],
[
6.88356860943843,
4.888939576195085,
10.28746557249698
],
[
... | [
[
5.0039390775971215,
0,
1.7426035218294686
],
[
1.8871310352251192,
4.903321016737175,
0.718149910023922
],
[
0,
0,
7.86104971
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.344258 | 1.4593 | 0.037525 | 1 | 1 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-763319 | mp-763319 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092451
_cell_length_b 5.52092451
_cell_length_c 7.32959265
_cell_angle_alpha 70.12253160
_cell_angle_beta 70.12253160
_cell_angle_gamma 71.83676038
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.66337151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.67390600 0.67390600 0.84651600 1
V V1 1 0.31943000 0.31943000 0.67132600 1
V V2 1 0.65600600 0.65600600 0.31801700 1
V V3 1 0.33822000 0.33822000 0.15964100 1
V V4 1 0.99964500 0.99964500 0.51508400 1
V V5 1 0.01198800 0.01198800 0.98740900 1
O O6 1 0.63788700 0.03995200 0.65929600 1
O O7 1 0.96104100 0.36856300 0.33419100 1
O O8 1 0.23780200 0.23780200 0.96531200 1
O O9 1 0.09690800 0.09690800 0.69660800 1
O O10 1 0.77206600 0.77206600 0.03797000 1
O O11 1 0.43266500 0.43266500 0.36886000 1
O O12 1 0.69658200 0.29409600 0.00663600 1
O O13 1 0.03995200 0.63788700 0.65929600 1
O O14 1 0.36856300 0.96104100 0.33419100 1
O O15 1 0.29409600 0.69658200 0.00663600 1
F F16 1 0.56425700 0.56425700 0.63299300 1
F F17 1 0.89898800 0.89898800 0.30001800 1
| # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94228000
_cell_length_b 6.47750400
_cell_length_c 7.32959265
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.82455381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V12 O20 F4'
_cell_volume 385.32674337
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.17390600 0.50000000 0.15348400 1.0
V V1 1 0.81943000 0.50000000 0.32867400 1.0
V V2 1 0.15600600 0.50000000 0.68198300 1.0
V V3 1 0.83822000 0.50000000 0.84035900 1.0
V V4 1 0.49964500 0.50000000 0.48491600 1.0
V V5 1 0.51198800 0.50000000 0.01259100 1.0
V V6 1 0.67390600 0.00000000 0.15348400 1.0
V V7 1 0.31943000 0.00000000 0.32867400 1.0
V V8 1 0.65600600 0.00000000 0.68198300 1.0
V V9 1 0.33822000 0.00000000 0.84035900 1.0
V V10 1 0.99964500 0.00000000 0.48491600 1.0
V V11 1 0.01198800 0.00000000 0.01259100 1.0
O O12 1 0.83891950 0.20103250 0.34070400 1.0
O O13 1 0.16480200 0.20376100 0.66580900 1.0
O O14 1 0.73780200 0.50000000 0.03468800 1.0
O O15 1 0.59690800 0.50000000 0.30339200 1.0
O O16 1 0.27206600 0.50000000 0.96203000 1.0
O O17 1 0.93266500 0.50000000 0.63114000 1.0
O O18 1 0.99533900 0.29875700 0.99336400 1.0
O O19 1 0.83891950 0.79896750 0.34070400 1.0
O O20 1 0.16480200 0.79623900 0.66580900 1.0
O O21 1 0.99533900 0.70124300 0.99336400 1.0
O O22 1 0.33891950 0.70103250 0.34070400 1.0
O O23 1 0.66480200 0.70376100 0.66580900 1.0
O O24 1 0.23780200 0.00000000 0.03468800 1.0
O O25 1 0.09690800 0.00000000 0.30339200 1.0
O O26 1 0.77206600 0.00000000 0.96203000 1.0
O O27 1 0.43266500 0.00000000 0.63114000 1.0
O O28 1 0.49533900 0.79875700 0.99336400 1.0
O O29 1 0.33891950 0.29896750 0.34070400 1.0
O O30 1 0.66480200 0.29623900 0.66580900 1.0
O O31 1 0.49533900 0.20124300 0.99336400 1.0
F F32 1 0.06425700 0.50000000 0.36700700 1.0
F F33 1 0.39898800 0.50000000 0.69998200 1.0
F F34 1 0.56425700 0.00000000 0.36700700 1.0
F F35 1 0.89898800 0.00000000 0.69998200 1.0
| [
[
2.0685285113888296,
1.6509258904276074,
2.349241765904861
],
[
4.317093994357135,
3.4455421849169774,
4.9641352450175775
],
[
2.182074483880995,
1.7415487581855373,
6.290126773045389
],
[
4.197902439992455,
3.350413487421363,
8.644033879546143
],
[
... | [
[
5.191998365843638,
0,
1.8771681901725599
],
[
1.151352052713065,
5.062730042342415,
1.877168190172559
],
[
0,
0,
7.32959265
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.566641 | 0.0353 | 0.040337 | 8 | 8 | [
"F",
"O",
"V"
] |
mp-1520930 | mp-1520930 | Eu2ZrCrO6 | # generated using pymatgen
data_Eu2ZrCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70093100
_cell_length_b 5.70093100
_cell_length_c 5.70093100
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrCrO6
_chemical_formula_sum 'Eu2 Zr1 Cr1 O6'
_cell_volume 131.01540279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 -0.00000000 -0.00000000 1
O O4 1 0.75678719 0.24321281 0.24321281 1
O O5 1 0.24321281 0.75678719 0.75678719 1
O O6 1 0.75678719 0.24321281 0.75678719 1
O O7 1 0.24321281 0.75678719 0.24321281 1
O O8 1 0.75678719 0.75678719 0.24321281 1
O O9 1 0.24321281 0.24321281 0.75678719 1
| # generated using pymatgen
data_Eu2ZrCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06233394
_cell_length_b 8.06233394
_cell_length_c 8.06233394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrCrO6
_chemical_formula_sum 'Eu8 Zr4 Cr4 O24'
_cell_volume 524.06161084
_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
Zr Zr8 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24321281 0.00000000 1.0
O O17 1 0.00000000 0.75678719 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25678719 1.0
O O19 1 0.00000000 0.50000000 0.74321281 1.0
O O20 1 0.75678719 0.00000000 0.00000000 1.0
O O21 1 0.74321281 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74321281 0.50000000 1.0
O O23 1 0.00000000 0.25678719 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75678719 1.0
O O25 1 0.00000000 0.00000000 0.24321281 1.0
O O26 1 0.75678719 0.50000000 0.50000000 1.0
O O27 1 0.74321281 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24321281 0.50000000 1.0
O O29 1 0.50000000 0.75678719 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75678719 1.0
O O31 1 0.50000000 0.50000000 0.24321281 1.0
O O32 1 0.25678719 0.00000000 0.50000000 1.0
O O33 1 0.24321281 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74321281 0.00000000 1.0
O O35 1 0.50000000 0.25678719 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25678719 1.0
O O37 1 0.50000000 0.00000000 0.74321281 1.0
O O38 1 0.25678719 0.50000000 0.00000000 1.0
O O39 1 0.24321281 0.00000000 0.00000000 1.0
| [
[
4.937151071222222,
3.49109300220366,
8.5513965
],
[
1.6457170237407406,
1.1636976674012196,
2.850465499999998
],
[
3.2914340474814816,
2.32739533480244,
5.700930999999999
],
[
0,
0,
0
],
[
2.446235947358385,
3.5226859508884956,
4.23700494... | [
[
4.937151071222222,
0,
2.8504655
],
[
1.6457170237407408,
4.65479066960488,
2.8504655
],
[
0,
0,
5.700930999999999
]
] | [
63,
63,
40,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165311 | 0 | 0.051844 | 225 | 225 | [
"Cr",
"Eu",
"O",
"Zr"
] |
mp-1025352 | mp-1025352 | Ce2C(NO)2 | # generated using pymatgen
data_Ce2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91735170
_cell_length_b 3.91735170
_cell_length_c 8.36116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2C(NO)2
_chemical_formula_sum 'Ce2 C1 N2 O2'
_cell_volume 111.11754257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32199100 1
Ce Ce1 1 0.66666700 0.33333300 0.67800900 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.00000000 0.00000000 0.14796600 1
N N4 1 0.00000000 0.00000000 0.85203400 1
O O5 1 0.33333300 0.66666700 0.60484400 1
O O6 1 0.66666700 0.33333300 0.39515600 1
| # generated using pymatgen
data_Ce2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91735170
_cell_length_b 3.91735170
_cell_length_c 8.36116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2C(NO)2
_chemical_formula_sum 'Ce2 C1 N2 O2'
_cell_volume 111.11753693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32199100 1.0
Ce Ce1 1 0.66666667 0.33333333 0.67800900 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.14796600 1.0
N N4 1 0.00000000 0.00000000 0.85203400 1.0
O O5 1 0.33333333 0.66666667 0.60484400 1.0
O O6 1 0.66666667 0.33333333 0.39515600 1.0
| [
[
1.9586760003953032,
1.1308420003091277,
5.6689457984940015
],
[
8.820612389226938e-16,
2.2616840006182555,
2.692220201506001
],
[
0,
0,
0
],
[
0,
0,
7.123997711644
],
[
0,
0,
1.2371682883560005
],
[
1.9586760003953032,
1.13084... | [
[
3.917352000790606,
0,
1.1096955068129158e-15
],
[
-1.958676000395303,
3.3925260009273837,
2.398686110269721e-16
],
[
0,
0,
8.361166
]
] | [
58,
58,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.33079 | 0 | 0 | 164 | 164 | [
"C",
"Ce",
"N",
"O"
] |
mp-1026983 | mp-1026983 | Te2Mo2SeS | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39886797
_cell_length_b 3.39886797
_cell_length_c 38.69344400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2SeS
_chemical_formula_sum 'Te4 Mo4 Se2 S2'
_cell_volume 387.11197911
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70593800 1
Te Te1 1 0.33333300 0.66666700 0.42123000 1
Te Te2 1 0.33333300 0.66666700 0.51795800 1
Te Te3 1 0.00000000 0.00000000 0.60922500 1
Mo Mo4 1 0.00000000 0.00000000 0.09392900 1
Mo Mo5 1 0.00000000 0.00000000 0.46959600 1
Mo Mo6 1 0.33333300 0.66666700 0.28182200 1
Mo Mo7 1 0.33333300 0.66666700 0.65761400 1
Se Se8 1 0.33333300 0.66666700 0.05134900 1
Se Se9 1 0.33333300 0.66666700 0.13649400 1
S S10 1 0.00000000 0.00000000 0.32067800 1
S S11 1 0.00000000 0.00000000 0.24291500 1
| # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39886797
_cell_length_b 3.39886797
_cell_length_c 38.69344400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2SeS
_chemical_formula_sum 'Te4 Mo4 Se2 S2'
_cell_volume 387.11197650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70593800 1.0
Te Te1 1 0.33333333 0.66666667 0.42123000 1.0
Te Te2 1 0.33333333 0.66666667 0.51795800 1.0
Te Te3 1 0.00000000 0.00000000 0.60922500 1.0
Mo Mo4 1 0.00000000 0.00000000 0.09392900 1.0
Mo Mo5 1 0.00000000 0.00000000 0.46959600 1.0
Mo Mo6 1 0.33333333 0.66666667 0.28182200 1.0
Mo Mo7 1 0.33333333 0.66666667 0.65761400 1.0
Se Se8 1 0.33333333 0.66666667 0.05134900 1.0
Se Se9 1 0.33333333 0.66666667 0.13649400 1.0
S S10 1 0.00000000 0.00000000 0.32067800 1.0
S S11 1 0.00000000 0.00000000 0.24291500 1.0
| [
[
0,
0,
11.378271529528002
],
[
1.6994339988709457,
0.9811686660402837,
22.39460458388
],
[
1.6994339988709457,
0.9811686660402837,
18.651865132648
],
[
0,
0,
15.120430579099999
],
[
0,
0,
35.059007498524
],
[
0,
0,
20.52315... | [
[
3.3988679977418905,
0,
9.628209424588792e-16
],
[
-1.6994339988709455,
2.9435059981208513,
2.081206390092481e-16
],
[
0,
0,
38.693444
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.767602 | 0.5535 | 0.058073 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-972937 | mp-972937 | ScAlCO | # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27069953
_cell_length_b 10.27069953
_cell_length_c 10.27069933
_cell_angle_alpha 18.42147856
_cell_angle_beta 18.42147856
_cell_angle_gamma 18.42147920
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlCO
_chemical_formula_sum 'Sc2 Al2 C2 O2'
_cell_volume 94.50227311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.73862100 0.73862100 0.73862100 1
Al Al3 1 0.26137900 0.26137900 0.26137900 1
C C4 1 0.61844100 0.61844100 0.61844100 1
C C5 1 0.38155900 0.38155900 0.38155900 1
O O6 1 0.20005700 0.20005700 0.20005700 1
O O7 1 0.79994300 0.79994300 0.79994300 1
| # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28798393
_cell_length_b 3.28798393
_cell_length_c 30.28123004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlCO
_chemical_formula_sum 'Sc6 Al6 C6 O6'
_cell_volume 283.50682342
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.33333333 0.66666667 0.16666667 1.0
Sc Sc2 1 0.66666667 0.33333333 0.33333333 1.0
Sc Sc3 1 1.00000000 1.00000000 0.50000000 1.0
Sc Sc4 1 0.33333333 0.66666667 0.66666667 1.0
Sc Sc5 1 0.66666667 0.33333333 0.83333333 1.0
Al Al6 1 0.66666667 0.33333333 0.07195433 1.0
Al Al7 1 0.00000000 0.00000000 0.26137900 1.0
Al Al8 1 0.33333333 0.66666667 0.40528767 1.0
Al Al9 1 0.66666667 0.33333333 0.59471233 1.0
Al Al10 1 0.00000000 0.00000000 0.73862100 1.0
Al Al11 1 0.33333333 0.66666667 0.92804567 1.0
C C12 1 0.33333333 0.66666667 0.28510767 1.0
C C13 1 0.33333333 0.66666667 0.04822567 1.0
C C14 1 0.00000000 0.00000000 0.61844100 1.0
C C15 1 0.00000000 0.00000000 0.38155900 1.0
C C16 1 0.66666667 0.33333333 0.95177433 1.0
C C17 1 0.66666667 0.33333333 0.71489233 1.0
O O18 1 0.00000000 0.00000000 0.20005700 1.0
O O19 1 0.66666667 0.33333333 0.13327633 1.0
O O20 1 0.66666667 0.33333333 0.53339033 1.0
O O21 1 0.33333333 0.66666667 0.46660967 1.0
O O22 1 0.33333333 0.66666667 0.86672367 1.0
O O23 1 0.00000000 0.00000000 0.79994300 1.0
| [
[
0,
0,
0
],
[
2.412856488911881,
1.4174855748570927,
5.66164458277648
],
[
3.5643729453931643,
2.0939692255730415,
8.831100317454176
],
[
1.2613400324305968,
0.741001924141144,
2.4921888480987886
],
[
2.984418759718305,
1.7532623928003905,
... | [
[
3.245589543762588,
0,
0.5262949177764803
],
[
1.5801234340611736,
2.8349711497141854,
0.5262949177764803
],
[
0,
0,
10.27069933
]
] | [
21,
21,
13,
13,
6,
6,
8,
8
] | [
1,
1,
1
] | -1.868392 | 0.3727 | 0.015525 | 166 | 166 | [
"Al",
"C",
"O",
"Sc"
] |
mp-754154 | mp-754154 | CsHoO2 | # generated using pymatgen
data_CsHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54416618
_cell_length_b 3.54416618
_cell_length_c 13.75340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000338
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoO2
_chemical_formula_sum 'Cs2 Ho2 O4'
_cell_volume 149.61283253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.33333300 0.66666700 0.41819400 1
O O5 1 0.33333300 0.66666700 0.08180600 1
O O6 1 0.66666700 0.33333300 0.58180600 1
O O7 1 0.66666700 0.33333300 0.91819400 1
| # generated using pymatgen
data_CsHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54416618
_cell_length_b 3.54416618
_cell_length_c 13.75340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoO2
_chemical_formula_sum 'Cs2 Ho2 O4'
_cell_volume 149.61283755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333333 0.66666667 0.41819400 1.0
O O5 1 0.33333333 0.66666667 0.08180600 1.0
O O6 1 0.66666667 0.33333333 0.58180600 1.0
O O7 1 0.66666667 0.33333333 0.91819400 1.0
| [
[
1.7720829994666092,
1.0231126664610422,
3.4383500000000007
],
[
6.830030615548055e-16,
2.0462253329220847,
10.31505
],
[
0,
0,
0
],
[
0,
0,
6.8767
],
[
1.7720829994666092,
1.0231126664610422,
8.0018106404
],
[
1.7720829994666092,
... | [
[
3.5441659989332184,
0,
1.003980516333878e-15
],
[
-1.7720829994666094,
3.069337999383127,
2.1701758839916507e-16
],
[
0,
0,
13.7534
]
] | [
55,
55,
67,
67,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.977094 | 2.8143 | 0 | 194 | 194 | [
"Cs",
"Ho",
"O"
] |
mp-28219 | mp-28219 | TlCdBr3 | # generated using pymatgen
data_TlCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21979700
_cell_length_b 9.64021400
_cell_length_c 15.78138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdBr3
_chemical_formula_sum 'Tl4 Cd4 Br12'
_cell_volume 641.98281653
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.43848400 0.17731600 1
Tl Tl1 1 0.75000000 0.56151600 0.82268400 1
Tl Tl2 1 0.25000000 0.93848400 0.32268400 1
Tl Tl3 1 0.75000000 0.06151600 0.67731600 1
Cd Cd4 1 0.25000000 0.16767600 0.94467800 1
Cd Cd5 1 0.75000000 0.83232400 0.05532200 1
Cd Cd6 1 0.25000000 0.66767600 0.55532200 1
Cd Cd7 1 0.75000000 0.33232400 0.44467800 1
Br Br8 1 0.25000000 0.02089900 0.10236600 1
Br Br9 1 0.75000000 0.97910100 0.89763400 1
Br Br10 1 0.25000000 0.52089900 0.39763400 1
Br Br11 1 0.75000000 0.47910100 0.60236600 1
Br Br12 1 0.25000000 0.16606400 0.50623900 1
Br Br13 1 0.75000000 0.83393600 0.49376100 1
Br Br14 1 0.25000000 0.66606400 0.99376100 1
Br Br15 1 0.75000000 0.33393600 0.00623900 1
Br Br16 1 0.75000000 0.21251300 0.28862400 1
Br Br17 1 0.25000000 0.78748700 0.71137600 1
Br Br18 1 0.75000000 0.71251300 0.21137600 1
Br Br19 1 0.25000000 0.28748700 0.78862400 1
| # generated using pymatgen
data_TlCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21979700
_cell_length_b 9.64021400
_cell_length_c 15.78138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdBr3
_chemical_formula_sum 'Tl4 Cd4 Br12'
_cell_volume 641.98281653
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.93848400 0.67731600 1.0
Tl Tl1 1 0.75000000 0.06151600 0.32268400 1.0
Tl Tl2 1 0.25000000 0.43848400 0.82268400 1.0
Tl Tl3 1 0.75000000 0.56151600 0.17731600 1.0
Cd Cd4 1 0.25000000 0.66767600 0.44467800 1.0
Cd Cd5 1 0.75000000 0.33232400 0.55532200 1.0
Cd Cd6 1 0.25000000 0.16767600 0.05532200 1.0
Cd Cd7 1 0.75000000 0.83232400 0.94467800 1.0
Br Br8 1 0.25000000 0.52089900 0.60236600 1.0
Br Br9 1 0.75000000 0.47910100 0.39763400 1.0
Br Br10 1 0.25000000 0.02089900 0.89763400 1.0
Br Br11 1 0.75000000 0.97910100 0.10236600 1.0
Br Br12 1 0.25000000 0.66606400 0.00623900 1.0
Br Br13 1 0.75000000 0.33393600 0.99376100 1.0
Br Br14 1 0.25000000 0.16606400 0.49376100 1.0
Br Br15 1 0.75000000 0.83393600 0.50623900 1.0
Br Br16 1 0.75000000 0.71251300 0.78862400 1.0
Br Br17 1 0.25000000 0.28748700 0.21137600 1.0
Br Br18 1 0.75000000 0.21251300 0.71137600 1.0
Br Br19 1 0.25000000 0.78748700 0.28862400 1.0
| [
[
1.0549492499999997,
4.227079595576,
2.7982924172920005
],
[
3.1648477499999994,
5.413134404424,
12.983094582708
],
[
1.0549492499999995,
9.047186595576001,
5.092401082708001
],
[
3.16484775,
0.593027404424,
10.688985917292001
],
[
1.05494925,
... | [
[
4.219797,
0,
2.583880444550802e-16
],
[
-5.902928609097752e-16,
9.640214,
5.902928609097752e-16
],
[
0,
0,
15.781387
]
] | [
81,
81,
81,
81,
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.202856 | 2.9081 | 0.000567 | 62 | 62 | [
"Br",
"Cd",
"Tl"
] |
mp-780865 | mp-780865 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74367200
_cell_length_b 5.69800700
_cell_length_c 7.91161374
_cell_angle_alpha 87.17441591
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 213.58678627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51472000 0.74533600 0.98640600 1
Co Co1 1 0.51615800 0.07266400 0.67063800 1
Co Co2 1 0.47046500 0.40337100 0.32950800 1
Co Co3 1 0.01615800 0.92733600 0.32936200 1
Co Co4 1 0.97046500 0.59662900 0.67049200 1
Co Co5 1 0.01472000 0.25466400 0.01359400 1
O O6 1 0.19901200 0.21757200 0.23871400 1
O O7 1 0.69901200 0.78242800 0.76128600 1
F F8 1 0.19748400 0.87555200 0.56223200 1
F F9 1 0.19573900 0.54706800 0.89618900 1
F F10 1 0.30807800 0.71201600 0.22551600 1
F F11 1 0.29897500 0.04580200 0.89695500 1
F F12 1 0.29937000 0.38483400 0.57509800 1
F F13 1 0.69748400 0.12444800 0.43776800 1
F F14 1 0.69573900 0.45293200 0.10381100 1
F F15 1 0.80807800 0.28798400 0.77448400 1
F F16 1 0.79897500 0.95419800 0.10304500 1
F F17 1 0.79937000 0.61516600 0.42490200 1
| # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69800700
_cell_length_b 4.74367200
_cell_length_c 7.91161374
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.82558409
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 213.58678622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74533600 0.98528000 0.01359400 1.0
Co Co1 1 0.07266400 0.98384200 0.32936200 1.0
Co Co2 1 0.40337100 0.02953500 0.67049200 1.0
Co Co3 1 0.92733600 0.48384200 0.67063800 1.0
Co Co4 1 0.59662900 0.52953500 0.32950800 1.0
Co Co5 1 0.25466400 0.48528000 0.98640600 1.0
O O6 1 0.21757200 0.30098800 0.76128600 1.0
O O7 1 0.78242800 0.80098800 0.23871400 1.0
F F8 1 0.87555200 0.30251600 0.43776800 1.0
F F9 1 0.54706800 0.30426100 0.10381100 1.0
F F10 1 0.71201600 0.19192200 0.77448400 1.0
F F11 1 0.04580200 0.20102500 0.10304500 1.0
F F12 1 0.38483400 0.20063000 0.42490200 1.0
F F13 1 0.12444800 0.80251600 0.56223200 1.0
F F14 1 0.45293200 0.80426100 0.89618900 1.0
F F15 1 0.28798400 0.69192200 0.22551600 1.0
F F16 1 0.95419800 0.70102500 0.89695500 1.0
F F17 1 0.61516600 0.70063000 0.57509800 1.0
| [
[
2.3020091481600007,
1.4493130712658189,
7.732531309015853
],
[
2.2951877478239995,
5.277542904593344,
5.045351653649208
],
[
2.5119403525199995,
3.3954630744677474,
2.439354346311593
],
[
4.667023747824,
0.41353660120967,
2.5853745097691516
],
[
... | [
[
4.743672,
0,
2.9046613655024615e-16
],
[
-3.4847811502373814e-16,
5.691079505803015,
-0.2808875765816396
],
[
0,
0,
7.91161374
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.080389 | 0.9765 | 0.059433 | 4 | 4 | [
"Co",
"F",
"O"
] |
mp-1218426 | mp-1218426 | Sr3MnRuO7 | # generated using pymatgen
data_Sr3MnRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60733932
_cell_length_b 10.60733932
_cell_length_c 10.60733932
_cell_angle_alpha 158.52854216
_cell_angle_beta 158.52854216
_cell_angle_gamma 30.54840697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3MnRuO7
_chemical_formula_sum 'Sr3 Mn1 Ru1 O7'
_cell_volume 159.80494523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68615200 0.68615200 0.00000000 1
Sr Sr1 1 0.31897200 0.31897200 0.00000000 1
Sr Sr2 1 0.49318400 0.49318400 0.00000000 1
Mn Mn3 1 0.89996300 0.89996300 0.00000000 1
Ru Ru4 1 0.09684900 0.09684900 0.00000000 1
O O5 1 0.80598800 0.80598800 0.00000000 1
O O6 1 0.19538100 0.19538100 0.00000000 1
O O7 1 0.90420300 0.40420300 0.50000000 1
O O8 1 0.40420300 0.90420300 0.50000000 1
O O9 1 0.09763600 0.59763600 0.50000000 1
O O10 1 0.59763600 0.09763600 0.50000000 1
O O11 1 0.99983200 0.99983200 0.00000000 1
| # generated using pymatgen
data_Sr3MnRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95185600
_cell_length_b 3.95185600
_cell_length_c 20.46529399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3MnRuO7
_chemical_formula_sum 'Sr6 Mn2 Ru2 O14'
_cell_volume 319.60989000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.18615200 1.0
Sr Sr1 1 0.00000000 0.00000000 0.31897200 1.0
Sr Sr2 1 0.00000000 0.00000000 0.49318400 1.0
Sr Sr3 1 0.00000000 0.00000000 0.68615200 1.0
Sr Sr4 1 0.50000000 0.50000000 0.81897200 1.0
Sr Sr5 1 0.50000000 0.50000000 0.99318400 1.0
Mn Mn6 1 0.50000000 0.50000000 0.39996300 1.0
Mn Mn7 1 0.00000000 0.00000000 0.89996300 1.0
Ru Ru8 1 0.00000000 0.00000000 0.09684900 1.0
Ru Ru9 1 0.50000000 0.50000000 0.59684900 1.0
O O10 1 0.50000000 0.50000000 0.30598800 1.0
O O11 1 0.00000000 0.00000000 0.19538100 1.0
O O12 1 0.50000000 0.00000000 0.40420300 1.0
O O13 1 0.00000000 0.50000000 0.40420300 1.0
O O14 1 0.00000000 0.50000000 0.09763600 1.0
O O15 1 0.50000000 0.00000000 0.09763600 1.0
O O16 1 0.50000000 0.50000000 0.49983200 1.0
O O17 1 0.00000000 0.00000000 0.80598800 1.0
O O18 1 0.50000000 0.50000000 0.69538100 1.0
O O19 1 0.00000000 0.50000000 0.90420300 1.0
O O20 1 0.50000000 0.00000000 0.90420300 1.0
O O21 1 0.50000000 0.00000000 0.59763600 1.0
O O22 1 0.00000000 0.50000000 0.59763600 1.0
O O23 1 0.00000000 0.00000000 0.99983200 1.0
| [
[
2.568344929588551,
2.6623908909735166,
2.938934552404265
],
[
1.1939484529385895,
1.2376676702474154,
6.297266596364265
],
[
1.846043771284205,
1.9136409850497893,
9.736626189951826
],
[
3.368663806076935,
3.4920153164505803,
7.1600726718481
],
[
... | [
[
3.8826859754364067,
0,
-0.7361490647138943
],
[
-0.1395723073445684,
3.8801765366471526,
-0.7361490642560923
],
[
0,
0,
10.60733932
]
] | [
38,
38,
38,
25,
44,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.495138 | 0 | 0.011782 | 107 | 107 | [
"Mn",
"O",
"Ru",
"Sr"
] |
mp-999269 | mp-999269 | RbSmTe2 | # generated using pymatgen
data_RbSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94904013
_cell_length_b 8.94904013
_cell_length_c 8.94904017
_cell_angle_alpha 29.84211931
_cell_angle_beta 29.84211931
_cell_angle_gamma 29.84211612
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSmTe2
_chemical_formula_sum 'Rb1 Sm1 Te2'
_cell_volume 157.15782628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.76582400 0.76582400 0.76582400 1
Te Te3 1 0.23417600 0.23417600 0.23417600 1
| # generated using pymatgen
data_RbSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60854025
_cell_length_b 4.60854025
_cell_length_c 25.63302447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSmTe2
_chemical_formula_sum 'Rb3 Sm3 Te6'
_cell_volume 471.47346272
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm4 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm5 1 1.00000000 1.00000000 0.50000000 1.0
Te Te6 1 0.00000000 0.00000000 0.76582400 1.0
Te Te7 1 0.33333333 0.66666667 0.90084267 1.0
Te Te8 1 0.66666667 0.33333333 0.09915733 1.0
Te Te9 1 0.00000000 0.00000000 0.23417600 1.0
Te Te10 1 0.33333333 0.66666667 0.43249067 1.0
Te Te11 1 0.66666667 0.33333333 0.56750933 1.0
| [
[
0,
0,
0
],
[
3.2608086696651126,
1.9717983006660276,
5.661163892244641
],
[
4.994411077275231,
3.02010092361852,
8.104471906628401
],
[
1.5272062620549949,
0.9234956777135354,
3.217855877860882
]
] | [
[
4.45314742130022,
0,
1.1866438072446415
],
[
2.0684699180300057,
3.9435966013320556,
1.1866438072446415
],
[
0,
0,
8.94904017
]
] | [
37,
62,
52,
52
] | [
1,
1,
1
] | -1.607445 | 1.3667 | 0 | 166 | 166 | [
"Rb",
"Sm",
"Te"
] |
mp-630511 | mp-630511 | Ca2FeClO3 | # generated using pymatgen
data_Ca2FeClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90141700
_cell_length_b 3.90141700
_cell_length_c 13.68039300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeClO3
_chemical_formula_sum 'Ca4 Fe2 Cl2 O6'
_cell_volume 208.23000891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34062000 1
Ca Ca1 1 0.00000000 0.50000000 0.09429200 1
Ca Ca2 1 0.50000000 0.00000000 0.90570800 1
Ca Ca3 1 0.50000000 0.00000000 0.65938000 1
Fe Fe4 1 0.00000000 0.50000000 0.79099600 1
Fe Fe5 1 0.50000000 0.00000000 0.20900400 1
Cl Cl6 1 0.00000000 0.50000000 0.57609000 1
Cl Cl7 1 0.50000000 0.00000000 0.42391000 1
O O8 1 0.50000000 0.50000000 0.76664500 1
O O9 1 0.50000000 0.00000000 0.06867200 1
O O10 1 0.00000000 0.50000000 0.93132800 1
O O11 1 0.50000000 0.50000000 0.23335500 1
O O12 1 0.00000000 0.00000000 0.76664500 1
O O13 1 0.00000000 0.00000000 0.23335500 1
| # generated using pymatgen
data_Ca2FeClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90141700
_cell_length_b 3.90141700
_cell_length_c 13.68039300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeClO3
_chemical_formula_sum 'Ca4 Fe2 Cl2 O6'
_cell_volume 208.23000891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34062000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.09429200 1.0
Ca Ca2 1 0.50000000 0.00000000 0.90570800 1.0
Ca Ca3 1 0.50000000 0.00000000 0.65938000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.79099600 1.0
Fe Fe5 1 0.50000000 0.00000000 0.20900400 1.0
Cl Cl6 1 0.00000000 0.50000000 0.57609000 1.0
Cl Cl7 1 0.50000000 0.00000000 0.42391000 1.0
O O8 1 0.50000000 0.50000000 0.76664500 1.0
O O9 1 0.50000000 0.00000000 0.06867200 1.0
O O10 1 0.00000000 0.50000000 0.93132800 1.0
O O11 1 0.50000000 0.50000000 0.23335500 1.0
O O12 1 0.00000000 0.00000000 0.76664500 1.0
O O13 1 0.00000000 0.00000000 0.23335500 1.0
| [
[
-1.1944644602972674e-16,
1.9507085,
4.65981546366
],
[
-1.1944644602972674e-16,
1.9507085,
1.2899516167560001
],
[
1.9507085,
0,
12.390441383244
],
[
1.9507085,
0,
9.02057753634
],
[
-1.1944644602972674e-16,
1.9507085,
10.821136141428001
... | [
[
3.901417,
0,
2.3889289205945347e-16
],
[
-2.3889289205945347e-16,
3.901417,
2.3889289205945347e-16
],
[
0,
0,
13.680393
]
] | [
20,
20,
20,
20,
26,
26,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.612169 | 0.5775 | 0.040259 | 129 | 129 | [
"Ca",
"Cl",
"Fe",
"O"
] |
mp-1221399 | mp-1221399 | Na2AlFe(SiO3)4 | # generated using pymatgen
data_Na2AlFe(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53199646
_cell_length_b 6.53199646
_cell_length_c 5.33493675
_cell_angle_alpha 76.91104289
_cell_angle_beta 76.91104289
_cell_angle_gamma 84.51247604
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlFe(SiO3)4
_chemical_formula_sum 'Na2 Al1 Fe1 Si4 O12'
_cell_volume 215.71565624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29888300 0.70111700 0.50000000 1
Na Na1 1 0.70146500 0.29853500 0.00000000 1
Al Al2 1 0.90115200 0.09884800 0.50000000 1
Fe Fe3 1 0.09788200 0.90211800 0.00000000 1
Si Si4 1 0.80091100 0.61543800 0.48449100 1
Si Si5 1 0.38456200 0.19908900 0.51550900 1
Si Si6 1 0.19944800 0.37813000 0.02101400 1
Si Si7 1 0.62187000 0.80055200 0.97898600 1
O O8 1 0.96084300 0.81304600 0.39450400 1
O O9 1 0.18695400 0.03915700 0.60549600 1
O O10 1 0.02944200 0.19015700 0.13071700 1
O O11 1 0.80984300 0.97055800 0.86928300 1
O O12 1 0.89548400 0.37691900 0.54752800 1
O O13 1 0.62308100 0.10451600 0.45247200 1
O O14 1 0.09967600 0.61453800 0.95123700 1
O O15 1 0.38546200 0.90032400 0.04876300 1
O O16 1 0.65797700 0.64262200 0.25840300 1
O O17 1 0.35737800 0.34202300 0.74159700 1
O O18 1 0.34843800 0.36075100 0.23776500 1
O O19 1 0.63924900 0.65156200 0.76223500 1
| # generated using pymatgen
data_Na2AlFe(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66924799
_cell_length_b 8.78484799
_cell_length_c 5.33493675
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81664828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlFe(SiO3)4
_chemical_formula_sum 'Na4 Al2 Fe2 Si8 O24'
_cell_volume 431.43131163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.70111700 0.50000000 1.0
Na Na1 1 0.00000000 0.29853500 0.00000000 1.0
Na Na2 1 0.50000000 0.20111700 0.50000000 1.0
Na Na3 1 0.50000000 0.79853500 0.00000000 1.0
Al Al4 1 0.00000000 0.09884800 0.50000000 1.0
Al Al5 1 0.50000000 0.59884800 0.50000000 1.0
Fe Fe6 1 0.00000000 0.90211800 0.00000000 1.0
Fe Fe7 1 0.50000000 0.40211800 0.00000000 1.0
Si Si8 1 0.20817450 0.40726350 0.51550900 1.0
Si Si9 1 0.79182550 0.40726350 0.48449100 1.0
Si Si10 1 0.78878900 0.58934100 0.97898600 1.0
Si Si11 1 0.21121100 0.58934100 0.02101400 1.0
Si Si12 1 0.70817450 0.90726350 0.51550900 1.0
Si Si13 1 0.29182550 0.90726350 0.48449100 1.0
Si Si14 1 0.28878900 0.08934100 0.97898600 1.0
Si Si15 1 0.71121100 0.08934100 0.02101400 1.0
O O16 1 0.38694450 0.42610150 0.60549600 1.0
O O17 1 0.61305550 0.42610150 0.39450400 1.0
O O18 1 0.60979950 0.58035750 0.86928300 1.0
O O19 1 0.39020050 0.58035750 0.13071700 1.0
O O20 1 0.13620150 0.24071750 0.45247200 1.0
O O21 1 0.86379850 0.24071750 0.54752800 1.0
O O22 1 0.85710700 0.75743100 0.04876300 1.0
O O23 1 0.14289300 0.75743100 0.95123700 1.0
O O24 1 0.15029950 0.49232250 0.74159700 1.0
O O25 1 0.84970050 0.49232250 0.25840300 1.0
O O26 1 0.85459450 0.50615650 0.76223500 1.0
O O27 1 0.14540550 0.50615650 0.23776500 1.0
O O28 1 0.88694450 0.92610150 0.60549600 1.0
O O29 1 0.11305550 0.92610150 0.39450400 1.0
O O30 1 0.10979950 0.08035750 0.86928300 1.0
O O31 1 0.89020050 0.08035750 0.13071700 1.0
O O32 1 0.63620150 0.74071750 0.45247200 1.0
O O33 1 0.36379850 0.74071750 0.54752800 1.0
O O34 1 0.35710700 0.25743100 0.04876300 1.0
O O35 1 0.64289300 0.25743100 0.95123700 1.0
O O36 1 0.65029950 0.99232250 0.74159700 1.0
O O37 1 0.34970050 0.99232250 0.25840300 1.0
O O38 1 0.35459450 0.00615650 0.76223500 1.0
O O39 1 0.64540550 0.00615650 0.23776500 1.0
| [
[
3.008677232972658,
1.8995028654748416,
5.3704749748844085
],
[
0.963450126825811,
4.458048057367967,
2.3881984972918975
],
[
3.8358833579158187,
5.727126689133825,
1.812662318226921
],
[
0.13443924545624386,
0.6220733179150649,
5.953773409404753
],
[... | [
[
5.19633313414379,
0,
1.208168897753923
],
[
1.3734828207049685,
6.355339264778666,
0.6246483204519089
],
[
0,
0,
6.531996459999999
]
] | [
11,
11,
13,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.944224 | 2.9823 | 0.017207 | 5 | 5 | [
"Al",
"Fe",
"Na",
"O",
"Si"
] |
mp-1224018 | mp-1224018 | Ho4CdSe7 | # generated using pymatgen
data_Ho4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93529738
_cell_length_b 6.93529738
_cell_length_c 12.13255834
_cell_angle_alpha 75.69838182
_cell_angle_beta 75.69838182
_cell_angle_gamma 33.40964904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4CdSe7
_chemical_formula_sum 'Ho4 Cd1 Se7'
_cell_volume 310.44780195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69422500 0.69422500 0.19870000 1
Ho Ho1 1 0.30649900 0.30649900 0.80401200 1
Ho Ho2 1 0.00003200 0.00003200 0.00239700 1
Ho Ho3 1 0.11521000 0.11521000 0.57141100 1
Cd Cd4 1 0.88406000 0.88406000 0.42183300 1
Se Se5 1 0.74216800 0.74216800 0.64722900 1
Se Se6 1 0.25789300 0.25789300 0.35089400 1
Se Se7 1 0.33968300 0.33968300 0.04893200 1
Se Se8 1 0.66045400 0.66045400 0.94895600 1
Se Se9 1 0.03804400 0.03804400 0.21805600 1
Se Se10 1 0.96179700 0.96179700 0.78517600 1
Se Se11 1 0.49993600 0.49993600 0.50240300 1
| # generated using pymatgen
data_Ho4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.28523201
_cell_length_b 3.98698000
_cell_length_c 12.13255834
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.94612351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4CdSe7
_chemical_formula_sum 'Ho8 Cd2 Se14'
_cell_volume 620.89560434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69422500 0.00000000 0.80130000 1.0
Ho Ho1 1 0.80649900 0.50000000 0.19598800 1.0
Ho Ho2 1 0.50003200 0.50000000 0.99760300 1.0
Ho Ho3 1 0.61521000 0.50000000 0.42858900 1.0
Ho Ho4 1 0.19422500 0.50000000 0.80130000 1.0
Ho Ho5 1 0.30649900 0.00000000 0.19598800 1.0
Ho Ho6 1 0.00003200 0.00000000 0.99760300 1.0
Ho Ho7 1 0.11521000 0.00000000 0.42858900 1.0
Cd Cd8 1 0.88406000 0.00000000 0.57816700 1.0
Cd Cd9 1 0.38406000 0.50000000 0.57816700 1.0
Se Se10 1 0.74216800 0.00000000 0.35277100 1.0
Se Se11 1 0.75789300 0.50000000 0.64910600 1.0
Se Se12 1 0.83968300 0.50000000 0.95106800 1.0
Se Se13 1 0.66045400 0.00000000 0.05104400 1.0
Se Se14 1 0.53804400 0.50000000 0.78194400 1.0
Se Se15 1 0.96179700 0.00000000 0.21482400 1.0
Se Se16 1 0.99993600 0.50000000 0.49759700 1.0
Se Se17 1 0.24216800 0.50000000 0.35277100 1.0
Se Se18 1 0.25789300 0.00000000 0.64910600 1.0
Se Se19 1 0.33968300 0.00000000 0.95106800 1.0
Se Se20 1 0.16045400 0.50000000 0.05104400 1.0
Se Se21 1 0.03804400 0.00000000 0.78194400 1.0
Se Se22 1 0.46179700 0.50000000 0.21482400 1.0
Se Se23 1 0.49993600 0.00000000 0.49759700 1.0
| [
[
1.8448010033881277e-16,
3.924859498121619,
1.3630310218161712
],
[
1.9934900007316014,
2.483735549819413,
9.091710125217256
],
[
1.9934900007316017,
6.417477405140606,
-1.6840100195907117
],
[
1.9934900007316019,
4.939078362463305,
5.614231754955874
],... | [
[
3.986980001463203,
0,
2.4413211485282104e-16
],
[
-1.993490000731601,
6.417888149982205,
-1.7132014068217285
],
[
0,
0,
12.13255834
]
] | [
67,
67,
67,
67,
48,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.874237 | 0.8681 | 0.070063 | 8 | 8 | [
"Cd",
"Ho",
"Se"
] |
mp-9905 | mp-9905 | Ba2Si | # generated using pymatgen
data_Ba2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41883500
_cell_length_b 8.52438700
_cell_length_c 10.17434700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si
_chemical_formula_sum 'Ba8 Si4'
_cell_volume 469.97594591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.47938800 0.66971400 1
Ba Ba1 1 0.25000000 0.52061200 0.33028600 1
Ba Ba2 1 0.75000000 0.97938800 0.83028600 1
Ba Ba3 1 0.25000000 0.02061200 0.16971400 1
Ba Ba4 1 0.25000000 0.14453100 0.58292200 1
Ba Ba5 1 0.75000000 0.85546900 0.41707800 1
Ba Ba6 1 0.25000000 0.64453100 0.91707800 1
Ba Ba7 1 0.75000000 0.35546900 0.08292200 1
Si Si8 1 0.25000000 0.74910000 0.60135700 1
Si Si9 1 0.75000000 0.25090000 0.39864300 1
Si Si10 1 0.25000000 0.24910000 0.89864300 1
Si Si11 1 0.75000000 0.75090000 0.10135700 1
| # generated using pymatgen
data_Ba2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41883500
_cell_length_b 8.52438700
_cell_length_c 10.17434700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si
_chemical_formula_sum 'Ba8 Si4'
_cell_volume 469.97594591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.47938800 0.33028600 1.0
Ba Ba1 1 0.25000000 0.52061200 0.66971400 1.0
Ba Ba2 1 0.75000000 0.97938800 0.16971400 1.0
Ba Ba3 1 0.25000000 0.02061200 0.83028600 1.0
Ba Ba4 1 0.25000000 0.14453100 0.41707800 1.0
Ba Ba5 1 0.75000000 0.85546900 0.58292200 1.0
Ba Ba6 1 0.25000000 0.64453100 0.08292200 1.0
Ba Ba7 1 0.75000000 0.35546900 0.91707800 1.0
Si Si8 1 0.25000000 0.74910000 0.39864300 1.0
Si Si9 1 0.75000000 0.25090000 0.60135700 1.0
Si Si10 1 0.25000000 0.24910000 0.10135700 1.0
Si Si11 1 0.75000000 0.75090000 0.89864300 1.0
| [
[
4.064126249999999,
4.0864888351560005,
6.813902626758
],
[
1.3547087499999997,
4.437898164844,
3.360444373242
],
[
4.064126249999998,
8.348682335156001,
8.447617873241999
],
[
1.35470875,
0.175704664844,
1.726729126758
],
[
1.35470875,
1.2320... | [
[
5.418835,
0,
3.318079468928824e-16
],
[
-5.219681627121655e-16,
8.524387,
5.219681627121655e-16
],
[
0,
0,
10.174347
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.290139 | 0.0553 | 0 | 62 | 62 | [
"Ba",
"Si"
] |
mp-1186204 | mp-1186204 | NaYb3 | # generated using pymatgen
data_NaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69198439
_cell_length_b 7.69198439
_cell_length_c 6.30199200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000336
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb3
_chemical_formula_sum 'Na2 Yb6'
_cell_volume 322.91279446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Na Na1 1 0.66666700 0.33333300 0.25000000 1
Yb Yb2 1 0.66915300 0.83457600 0.25000000 1
Yb Yb3 1 0.16542400 0.83457600 0.25000000 1
Yb Yb4 1 0.83457600 0.66915300 0.75000000 1
Yb Yb5 1 0.33084700 0.16542400 0.75000000 1
Yb Yb6 1 0.83457600 0.16542400 0.75000000 1
Yb Yb7 1 0.16542400 0.33084700 0.25000000 1
| # generated using pymatgen
data_NaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69198439
_cell_length_b 7.69198439
_cell_length_c 6.30199200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb3
_chemical_formula_sum 'Na2 Yb6'
_cell_volume 322.91280537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.75000000 1.0
Na Na1 1 0.66666667 0.33333333 0.25000000 1.0
Yb Yb2 1 0.66915300 0.83457650 0.25000000 1.0
Yb Yb3 1 0.16542350 0.83457650 0.25000000 1.0
Yb Yb4 1 0.83457650 0.66915300 0.75000000 1.0
Yb Yb5 1 0.33084700 0.16542350 0.75000000 1.0
Yb Yb6 1 0.83457650 0.16542350 0.75000000 1.0
Yb Yb7 1 0.16542350 0.33084700 0.25000000 1.0
| [
[
1.5754980000000018,
4.440969107808384,
2.6043203285090396e-7
],
[
4.7264940000000015,
2.2204845539041913,
3.845992325216018
],
[
4.7264940000000015,
2.2039219596166197,
-0.0000037167474588277264
],
[
4.726494000000002,
5.559489351177434,
1.93733428242844... | [
[
6.301992,
0,
3.8588571655261136e-16
],
[
2.5503832978585077e-15,
6.661453661712575,
-3.8459918043519496
],
[
0,
0,
7.69198439
]
] | [
11,
11,
70,
70,
70,
70,
70,
70
] | [
1,
1,
1
] | 0.071877 | 0 | 0.071877 | 194 | 194 | [
"Na",
"Yb"
] |
mp-1227142 | mp-1227142 | CaNdFeO4 | # generated using pymatgen
data_CaNdFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59220695
_cell_length_b 6.59220695
_cell_length_c 5.66909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.06182226
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdFeO4
_chemical_formula_sum 'Ca2 Nd2 Fe2 O8'
_cell_volume 185.75800753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60366700 0.39633300 0.51960500 1
Ca Ca1 1 0.39633300 0.60366700 0.01960500 1
Nd Nd2 1 0.88946700 0.11053300 0.48099200 1
Nd Nd3 1 0.11053300 0.88946700 0.98099200 1
Fe Fe4 1 0.25287200 0.74712800 0.49697000 1
Fe Fe5 1 0.74712800 0.25287200 0.99697000 1
O O6 1 0.42023600 0.57976400 0.43093600 1
O O7 1 0.07502700 0.92497300 0.57028000 1
O O8 1 0.57976400 0.42023600 0.93093600 1
O O9 1 0.92497300 0.07502700 0.07028000 1
O O10 1 0.52021400 0.97698700 0.75060900 1
O O11 1 0.47978600 0.02301300 0.25060900 1
O O12 1 0.97698700 0.52021400 0.25060900 1
O O13 1 0.02301300 0.47978600 0.75060900 1
| # generated using pymatgen
data_CaNdFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46101400
_cell_length_b 12.00025400
_cell_length_c 5.66909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdFeO4
_chemical_formula_sum 'Ca4 Nd4 Fe4 O16'
_cell_volume 371.51601489
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.89633300 0.51960500 1.0
Ca Ca1 1 0.00000000 0.60366700 0.01960500 1.0
Ca Ca2 1 0.00000000 0.39633300 0.51960500 1.0
Ca Ca3 1 0.50000000 0.10366700 0.01960500 1.0
Nd Nd4 1 0.50000000 0.61053300 0.48099200 1.0
Nd Nd5 1 0.00000000 0.88946700 0.98099200 1.0
Nd Nd6 1 0.00000000 0.11053300 0.48099200 1.0
Nd Nd7 1 0.50000000 0.38946700 0.98099200 1.0
Fe Fe8 1 0.00000000 0.74712800 0.49697000 1.0
Fe Fe9 1 0.50000000 0.75287200 0.99697000 1.0
Fe Fe10 1 0.50000000 0.24712800 0.49697000 1.0
Fe Fe11 1 0.00000000 0.25287200 0.99697000 1.0
O O12 1 0.00000000 0.57976400 0.43093600 1.0
O O13 1 0.00000000 0.92497300 0.57028000 1.0
O O14 1 0.50000000 0.92023600 0.93093600 1.0
O O15 1 0.50000000 0.57502700 0.07028000 1.0
O O16 1 0.24860050 0.72838650 0.75060900 1.0
O O17 1 0.25139950 0.77161350 0.25060900 1.0
O O18 1 0.74860050 0.77161350 0.25060900 1.0
O O19 1 0.75139950 0.72838650 0.75060900 1.0
O O20 1 0.50000000 0.07976400 0.43093600 1.0
O O21 1 0.50000000 0.42497300 0.57028000 1.0
O O22 1 0.00000000 0.42023600 0.93093600 1.0
O O23 1 0.00000000 0.07502700 0.07028000 1.0
O O24 1 0.74860050 0.22838650 0.75060900 1.0
O O25 1 0.75139950 0.27161350 0.25060900 1.0
O O26 1 0.24860050 0.27161350 0.25060900 1.0
O O27 1 0.25139950 0.22838650 0.75060900 1.0
| [
[
3.0005463182867804,
2.94569062708,
0.0013154172531922351
],
[
1.969985975654714,
0.11114262708,
4.328927207186345
],
[
4.421124447895259,
2.7267898232319996,
3.1229515056280115
],
[
0.5494078460462373,
5.561337823231999,
1.207291118811526
],
[
1.... | [
[
4.970532293941494,
0,
-2.261964325560462
],
[
2.1704523496811972e-15,
5.669096,
3.4713201352295317e-16
],
[
0,
0,
6.592206949999999
]
] | [
20,
20,
60,
60,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.879342 | 0 | 0.051876 | 36 | 36 | [
"Ca",
"Fe",
"Nd",
"O"
] |
mp-11488 | mp-11488 | LaTl | # generated using pymatgen
data_LaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99403100
_cell_length_b 3.99403100
_cell_length_c 3.99403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTl
_chemical_formula_sum 'La1 Tl1'
_cell_volume 63.71391533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99403100
_cell_length_b 3.99403100
_cell_length_c 3.99403100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTl
_chemical_formula_sum 'La1 Tl1'
_cell_volume 63.71391533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9970154999999998,
1.9970155,
1.9970155000000003
]
] | [
[
3.994031,
0,
2.445638639922651e-16
],
[
-2.445638639922651e-16,
3.994031,
2.445638639922651e-16
],
[
0,
0,
3.994031
]
] | [
57,
81
] | [
1,
1,
1
] | -0.42235 | 0 | 0 | 221 | 221 | [
"La",
"Tl"
] |
mp-862894 | mp-862894 | AcSbAu2 | # generated using pymatgen
data_AcSbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26789178
_cell_length_b 5.26789178
_cell_length_c 5.26789178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSbAu2
_chemical_formula_sum 'Ac1 Sb1 Au2'
_cell_volume 103.37024264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_AcSbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44992400
_cell_length_b 7.44992400
_cell_length_c 7.44992400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcSbAu2
_chemical_formula_sum 'Ac4 Sb4 Au8'
_cell_volume 413.48097062
_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
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.041418737244818,
2.1506078135336364,
5.267891779999999
],
[
0,
0,
0
],
[
1.5207093686224091,
1.0753039067668186,
2.63394589
],
[
4.5621281058672265,
3.225911720300455,
7.90183767
]
] | [
[
4.562128105867226,
0,
2.6339458899999997
],
[
1.5207093686224098,
4.301215627067273,
2.6339458899999997
],
[
0,
0,
5.26789178
]
] | [
89,
51,
79,
79
] | [
1,
1,
1
] | -0.719509 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Sb"
] |
mp-606949 | mp-606949 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46724402
_cell_length_b 2.46724402
_cell_length_c 31.98297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000043
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 168.60623971
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666700 0.33333300 0.63310000 1
C C1 1 0.66666700 0.33333300 0.13309700 1
C C2 1 0.66666700 0.33333300 0.36690300 1
C C3 1 0.66666700 0.33333300 0.86690000 1
C C4 1 0.00000000 0.00000000 0.25000000 1
C C5 1 0.33333300 0.66666700 0.86690300 1
C C6 1 0.00000000 0.00000000 0.75000000 1
C C7 1 0.66666700 0.33333300 0.25000000 1
C C8 1 0.33333300 0.66666700 0.36690000 1
C C9 1 0.33333300 0.66666700 0.75000000 1
C C10 1 0.33333300 0.66666700 0.13310000 1
C C11 1 0.33333300 0.66666700 0.63309700 1
| # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46724402
_cell_length_b 2.46724402
_cell_length_c 31.98297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 168.60624097
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.63310000 1.0
C C1 1 0.66666667 0.33333333 0.13309700 1.0
C C2 1 0.66666667 0.33333333 0.36690300 1.0
C C3 1 0.66666667 0.33333333 0.86690000 1.0
C C4 1 0.00000000 0.00000000 0.25000000 1.0
C C5 1 0.33333333 0.66666667 0.86690300 1.0
C C6 1 0.00000000 0.00000000 0.75000000 1.0
C C7 1 0.66666667 0.33333333 0.25000000 1.0
C C8 1 0.33333333 0.66666667 0.36690000 1.0
C C9 1 0.33333333 0.66666667 0.75000000 1.0
C C10 1 0.33333333 0.66666667 0.13310000 1.0
C C11 1 0.33333333 0.66666667 0.63309700 1.0
| [
[
-7.425731138163302e-16,
1.4244640021895698,
11.7345520599
],
[
-7.425731138163302e-16,
1.4244640021895698,
27.726133508813
],
[
-7.425731138163302e-16,
1.4244640021895698,
20.248322991187
],
[
-7.425731138163302e-16,
1.4244640021895698,
4.2569334401
],... | [
[
2.4672440039642765,
0,
6.989133437224177e-16
],
[
-1.2336220019821398,
2.136696003284355,
1.510751245904224e-16
],
[
0,
0,
31.982971
]
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.008355 | 0.0006 | 0.008355 | 194 | 194 | [
"C"
] |
mp-29016 | mp-29016 | SrThBr6 | # generated using pymatgen
data_SrThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28546000
_cell_length_b 9.37859100
_cell_length_c 13.47064500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrThBr6
_chemical_formula_sum 'Sr2 Th2 Br12'
_cell_volume 541.40646019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.26898500 1
Sr Sr1 1 0.50000000 0.75000000 0.73101500 1
Th Th2 1 0.00000000 0.25000000 0.75157100 1
Th Th3 1 0.00000000 0.75000000 0.24842900 1
Br Br4 1 0.50000000 0.07663600 0.64748800 1
Br Br5 1 0.50000000 0.92336400 0.35251200 1
Br Br6 1 0.50000000 0.57663600 0.35251200 1
Br Br7 1 0.50000000 0.42336400 0.64748800 1
Br Br8 1 0.50000000 0.25000000 0.90185300 1
Br Br9 1 0.50000000 0.75000000 0.09814700 1
Br Br10 1 0.00000000 0.25000000 0.42445000 1
Br Br11 1 0.00000000 0.75000000 0.57555000 1
Br Br12 1 0.00000000 0.04578100 0.15664300 1
Br Br13 1 0.00000000 0.95421900 0.84335700 1
Br Br14 1 0.00000000 0.54578100 0.84335700 1
Br Br15 1 0.00000000 0.45421900 0.15664300 1
| # generated using pymatgen
data_SrThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28546000
_cell_length_b 9.37859100
_cell_length_c 13.47064500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrThBr6
_chemical_formula_sum 'Sr2 Th2 Br12'
_cell_volume 541.40646019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.26898500 1.0
Sr Sr1 1 0.50000000 0.25000000 0.73101500 1.0
Th Th2 1 0.00000000 0.75000000 0.75157100 1.0
Th Th3 1 0.00000000 0.25000000 0.24842900 1.0
Br Br4 1 0.50000000 0.57663600 0.64748800 1.0
Br Br5 1 0.50000000 0.42336400 0.35251200 1.0
Br Br6 1 0.50000000 0.07663600 0.35251200 1.0
Br Br7 1 0.50000000 0.92336400 0.64748800 1.0
Br Br8 1 0.50000000 0.75000000 0.90185300 1.0
Br Br9 1 0.50000000 0.25000000 0.09814700 1.0
Br Br10 1 0.00000000 0.75000000 0.42445000 1.0
Br Br11 1 0.00000000 0.25000000 0.57555000 1.0
Br Br12 1 0.00000000 0.54578100 0.15664300 1.0
Br Br13 1 0.00000000 0.45421900 0.84335700 1.0
Br Br14 1 0.00000000 0.04578100 0.84335700 1.0
Br Br15 1 0.00000000 0.95421900 0.15664300 1.0
| [
[
2.14273,
2.34464775,
3.623401445325
],
[
2.1427299999999994,
7.03394325,
9.847243554675
],
[
-1.4356826810827718e-16,
2.34464775,
10.124146133295
],
[
-4.3070480432483155e-16,
7.03394325,
3.346498866705
],
[
2.14273,
0.718737699876,
8.722... | [
[
4.28546,
0,
2.624087435937008e-16
],
[
-5.742730724331087e-16,
9.378591,
5.742730724331087e-16
],
[
0,
0,
13.470645
]
] | [
38,
38,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.251779 | 2.1387 | 0.044654 | 51 | 51 | [
"Br",
"Sr",
"Th"
] |
mp-571527 | mp-571527 | Cs2LiInCl6 | # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03615123
_cell_length_b 13.03615123
_cell_length_c 13.03615137
_cell_angle_alpha 33.31001100
_cell_angle_beta 33.31001100
_cell_angle_gamma 33.31000634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiInCl6
_chemical_formula_sum 'Cs4 Li2 In2 Cl12'
_cell_volume 594.87652294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12613600 0.12613600 0.12613600 1
Cs Cs1 1 0.28929700 0.28929700 0.28929700 1
Cs Cs2 1 0.87386400 0.87386400 0.87386400 1
Cs Cs3 1 0.71070300 0.71070300 0.71070300 1
Li Li4 1 0.58910100 0.58910200 0.58910200 1
Li Li5 1 0.41089900 0.41089800 0.41089800 1
In In6 1 0.00000000 0.00000000 0.00000000 1
In In7 1 0.50000000 0.50000000 0.50000000 1
Cl Cl8 1 0.79814400 0.79814400 0.28454900 1
Cl Cl9 1 0.20185600 0.20185600 0.71545100 1
Cl Cl10 1 0.38549800 0.85479700 0.38549800 1
Cl Cl11 1 0.38549800 0.38549800 0.85479700 1
Cl Cl12 1 0.61450200 0.14520300 0.61450200 1
Cl Cl13 1 0.85479700 0.38549800 0.38549800 1
Cl Cl14 1 0.79814400 0.28454900 0.79814400 1
Cl Cl15 1 0.14520300 0.61450200 0.61450200 1
Cl Cl16 1 0.71545100 0.20185600 0.20185600 1
Cl Cl17 1 0.61450200 0.61450200 0.14520300 1
Cl Cl18 1 0.20185600 0.71545100 0.20185600 1
Cl Cl19 1 0.28454900 0.79814400 0.79814400 1
| # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47253653
_cell_length_b 7.47253653
_cell_length_c 36.90467107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiInCl6
_chemical_formula_sum 'Cs12 Li6 In6 Cl36'
_cell_volume 1784.62948360
_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
Cs Cs0 1 0.33333333 0.66666667 0.79280200 1.0
Cs Cs1 1 0.33333333 0.66666667 0.95596300 1.0
Cs Cs2 1 0.00000000 0.00000000 0.87386467 1.0
Cs Cs3 1 0.00000000 0.00000000 0.71070367 1.0
Cs Cs4 1 0.00000000 0.00000000 0.12613533 1.0
Cs Cs5 1 0.00000000 0.00000000 0.28929633 1.0
Cs Cs6 1 0.66666667 0.33333333 0.20719800 1.0
Cs Cs7 1 0.66666667 0.33333333 0.04403700 1.0
Cs Cs8 1 0.66666667 0.33333333 0.45946867 1.0
Cs Cs9 1 0.66666667 0.33333333 0.62262967 1.0
Cs Cs10 1 0.33333333 0.66666667 0.54053133 1.0
Cs Cs11 1 0.33333333 0.66666667 0.37737033 1.0
Li Li12 1 0.66666667 0.33333333 0.92243433 1.0
Li Li13 1 0.66666667 0.33333333 0.74423233 1.0
Li Li14 1 0.33333333 0.66666667 0.25576767 1.0
Li Li15 1 0.33333333 0.66666667 0.07756567 1.0
Li Li16 1 0.00000000 0.00000000 0.58910100 1.0
Li Li17 1 0.00000000 0.00000000 0.41089900 1.0
In In18 1 0.00000000 0.00000000 0.00000000 1.0
In In19 1 0.66666667 0.33333333 0.83333333 1.0
In In20 1 0.66666667 0.33333333 0.33333333 1.0
In In21 1 0.33333333 0.66666667 0.16666667 1.0
In In22 1 0.33333333 0.66666667 0.66666667 1.0
In In23 1 1.00000000 1.00000000 0.50000000 1.0
Cl Cl24 1 0.83786517 0.67573033 0.96027833 1.0
Cl Cl25 1 0.49546817 0.99093633 0.70638833 1.0
Cl Cl26 1 0.51023383 0.48976617 0.87526367 1.0
Cl Cl27 1 0.51023383 0.02046767 0.87526367 1.0
Cl Cl28 1 0.82309950 0.17690050 0.79140300 1.0
Cl Cl29 1 0.97953233 0.48976617 0.87526367 1.0
Cl Cl30 1 0.83786517 0.16213483 0.96027833 1.0
Cl Cl31 1 0.35380100 0.17690050 0.79140300 1.0
Cl Cl32 1 0.00906367 0.50453183 0.70638833 1.0
Cl Cl33 1 0.82309950 0.64619900 0.79140300 1.0
Cl Cl34 1 0.49546817 0.50453183 0.70638833 1.0
Cl Cl35 1 0.32426967 0.16213483 0.96027833 1.0
Cl Cl36 1 0.50453183 0.00906367 0.29361167 1.0
Cl Cl37 1 0.16213483 0.32426967 0.03972167 1.0
Cl Cl38 1 0.17690050 0.82309950 0.20859700 1.0
Cl Cl39 1 0.17690050 0.35380100 0.20859700 1.0
Cl Cl40 1 0.48976617 0.51023383 0.12473633 1.0
Cl Cl41 1 0.64619900 0.82309950 0.20859700 1.0
Cl Cl42 1 0.50453183 0.49546817 0.29361167 1.0
Cl Cl43 1 0.02046767 0.51023383 0.12473633 1.0
Cl Cl44 1 0.67573033 0.83786517 0.03972167 1.0
Cl Cl45 1 0.48976617 0.97953233 0.12473633 1.0
Cl Cl46 1 0.16213483 0.83786517 0.03972167 1.0
Cl Cl47 1 0.99093633 0.49546817 0.29361167 1.0
Cl Cl48 1 0.17119850 0.34239700 0.62694500 1.0
Cl Cl49 1 0.82880150 0.65760300 0.37305500 1.0
Cl Cl50 1 0.84356717 0.15643283 0.54193033 1.0
Cl Cl51 1 0.84356717 0.68713433 0.54193033 1.0
Cl Cl52 1 0.15643283 0.84356717 0.45806967 1.0
Cl Cl53 1 0.31286567 0.15643283 0.54193033 1.0
Cl Cl54 1 0.17119850 0.82880150 0.62694500 1.0
Cl Cl55 1 0.68713433 0.84356717 0.45806967 1.0
Cl Cl56 1 0.34239700 0.17119850 0.37305500 1.0
Cl Cl57 1 0.15643283 0.31286567 0.45806967 1.0
Cl Cl58 1 0.82880150 0.17119850 0.37305500 1.0
Cl Cl59 1 0.65760300 0.82880150 0.62694500 1.0
| [
[
1.3141126802410215,
0.8040095500172847,
8.643456050569538
],
[
3.0139599801459283,
1.8440219349856535,
2.9613624292909684
],
[
9.104107972395985,
5.570138591808084,
8.676077131034587
],
[
7.404260672491078,
4.5301262068397135,
14.358170752313155
],
[... | [
[
7.159048127052825,
0,
2.1416909058020637
],
[
3.259172525584181,
6.374148141825367,
2.1416909058020637
],
[
0,
0,
13.03615137
]
] | [
55,
55,
55,
55,
3,
3,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.015464 | 3.2284 | 0 | 166 | 166 | [
"Cl",
"Cs",
"In",
"Li"
] |
mp-865864 | mp-865864 | Tm(Al2Cu)4 | # generated using pymatgen
data_Tm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72034338
_cell_length_b 6.72034338
_cell_length_c 6.72034300
_cell_angle_alpha 98.34312766
_cell_angle_beta 98.34312766
_cell_angle_gamma 135.21847528
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Cu)4
_chemical_formula_sum 'Tm1 Al8 Cu4'
_cell_volume 197.67622711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.71804700 0.50000000 0.21804700 1
Al Al2 1 0.50000000 0.28195300 0.78195300 1
Al Al3 1 0.00000000 0.65238300 0.65238300 1
Al Al4 1 0.34761700 0.00000000 0.34761700 1
Al Al5 1 0.00000000 0.34761700 0.34761700 1
Al Al6 1 0.65238300 0.00000000 0.65238300 1
Al Al7 1 0.50000000 0.71804700 0.21804700 1
Al Al8 1 0.28195300 0.50000000 0.78195300 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78747000
_cell_length_b 8.78747000
_cell_length_c 5.11984400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Cu)4
_chemical_formula_sum 'Tm2 Al16 Cu8'
_cell_volume 395.35245423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.00000000 0.21804700 0.50000000 1.0
Al Al3 1 0.28195300 0.50000000 0.00000000 1.0
Al Al4 1 0.15238300 0.50000000 0.50000000 1.0
Al Al5 1 0.00000000 0.34761700 0.00000000 1.0
Al Al6 1 0.84761700 0.50000000 0.50000000 1.0
Al Al7 1 0.00000000 0.65238300 0.00000000 1.0
Al Al8 1 0.71804700 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.78195300 0.50000000 1.0
Al Al10 1 0.50000000 0.71804700 0.00000000 1.0
Al Al11 1 0.78195300 0.00000000 0.50000000 1.0
Al Al12 1 0.65238300 0.00000000 0.00000000 1.0
Al Al13 1 0.50000000 0.84761700 0.50000000 1.0
Al Al14 1 0.34761700 0.00000000 0.00000000 1.0
Al Al15 1 0.50000000 0.15238300 0.50000000 1.0
Al Al16 1 0.21804700 0.00000000 0.50000000 1.0
Al Al17 1 0.50000000 0.28195300 0.00000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu24 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu25 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.8508227258929089,
1.354874201587211,
2.227855717878959
],
[
4.2177462260271135,
4.858805425223573,
3.202984772552355
],
[
1.5441409164710849,
4.0536989559777,
2.9722633310210442
],
[
3.911063614548543,
2.1599806708330846,
3... | [
[
4.733845958944155,
0,
1.9502576803403033
],
[
2.3669239027857634,
6.213679626810785,
0.9751292205584514
],
[
0,
0,
6.72034338
]
] | [
69,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.295279 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Tm"
] |
mp-1214004 | mp-1214004 | CaThI6 | # generated using pymatgen
data_CaThI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73674773
_cell_length_b 7.73674773
_cell_length_c 14.35082100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999770
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThI6
_chemical_formula_sum 'Ca2 Th2 I12'
_cell_volume 743.91662030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666700 0.33333300 0.75000000 1
Ca Ca1 1 0.33333300 0.66666700 0.25000000 1
Th Th2 1 0.00000000 0.00000000 0.50000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.67292900 0.00075900 0.62266600 1
I I5 1 0.32707100 0.99924100 0.37733400 1
I I6 1 0.99924100 0.67217100 0.62266600 1
I I7 1 0.67292900 0.67217100 0.87733400 1
I I8 1 0.00075900 0.32782900 0.37733400 1
I I9 1 0.32707100 0.32782900 0.12266600 1
I I10 1 0.32782900 0.32707100 0.62266600 1
I I11 1 0.99924100 0.32707100 0.87733400 1
I I12 1 0.67217100 0.67292900 0.37733400 1
I I13 1 0.00075900 0.67292900 0.12266600 1
I I14 1 0.32782900 0.00075900 0.87733400 1
I I15 1 0.67217100 0.99924100 0.12266600 1
| # generated using pymatgen
data_CaThI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73674773
_cell_length_b 7.73674773
_cell_length_c 14.35082100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThI6
_chemical_formula_sum 'Ca2 Th2 I12'
_cell_volume 743.91660287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.75000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.25000000 1.0
Th Th2 1 0.00000000 0.00000000 0.50000000 1.0
Th Th3 1 0.00000000 0.00000000 0.00000000 1.0
I I4 1 0.67292900 0.00075900 0.62266600 1.0
I I5 1 0.32707100 0.99924100 0.37733400 1.0
I I6 1 0.99924100 0.67217000 0.62266600 1.0
I I7 1 0.67292900 0.67217000 0.87733400 1.0
I I8 1 0.00075900 0.32783000 0.37733400 1.0
I I9 1 0.32707100 0.32783000 0.12266600 1.0
I I10 1 0.32783000 0.32707100 0.62266600 1.0
I I11 1 0.99924100 0.32707100 0.87733400 1.0
I I12 1 0.67217000 0.67292900 0.37733400 1.0
I I13 1 0.00075900 0.67292900 0.12266600 1.0
I I14 1 0.32783000 0.00075900 0.87733400 1.0
I I15 1 0.67217000 0.99924100 0.12266600 1.0
| [
[
1.934128857111229e-15,
4.466813332805566,
3.587705250000001
],
[
3.8683739994820376,
2.2334066664027827,
10.76311575
],
[
0,
0,
7.1754105
],
[
0,
0,
0
],
[
1.2622968565189847,
2.1965331223404725,
5.415052691214
],
[
2.606077142963... | [
[
7.736747998964073,
0,
2.1916423364715563e-15
],
[
-3.868373999482035,
6.700219999208349,
4.737391671677525e-16
],
[
0,
0,
14.350821
]
] | [
20,
20,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.628336 | 3.0172 | 0.044329 | 163 | 163 | [
"Ca",
"I",
"Th"
] |
mp-731 | mp-731 | Mg3Hg | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89712418
_cell_length_b 4.89712418
_cell_length_c 8.63886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Hg
_chemical_formula_sum 'Mg6 Hg2'
_cell_volume 179.41952114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333300 0.66666700 0.92121900 1
Mg Mg1 1 0.66666700 0.33333300 0.42121900 1
Mg Mg2 1 0.00000000 0.00000000 0.25000000 1
Mg Mg3 1 0.00000000 0.00000000 0.75000000 1
Mg Mg4 1 0.33333300 0.66666700 0.57878100 1
Mg Mg5 1 0.66666700 0.33333300 0.07878100 1
Hg Hg6 1 0.66666700 0.33333300 0.75000000 1
Hg Hg7 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89712418
_cell_length_b 4.89712418
_cell_length_c 8.63886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Hg
_chemical_formula_sum 'Mg6 Hg2'
_cell_volume 179.41952542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.92121900 1.0
Mg Mg1 1 0.66666667 0.33333333 0.42121900 1.0
Mg Mg2 1 0.00000000 0.00000000 0.25000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.75000000 1.0
Mg Mg4 1 0.33333333 0.66666667 0.57878100 1.0
Mg Mg5 1 0.66666667 0.33333333 0.07878100 1.0
Hg Hg6 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg7 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
2.448561998955391,
1.4136779993105546,
0.6805786599080009
],
[
-1.2416526326014385e-15,
2.827355998621109,
5.000012659908001
],
[
0,
0,
6.479151
],
[
0,
0,
2.159717
],
[
2.448561998955391,
1.4136779993105546,
3.638855340092001
],
[
... | [
[
4.897123997910784,
0,
1.3872423248384464e-15
],
[
-2.448561998955395,
4.241033997931664,
2.9986237260320536e-16
],
[
0,
0,
8.638868
]
] | [
12,
12,
12,
12,
12,
12,
80,
80
] | [
1,
1,
1
] | -0.112886 | 0 | 0.043282 | 194 | 194 | [
"Mg",
"Hg"
] |
mp-762011 | mp-762011 | LiCrCoO4 | # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80966075
_cell_length_b 5.80966057
_cell_length_c 5.80966075
_cell_angle_alpha 89.38662873
_cell_angle_beta 121.03226473
_cell_angle_gamma 61.72043271
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrCoO4
_chemical_formula_sum 'Li2 Cr2 Co2 O8'
_cell_volume 139.26881238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.13017400 0.61982600 1
Li Li1 1 0.25000000 0.86982600 0.38017400 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.51977400 0.72853000 0.79124400 1
O O7 1 0.98022600 0.72853000 0.25169400 1
O O8 1 0.96360200 0.29081700 0.24558000 1
O O9 1 0.53639800 0.71802200 0.24558000 1
O O10 1 0.46360200 0.28197800 0.75442000 1
O O11 1 0.03639800 0.70918300 0.75442000 1
O O12 1 0.01977400 0.27147000 0.74830600 1
O O13 1 0.48022600 0.27147000 0.20875600 1
| # generated using pymatgen
data_LiCrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71878000
_cell_length_b 5.96007656
_cell_length_c 8.17200530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrCoO4
_chemical_formula_sum 'Li4 Cr4 Co4 O16'
_cell_volume 278.53762500
_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 0.50000000 0.75000000 0.11982600 1.0
Li Li1 1 0.00000000 0.75000000 0.38017400 1.0
Li Li2 1 0.00000000 0.25000000 0.61982600 1.0
Li Li3 1 0.50000000 0.25000000 0.88017400 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1.0
Co Co8 1 0.25000000 0.75000000 0.75000000 1.0
Co Co9 1 0.75000000 0.75000000 0.75000000 1.0
Co Co10 1 0.75000000 0.25000000 0.25000000 1.0
Co Co11 1 0.25000000 0.25000000 0.25000000 1.0
O O12 1 0.26977400 0.75000000 0.52147000 1.0
O O13 1 0.73022600 0.75000000 0.52147000 1.0
O O14 1 0.50000000 0.53639750 0.74558050 1.0
O O15 1 0.50000000 0.96360250 0.74558050 1.0
O O16 1 0.00000000 0.53639750 0.75441950 1.0
O O17 1 0.00000000 0.96360250 0.75441950 1.0
O O18 1 0.76977400 0.75000000 0.97853000 1.0
O O19 1 0.23022600 0.75000000 0.97853000 1.0
O O20 1 0.76977400 0.25000000 0.02147000 1.0
O O21 1 0.23022600 0.25000000 0.02147000 1.0
O O22 1 0.00000000 0.03639750 0.24558050 1.0
O O23 1 0.00000000 0.46360250 0.24558050 1.0
O O24 1 0.50000000 0.03639750 0.25441950 1.0
O O25 1 0.50000000 0.46360250 0.25441950 1.0
O O26 1 0.26977400 0.25000000 0.47853000 1.0
O O27 1 0.73022600 0.25000000 0.47853000 1.0
| [
[
3.396098746396336,
4.188573669104741,
8.517622229805736
],
[
3.3106074403883263,
0.6268419072343677,
2.859166174038692
],
[
7.591749639731215e-17,
0,
2.904830375
],
[
5.842435818705226,
2.4077077881695543,
10.000554803651248
],
[
0.86427036807943... | [
[
4.97816545062579,
0,
2.814660453458063
],
[
1.728540736158873,
4.815415576339109,
2.7524672003863664
],
[
0,
0,
5.809660750000001
]
] | [
3,
3,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.885836 | 0.5994 | 0.026804 | 74 | 74 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1224240 | mp-1224240 | HfUC2 | # generated using pymatgen
data_HfUC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95396794
_cell_length_b 5.95396794
_cell_length_c 5.95396821
_cell_angle_alpha 32.86637019
_cell_angle_beta 32.86637019
_cell_angle_gamma 32.86637284
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfUC2
_chemical_formula_sum 'Hf1 U1 C2'
_cell_volume 55.30491583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.25239800 0.25239800 0.25239800 1
C C3 1 0.74760200 0.74760200 0.74760200 1
| # generated using pymatgen
data_HfUC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36871991
_cell_length_b 3.36871991
_cell_length_c 16.88202585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfUC2
_chemical_formula_sum 'Hf3 U3 C6'
_cell_volume 165.91475077
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33333333 1.0
Hf Hf2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.33333333 0.66666667 0.16666667 1.0
U U4 1 1.00000000 1.00000000 0.50000000 1.0
U U5 1 0.66666667 0.33333333 0.83333333 1.0
C C6 1 0.00000000 0.00000000 0.25239800 1.0
C C7 1 0.66666667 0.33333333 0.08093533 1.0
C C8 1 0.66666667 0.33333333 0.58573133 1.0
C C9 1 0.33333333 0.66666667 0.41426867 1.0
C C10 1 0.33333333 0.66666667 0.91906467 1.0
C C11 1 0.00000000 0.00000000 0.74760200 1.0
| [
[
0,
0,
0
],
[
2.353060414488735,
1.4373935373243674,
3.9299851963629244
],
[
1.1878154849922555,
0.7255905080671914,
1.9267303441128993
],
[
3.518305343985215,
2.149196566581543,
5.9332400486129515
]
] | [
[
3.2311084953709983,
0,
0.9530010913629245
],
[
1.4750123336064722,
2.8747870746487347,
0.9530010913629247
],
[
0,
0,
5.95396821
]
] | [
72,
92,
6,
6
] | [
1,
1,
1
] | -0.540785 | 0 | 0 | 166 | 166 | [
"C",
"Hf",
"U"
] |
mp-675925 | mp-675925 | Ce2PbS4 | # generated using pymatgen
data_Ce2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55002568
_cell_length_b 7.55002568
_cell_length_c 7.55002568
_cell_angle_alpha 109.53493696
_cell_angle_beta 109.53493696
_cell_angle_gamma 109.34386299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PbS4
_chemical_formula_sum 'Ce4 Pb2 S8'
_cell_volume 331.30026767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.49273600 0.11773600 1
Ce Ce1 1 0.37500000 0.75726400 0.88226400 1
Ce Ce2 1 0.24273600 0.12500000 0.61773600 1
Ce Ce3 1 0.50726400 0.62500000 0.38226400 1
Pb Pb4 1 0.75000000 0.25000000 0.50000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.61191100 0.01699100 0.74743600 1
S S7 1 0.76699100 0.86191100 0.24743600 1
S S8 1 0.98300900 0.73044500 0.59492000 1
S S9 1 0.26955500 0.86447500 0.25256400 1
S S10 1 0.13808900 0.38552500 0.90508000 1
S S11 1 0.13552500 0.38808900 0.40508000 1
S S12 1 0.48044500 0.23300900 0.09492000 1
S S13 1 0.61447500 0.51955500 0.75256400 1
| # generated using pymatgen
data_Ce2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71116200
_cell_length_b 8.71116200
_cell_length_c 8.73171600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PbS4
_chemical_formula_sum 'Ce8 Pb4 S16'
_cell_volume 662.60053537
_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 0.86773600 0.25000000 0.62500000 1.0
Ce Ce1 1 0.63226400 0.25000000 0.12500000 1.0
Ce Ce2 1 0.25000000 0.36773600 0.87500000 1.0
Ce Ce3 1 0.25000000 0.13226400 0.37500000 1.0
Ce Ce4 1 0.36773600 0.75000000 0.12500000 1.0
Ce Ce5 1 0.13226400 0.75000000 0.62500000 1.0
Ce Ce6 1 0.75000000 0.86773600 0.37500000 1.0
Ce Ce7 1 0.75000000 0.63226400 0.87500000 1.0
Pb Pb8 1 0.00000000 0.50000000 0.25000000 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb10 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.07625800 0.67117800 0.94073300 1.0
S S13 1 0.17117800 0.07625800 0.69073300 1.0
S S14 1 0.17117800 0.42374200 0.55926700 1.0
S S15 1 0.42374200 0.82882200 0.44073300 1.0
S S16 1 0.57625800 0.32882200 0.80926700 1.0
S S17 1 0.32882200 0.07625800 0.05926700 1.0
S S18 1 0.92374200 0.17117800 0.30926700 1.0
S S19 1 0.32882200 0.42374200 0.19073300 1.0
S S20 1 0.57625800 0.17117800 0.44073300 1.0
S S21 1 0.67117800 0.57625800 0.19073300 1.0
S S22 1 0.67117800 0.92374200 0.05926700 1.0
S S23 1 0.92374200 0.32882200 0.94073300 1.0
S S24 1 0.07625800 0.82882200 0.30926700 1.0
S S25 1 0.82882200 0.57625800 0.55926700 1.0
S S26 1 0.42374200 0.67117800 0.80926700 1.0
S S27 1 0.82882200 0.92374200 0.69073300 1.0
| [
[
4.940399980698982,
2.3126159301310207,
2.552190701247332
],
[
-2.2825946245113147,
5.396103836972382,
1.2346936512515105
],
[
0.911018742210569,
3.128284819151953,
2.4851169223180247
],
[
3.529836224413205,
1.4969470411100896,
-1.2228221385819604
],
... | [
[
7.115429382277936,
0,
-2.5245895694081044
],
[
-3.5660992208722155,
6.166975813682721,
-2.5008465424744424
],
[
0,
0,
7.55002568
]
] | [
58,
58,
58,
58,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.839797 | 0 | 0.047542 | 122 | 122 | [
"Ce",
"Pb",
"S"
] |
mp-1228354 | mp-1228354 | Ba2TiVS6 | # generated using pymatgen
data_Ba2TiVS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81155863
_cell_length_b 6.81155863
_cell_length_c 5.66442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TiVS6
_chemical_formula_sum 'Ba2 Ti1 V1 S6'
_cell_volume 227.60388167
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75209500 1
Ba Ba1 1 0.66666700 0.33333300 0.24790500 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.16500000 0.83500000 0.24282900 1
S S5 1 0.16500000 0.33000000 0.24282900 1
S S6 1 0.67000000 0.83500000 0.24282900 1
S S7 1 0.83500000 0.16500000 0.75717100 1
S S8 1 0.83500000 0.67000000 0.75717100 1
S S9 1 0.33000000 0.16500000 0.75717100 1
| # generated using pymatgen
data_Ba2TiVS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81155863
_cell_length_b 6.81155863
_cell_length_c 5.66442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TiVS6
_chemical_formula_sum 'Ba2 Ti1 V1 S6'
_cell_volume 227.60389550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75209500 1.0
Ba Ba1 1 0.66666667 0.33333333 0.24790500 1.0
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.16500000 0.83500000 0.24282900 1.0
S S5 1 0.16500000 0.33000000 0.24282900 1.0
S S6 1 0.67000000 0.83500000 0.24282900 1.0
S S7 1 0.83500000 0.16500000 0.75717100 1.0
S S8 1 0.83500000 0.67000000 0.75717100 1.0
S S9 1 0.33000000 0.16500000 0.75717100 1.0
| [
[
1.4042400233400019,
3.9326549645226603,
4.2280872280388973e-7
],
[
4.260187976660001,
1.9663274822613301,
3.405779526404362
],
[
2.832214,
0,
1.734230904800161e-16
],
[
0,
0,
0
],
[
4.288940613188002,
4.925650343064631,
1.719919083642926
... | [
[
5.664428,
0,
3.468461809600322e-16
],
[
2.258465955127669e-15,
5.8989824467839895,
-3.4057786807869164
],
[
0,
0,
6.81155863
]
] | [
56,
56,
22,
23,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.801968 | 0 | 0.02834 | 164 | 164 | [
"Ba",
"S",
"Ti",
"V"
] |
mp-861 | mp-861 | Hf2Ni | # generated using pymatgen
data_Hf2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23257125
_cell_length_b 5.23257125
_cell_length_c 5.23257125
_cell_angle_alpha 104.47151206
_cell_angle_beta 104.47151206
_cell_angle_gamma 120.01341777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ni
_chemical_formula_sum 'Hf4 Ni2'
_cell_volume 107.44280459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16423000 0.33577000 0.50000000 1
Hf Hf1 1 0.33577000 0.83577000 0.17153900 1
Hf Hf2 1 0.83577000 0.66423000 0.50000000 1
Hf Hf3 1 0.66423000 0.16423000 0.82846100 1
Ni Ni4 1 0.25000000 0.25000000 0.00000000 1
Ni Ni5 1 0.75000000 0.75000000 0.00000000 1
| # generated using pymatgen
data_Hf2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40899800
_cell_length_b 6.40899800
_cell_length_c 5.23151000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ni
_chemical_formula_sum 'Hf8 Ni4'
_cell_volume 214.88560903
_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 0.83577000 0.66423000 0.50000000 1.0
Hf Hf1 1 0.83577000 0.33577000 0.00000000 1.0
Hf Hf2 1 0.16423000 0.33577000 0.50000000 1.0
Hf Hf3 1 0.16423000 0.66423000 0.00000000 1.0
Hf Hf4 1 0.33577000 0.16423000 0.00000000 1.0
Hf Hf5 1 0.33577000 0.83577000 0.50000000 1.0
Hf Hf6 1 0.66423000 0.83577000 0.00000000 1.0
Hf Hf7 1 0.66423000 0.16423000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.25000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
4.919544405409331,
2.265922972687735,
7.174508263184474
],
[
3.398197374881842,
0.777388321623763,
4.5777052937727305
],
[
1.8768458137886093,
2.265922972687735,
1.9808997093449128
],
[
3.398192844316098,
3.7544576237517076,
4.577702678756656
],
[
... | [
[
4.530926812432202,
0,
2.61522448147476
],
[
2.265463406765737,
4.531845945375471,
1.3076122410546263
],
[
0,
0,
5.23257125
]
] | [
72,
72,
72,
72,
28,
28
] | [
1,
1,
1
] | -0.34002 | 0 | 0.006081 | 140 | 140 | [
"Hf",
"Ni"
] |
mp-11023 | mp-11023 | ScAuO2 | # generated using pymatgen
data_ScAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26874011
_cell_length_b 3.26874011
_cell_length_c 12.30613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAuO2
_chemical_formula_sum 'Sc2 Au2 O4'
_cell_volume 113.87100434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
Au Au2 1 0.66666700 0.33333300 0.75000000 1
Au Au3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.41851000 1
O O5 1 0.66666700 0.33333300 0.91851000 1
O O6 1 0.33333300 0.66666700 0.08149000 1
O O7 1 0.66666700 0.33333300 0.58149000 1
| # generated using pymatgen
data_ScAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26874011
_cell_length_b 3.26874011
_cell_length_c 12.30613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAuO2
_chemical_formula_sum 'Sc2 Au2 O4'
_cell_volume 113.87100712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666667 0.33333333 0.75000000 1.0
Au Au3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.33333333 0.66666667 0.41851000 1.0
O O5 1 0.66666667 0.33333333 0.91851000 1.0
O O6 1 0.33333333 0.66666667 0.08149000 1.0
O O7 1 0.66666667 0.33333333 0.58149000 1.0
| [
[
0,
0,
0
],
[
0,
0,
6.1530685
],
[
-3.430122854184097e-16,
1.8872080026722753,
3.0765342500000004
],
[
1.6343700023815562,
0.9436040013361375,
9.22960275
],
[
1.6343700023815562,
0.9436040013361375,
7.155895604130001
],
[
-3.430122... | [
[
3.268740004763112,
0,
9.259586821641726e-16
],
[
-1.6343700023815566,
2.8308120040084126,
2.0015260564780336e-16
],
[
0,
0,
12.306137
]
] | [
21,
21,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563698 | 1.8236 | 0.012146 | 194 | 194 | [
"Sc",
"Au",
"O"
] |
mp-762649 | mp-762649 | Na3LiMn5O9 | # generated using pymatgen
data_Na3LiMn5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34110400
_cell_length_b 5.35129362
_cell_length_c 8.47587347
_cell_angle_alpha 90.04093092
_cell_angle_beta 108.26112707
_cell_angle_gamma 118.91527715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3LiMn5O9
_chemical_formula_sum 'Na3 Li1 Mn5 O9'
_cell_volume 197.97037767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29807100 0.15137800 0.47870200 1
Na Na1 1 0.64263200 0.82142000 0.48171200 1
Na Na2 1 0.96739300 0.47435400 0.47982200 1
Li Li3 1 0.77136100 0.05108400 0.16948000 1
Mn Mn4 1 0.44700100 0.39623500 0.15405300 1
Mn Mn5 1 0.10917300 0.73414400 0.15370300 1
Mn Mn6 1 0.19897800 0.93044100 0.81949400 1
Mn Mn7 1 0.52811200 0.60242600 0.82014300 1
Mn Mn8 1 0.86764500 0.26998900 0.82367900 1
O O9 1 0.67477400 0.39447000 0.99322800 1
O O10 1 0.32295800 0.67844600 0.96293000 1
O O11 1 0.83069000 0.73686300 0.28405900 1
O O12 1 0.49407200 0.07344100 0.28409300 1
O O13 1 0.19865700 0.44821400 0.26710800 1
O O14 1 0.43127300 0.87658300 0.69354700 1
O O15 1 0.74861700 0.55541300 0.68779100 1
O O16 1 0.10988200 0.19746700 0.68786700 1
O O17 1 0.04993400 0.01788000 0.99318100 1
| # generated using pymatgen
data_Na3LiMn5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34110400
_cell_length_b 5.35129362
_cell_length_c 8.47587347
_cell_angle_alpha 90.04093092
_cell_angle_beta 108.26112707
_cell_angle_gamma 118.91527715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3LiMn5O9
_chemical_formula_sum 'Na3 Li1 Mn5 O9'
_cell_volume 197.97037767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29807100 0.15137800 0.47870200 1.0
Na Na1 1 0.64263200 0.82142000 0.48171200 1.0
Na Na2 1 0.96739300 0.47435400 0.47982200 1.0
Li Li3 1 0.77136100 0.05108400 0.16948000 1.0
Mn Mn4 1 0.44700100 0.39623500 0.15405300 1.0
Mn Mn5 1 0.10917300 0.73414400 0.15370300 1.0
Mn Mn6 1 0.19897800 0.93044100 0.81949400 1.0
Mn Mn7 1 0.52811200 0.60242600 0.82014300 1.0
Mn Mn8 1 0.86764500 0.26998900 0.82367900 1.0
O O9 1 0.67477400 0.39447000 0.99322800 1.0
O O10 1 0.32295800 0.67844600 0.96293000 1.0
O O11 1 0.83069000 0.73686300 0.28405900 1.0
O O12 1 0.49407200 0.07344100 0.28409300 1.0
O O13 1 0.19865700 0.44821400 0.26710800 1.0
O O14 1 0.43127300 0.87658300 0.69354700 1.0
O O15 1 0.74861700 0.55541300 0.68779100 1.0
O O16 1 0.10988200 0.19746700 0.68786700 1.0
O O17 1 0.04993400 0.01788000 0.99318100 1.0
| [
[
1.0992074476317806,
0.6970906501753259,
3.5579796546566738
],
[
1.020383837246604,
3.782611752480652,
3.0042644800452876
],
[
3.613681862369857,
2.184384377341929,
2.4460435652000685
],
[
3.773182521424206,
0.23524011926142732,
0.14532629707471545
],
... | [
[
5.07211687262082,
0,
-1.6736255164436242
],
[
-2.7259146025656285,
4.6049667070203455,
-0.003822853171523689
],
[
0,
0,
8.47587347
]
] | [
11,
11,
11,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999728 | 0.5579 | 0.053788 | 1 | 1 | [
"Li",
"Mn",
"Na",
"O"
] |
mp-31420 | mp-31420 | CeAgSn | # generated using pymatgen
data_CeAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85058849
_cell_length_b 4.85058849
_cell_length_c 7.51047800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000672
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgSn
_chemical_formula_sum 'Ce2 Ag2 Sn2'
_cell_volume 153.03368810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73132200 1
Ce Ce1 1 0.00000000 0.00000000 0.23132200 1
Ag Ag2 1 0.66666700 0.33333300 0.52910000 1
Ag Ag3 1 0.33333300 0.66666700 0.02910000 1
Sn Sn4 1 0.33333300 0.66666700 0.45757800 1
Sn Sn5 1 0.66666700 0.33333300 0.95757800 1
| # generated using pymatgen
data_CeAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85058849
_cell_length_b 4.85058849
_cell_length_c 7.51047800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgSn
_chemical_formula_sum 'Ce2 Ag2 Sn2'
_cell_volume 153.03369830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73132200 1.0
Ce Ce1 1 0.00000000 0.00000000 0.23132200 1.0
Ag Ag2 1 0.66666667 0.33333333 0.52910000 1.0
Ag Ag3 1 0.33333333 0.66666667 0.02910000 1.0
Sn Sn4 1 0.33333333 0.66666667 0.45757800 1.0
Sn Sn5 1 0.66666667 0.33333333 0.95757800 1.0
| [
[
0,
0,
2.017900208084
],
[
0,
0,
5.773139208083999
],
[
1.765298129697635e-15,
2.8004886652473835,
3.5366840902000005
],
[
2.4252939986561555,
1.4002443326236917,
7.291923090200001
],
[
2.4252939986561555,
1.4002443326236917,
4.07384849771... | [
[
4.850587997312309,
0,
1.374059748761865e-15
],
[
-2.4252939986561537,
4.200732997871076,
2.970128834129746e-16
],
[
0,
0,
7.510478
]
] | [
58,
58,
47,
47,
50,
50
] | [
1,
1,
1
] | -0.466028 | 0 | 0 | 186 | 186 | [
"Ag",
"Ce",
"Sn"
] |
mp-27830 | mp-27830 | Cs2SeCl6 | # generated using pymatgen
data_Cs2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54636519
_cell_length_b 7.54636519
_cell_length_c 7.54636519
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SeCl6
_chemical_formula_sum 'Cs2 Se1 Cl6'
_cell_volume 303.87743836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77168300 0.22831700 0.77168300 1
Cl Cl4 1 0.22831700 0.22831700 0.77168300 1
Cl Cl5 1 0.77168300 0.77168300 0.22831700 1
Cl Cl6 1 0.22831700 0.77168300 0.22831700 1
Cl Cl7 1 0.22831700 0.77168300 0.77168300 1
Cl Cl8 1 0.77168300 0.22831700 0.22831700 1
| # generated using pymatgen
data_Cs2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67217200
_cell_length_b 10.67217200
_cell_length_c 10.67217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SeCl6
_chemical_formula_sum 'Cs8 Se4 Cl24'
_cell_volume 1215.50975288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Se Se8 1 0.00000000 0.00000000 0.00000000 1.0
Se Se9 1 0.00000000 0.50000000 0.50000000 1.0
Se Se10 1 0.50000000 0.00000000 0.50000000 1.0
Se Se11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.27168300 1.0
Cl Cl13 1 0.72831700 0.50000000 0.00000000 1.0
Cl Cl14 1 0.77168300 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.72831700 1.0
Cl Cl16 1 0.00000000 0.77168300 0.00000000 1.0
Cl Cl17 1 0.00000000 0.22831700 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.77168300 1.0
Cl Cl19 1 0.72831700 0.00000000 0.50000000 1.0
Cl Cl20 1 0.77168300 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.22831700 1.0
Cl Cl22 1 0.00000000 0.27168300 0.50000000 1.0
Cl Cl23 1 0.00000000 0.72831700 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.77168300 1.0
Cl Cl25 1 0.22831700 0.50000000 0.50000000 1.0
Cl Cl26 1 0.27168300 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.22831700 1.0
Cl Cl28 1 0.50000000 0.77168300 0.50000000 1.0
Cl Cl29 1 0.50000000 0.22831700 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.27168300 1.0
Cl Cl31 1 0.22831700 0.00000000 0.00000000 1.0
Cl Cl32 1 0.27168300 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.72831700 1.0
Cl Cl34 1 0.50000000 0.27168300 0.00000000 1.0
Cl Cl35 1 0.50000000 0.72831700 0.00000000 1.0
| [
[
6.535343960774581,
4.6211860320502565,
11.319547785000001
],
[
2.17844798692486,
1.540395344016751,
3.773182595
],
[
0,
0,
0
],
[
5.540590542713136,
1.4067937750394908,
5.496146056085231
],
[
1.9895068361228938,
1.4067937750394908,
7.5463... | [
[
6.535343960774582,
0,
3.773182595000001
],
[
2.178447986924859,
6.1615813760670095,
3.7731825950000006
],
[
0,
0,
7.5463651899999995
]
] | [
55,
55,
34,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.565494 | 2.8235 | 0 | 225 | 225 | [
"Cs",
"Se",
"Cl"
] |
mp-867969 | mp-867969 | LiGdHg2 | # generated using pymatgen
data_LiGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10208514
_cell_length_b 5.10208514
_cell_length_c 5.10208514
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdHg2
_chemical_formula_sum 'Li1 Gd1 Hg2'
_cell_volume 93.91351735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiGdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21543800
_cell_length_b 7.21543800
_cell_length_c 7.21543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdHg2
_chemical_formula_sum 'Li4 Gd4 Hg8'
_cell_volume 375.65406962
_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 0.00000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.94569022900739,
2.0829175362060792,
5.10208514
],
[
4.418535343511085,
3.124376304309119,
7.653127710000001
],
[
1.4728451145036945,
1.0414587681030387,
2.55104257
]
] | [
[
4.418535343511085,
0,
2.551042570000001
],
[
1.4728451145036947,
4.1658350724121584,
2.5510425700000003
],
[
0,
0,
5.10208514
]
] | [
3,
64,
80,
80
] | [
1,
1,
1
] | -0.441387 | 0 | 0.004366 | 225 | 225 | [
"Gd",
"Hg",
"Li"
] |
mp-1178388 | mp-1178388 | CsTlO2 | # generated using pymatgen
data_CsTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60581000
_cell_length_b 3.60577684
_cell_length_c 13.50318000
_cell_angle_alpha 89.99867566
_cell_angle_beta 90.00067630
_cell_angle_gamma 120.00066247
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlO2
_chemical_formula_sum 'Cs2 Tl2 O4'
_cell_volume 152.04266503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33327300 0.66645600 0.75000000 1
Cs Cs1 1 0.66673200 0.33317200 0.25000000 1
Tl Tl2 1 0.99998800 0.00013000 0.00001700 1
Tl Tl3 1 0.00000000 0.00026800 0.49999100 1
O O4 1 0.33333400 0.66672700 0.41313800 1
O O5 1 0.33333300 0.66657100 0.08685700 1
O O6 1 0.66667000 0.33338700 0.58683900 1
O O7 1 0.66667100 0.33328900 0.91315700 1
| # generated using pymatgen
data_CsTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60579342
_cell_length_b 3.60579342
_cell_length_c 13.50318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlO2
_chemical_formula_sum 'Cs2 Tl2 O4'
_cell_volume 152.04367994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333333 0.66666667 0.41313800 1.0
O O5 1 0.33333333 0.66666667 0.08686200 1.0
O O6 1 0.66666667 0.33333333 0.58686200 1.0
O O7 1 0.66666667 0.33333333 0.91313800 1.0
| [
[
1.803378285903555,
1.0404369260475153,
3.3757944219031977
],
[
3.6060702806187495,
2.081308950959706,
10.127383827272673
],
[
3.605544579210007,
0.00044342611567433396,
13.502991217095708
],
[
3.6052741515897346,
0.0008368887253573381,
6.7517522887849415... | [
[
3.6057573141826755,
0,
0.000040782501203011565
],
[
1.8029118181354047,
3.1227191244676797,
-0.00004256176150557723
],
[
0,
0,
13.50318
]
] | [
55,
55,
81,
81,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.252733 | 0.9781 | 0.018104 | 194 | 194 | [
"Cs",
"O",
"Tl"
] |
mp-1225028 | mp-1225028 | FeCo(BiO3)2 | # generated using pymatgen
data_FeCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76283700
_cell_length_b 3.76283700
_cell_length_c 9.76354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo(BiO3)2
_chemical_formula_sum 'Fe1 Co1 Bi2 O6'
_cell_volume 138.24141355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.78773900 1
Co Co1 1 0.50000000 0.50000000 0.28600200 1
Bi Bi2 1 0.00000000 0.00000000 0.00413800 1
Bi Bi3 1 0.00000000 0.00000000 0.49775600 1
O O4 1 0.50000000 0.50000000 0.10530900 1
O O5 1 0.50000000 0.50000000 0.60095000 1
O O6 1 0.00000000 0.50000000 0.36279200 1
O O7 1 0.00000000 0.50000000 0.86816100 1
O O8 1 0.50000000 0.00000000 0.36279200 1
O O9 1 0.50000000 0.00000000 0.86816100 1
| # generated using pymatgen
data_FeCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76283700
_cell_length_b 3.76283700
_cell_length_c 9.76354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo(BiO3)2
_chemical_formula_sum 'Fe1 Co1 Bi2 O6'
_cell_volume 138.24141355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.78773900 1.0
Co Co1 1 0.50000000 0.50000000 0.28600200 1.0
Bi Bi2 1 0.00000000 0.00000000 0.00413800 1.0
Bi Bi3 1 0.00000000 0.00000000 0.49775600 1.0
O O4 1 0.50000000 0.50000000 0.10530900 1.0
O O5 1 0.50000000 0.50000000 0.60095000 1.0
O O6 1 0.00000000 0.50000000 0.36279200 1.0
O O7 1 0.00000000 0.50000000 0.86816100 1.0
O O8 1 0.50000000 0.00000000 0.36279200 1.0
O O9 1 0.50000000 0.00000000 0.86816100 1.0
| [
[
1.8814184999999999,
1.8814185,
7.691122023799
],
[
1.8814184999999999,
1.8814185,
2.7923922530820002
],
[
0,
0,
0.040401532658
],
[
0,
0,
4.859861113996
],
[
1.8814184999999999,
1.8814185,
1.0281887391690003
],
[
1.881418499999999... | [
[
3.762837,
0,
2.3040731438816147e-16
],
[
-2.3040731438816147e-16,
3.762837,
2.3040731438816147e-16
],
[
0,
0,
9.763541
]
] | [
26,
27,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.52141 | 0.6765 | 0.047762 | 99 | 99 | [
"Bi",
"Co",
"Fe",
"O"
] |
mp-2210 | mp-2210 | ZrCu | # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27333300
_cell_length_b 3.27333300
_cell_length_c 3.27333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu
_chemical_formula_sum 'Zr1 Cu1'
_cell_volume 35.07281032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27333300
_cell_length_b 3.27333300
_cell_length_c 3.27333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu
_chemical_formula_sum 'Zr1 Cu1'
_cell_volume 35.07281032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6366665,
1.6366665,
1.6366665000000002
],
[
0,
0,
0
]
] | [
[
3.273333,
0,
2.0043383904967015e-16
],
[
-2.0043383904967015e-16,
3.273333,
2.0043383904967015e-16
],
[
0,
0,
3.273333
]
] | [
40,
29
] | [
1,
1,
1
] | -0.107564 | 0 | 0.041775 | 221 | 221 | [
"Zr",
"Cu"
] |
mp-861889 | mp-861889 | Sc3Tc | # generated using pymatgen
data_Sc3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25228110
_cell_length_b 6.25228110
_cell_length_c 4.77954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999044
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Tc
_chemical_formula_sum 'Sc6 Tc2'
_cell_volume 161.80584987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17177900 0.34355800 0.25000000 1
Sc Sc1 1 0.65644200 0.82822100 0.25000000 1
Sc Sc2 1 0.17177900 0.82822100 0.25000000 1
Sc Sc3 1 0.82822100 0.65644200 0.75000000 1
Sc Sc4 1 0.34355800 0.17177900 0.75000000 1
Sc Sc5 1 0.82822100 0.17177900 0.75000000 1
Tc Tc6 1 0.33333300 0.66666700 0.75000000 1
Tc Tc7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Sc3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25228110
_cell_length_b 6.25228110
_cell_length_c 4.77954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Tc
_chemical_formula_sum 'Sc6 Tc2'
_cell_volume 161.80583448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17177900 0.34355800 0.25000000 1.0
Sc Sc1 1 0.65644200 0.82822100 0.25000000 1.0
Sc Sc2 1 0.17177900 0.82822100 0.25000000 1.0
Sc Sc3 1 0.82822100 0.65644200 0.75000000 1.0
Sc Sc4 1 0.34355800 0.17177900 0.75000000 1.0
Sc Sc5 1 0.82822100 0.17177900 0.75000000 1.0
Tc Tc6 1 0.33333333 0.66666667 0.75000000 1.0
Tc Tc7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
3.584658750000002,
4.4845142369372315,
-1.515125405641406
],
[
3.584658750000001,
1.86024109774285,
-3.1038767935652227e-7
],
[
3.584658750000002,
4.484514236937231,
1.5151239091278945
],
[
1.1948862500000004,
0.9301205488714254,
4.64126505219081
],
... | [
[
4.779545,
0,
2.926627242815368e-16
],
[
2.0730301257068052e-15,
5.414634785808657,
-3.1261414534505967
],
[
0,
0,
6.2522811
]
] | [
21,
21,
21,
21,
21,
21,
43,
43
] | [
1,
1,
1
] | -0.070241 | 0 | 0.044148 | 194 | 194 | [
"Sc",
"Tc"
] |
mp-1079116 | mp-1079116 | Mg7Sc | # generated using pymatgen
data_Mg7Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40770831
_cell_length_b 6.40770831
_cell_length_c 6.40770831
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Sc
_chemical_formula_sum 'Mg7 Sc1'
_cell_volume 186.03437684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.50000000 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg7Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06186800
_cell_length_b 9.06186800
_cell_length_c 9.06186800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Sc
_chemical_formula_sum 'Mg28 Sc4'
_cell_volume 744.13750629
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.25000000 0.00000000 1.0
Mg Mg3 1 0.75000000 0.00000000 0.25000000 1.0
Mg Mg4 1 0.00000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.75000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.00000000 0.75000000 1.0
Mg Mg7 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.00000000 0.75000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.50000000 1.0
Mg Mg10 1 0.75000000 0.50000000 0.75000000 1.0
Mg Mg11 1 0.00000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.75000000 0.25000000 0.50000000 1.0
Mg Mg13 1 0.75000000 0.50000000 0.25000000 1.0
Mg Mg14 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg15 1 0.50000000 0.25000000 0.75000000 1.0
Mg Mg16 1 0.25000000 0.25000000 0.50000000 1.0
Mg Mg17 1 0.25000000 0.00000000 0.75000000 1.0
Mg Mg18 1 0.50000000 0.25000000 0.25000000 1.0
Mg Mg19 1 0.25000000 0.75000000 0.50000000 1.0
Mg Mg20 1 0.25000000 0.00000000 0.25000000 1.0
Mg Mg21 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg22 1 0.50000000 0.75000000 0.25000000 1.0
Mg Mg23 1 0.25000000 0.75000000 0.00000000 1.0
Mg Mg24 1 0.25000000 0.50000000 0.25000000 1.0
Mg Mg25 1 0.50000000 0.75000000 0.75000000 1.0
Mg Mg26 1 0.25000000 0.25000000 0.00000000 1.0
Mg Mg27 1 0.25000000 0.50000000 0.75000000 1.0
Sc Sc28 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc29 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc30 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc31 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.6994921176671034,
2.6159359633485892,
6.40770831
],
[
3.699492117667102,
2.6159359633485897,
3.2038541549999993
],
[
0.9248730294167762,
2.6159359633485892,
4.8057812325
],
[
0.9248730294167762,
2.6159359633485892,
8.009635387500001
],
[
1.8497... | [
[
5.549238176500654,
0,
3.2038541549999997
],
[
1.8497460588335504,
5.231871926697179,
3.2038541549999993
],
[
0,
0,
6.40770831
]
] | [
12,
12,
12,
12,
12,
12,
12,
21
] | [
1,
1,
1
] | 0.015681 | 0 | 0.048175 | 225 | 225 | [
"Mg",
"Sc"
] |
mp-571609 | mp-571609 | HfGaPt | # generated using pymatgen
data_HfGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17824070
_cell_length_b 7.17824070
_cell_length_c 7.06671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaPt
_chemical_formula_sum 'Hf6 Ga6 Pt6'
_cell_volume 315.34382904
_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
Hf Hf0 1 0.40959400 0.38594200 0.25000000 1
Hf Hf1 1 0.59040600 0.97634800 0.75000000 1
Hf Hf2 1 0.38594200 0.40959400 0.75000000 1
Hf Hf3 1 0.02365200 0.61405800 0.75000000 1
Hf Hf4 1 0.97634800 0.59040600 0.25000000 1
Hf Hf5 1 0.61405800 0.02365200 0.25000000 1
Ga Ga6 1 0.26793100 0.00000000 0.00000000 1
Ga Ga7 1 0.26793100 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.26793100 0.50000000 1
Ga Ga9 1 0.00000000 0.26793100 0.00000000 1
Ga Ga10 1 0.73206900 0.73206900 0.00000000 1
Ga Ga11 1 0.73206900 0.73206900 0.50000000 1
Pt Pt12 1 0.66666700 0.33333300 0.53258600 1
Pt Pt13 1 0.00000000 0.00000000 0.75000000 1
Pt Pt14 1 0.66666700 0.33333300 0.96741400 1
Pt Pt15 1 0.33333300 0.66666700 0.03258600 1
Pt Pt16 1 0.33333300 0.66666700 0.46741400 1
Pt Pt17 1 0.00000000 0.00000000 0.25000000 1
| # generated using pymatgen
data_HfGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17824070
_cell_length_b 7.17824070
_cell_length_c 7.06671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaPt
_chemical_formula_sum 'Hf6 Ga6 Pt6'
_cell_volume 315.34384968
_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
Hf Hf0 1 0.40959400 0.38594200 0.25000000 1.0
Hf Hf1 1 0.59040600 0.97634800 0.75000000 1.0
Hf Hf2 1 0.38594200 0.40959400 0.75000000 1.0
Hf Hf3 1 0.02365200 0.61405800 0.75000000 1.0
Hf Hf4 1 0.97634800 0.59040600 0.25000000 1.0
Hf Hf5 1 0.61405800 0.02365200 0.25000000 1.0
Ga Ga6 1 0.26793100 0.00000000 0.00000000 1.0
Ga Ga7 1 0.26793100 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.26793100 0.50000000 1.0
Ga Ga9 1 0.00000000 0.26793100 0.00000000 1.0
Ga Ga10 1 0.73206900 0.73206900 0.00000000 1.0
Ga Ga11 1 0.73206900 0.73206900 0.50000000 1.0
Pt Pt12 1 0.66666667 0.33333333 0.53258600 1.0
Pt Pt13 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt14 1 0.66666667 0.33333333 0.96741400 1.0
Pt Pt15 1 0.33333333 0.66666667 0.03258600 1.0
Pt Pt16 1 0.33333333 0.66666667 0.46741400 1.0
Pt Pt17 1 0.00000000 0.00000000 0.25000000 1.0
| [
[
5.300037750000001,
3.670281569345531,
4.889423173497654
],
[
1.7666792500000008,
2.546256828545972,
1.3003026973543441
],
[
1.7666792500000006,
3.817315135532461,
-2.0341478864469513
],
[
1.7666792500000013,
6.069504831704574,
0.7338465843906036
],
[... | [
[
7.066717,
0,
4.327116177265093e-16
],
[
2.3800444325844897e-15,
6.216538397891504,
-3.5891196523510023
],
[
0,
0,
7.1782407
]
] | [
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.96545 | 0 | 0 | 190 | 190 | [
"Ga",
"Hf",
"Pt"
] |
mp-864642 | mp-864642 | HoSnRh2 | # generated using pymatgen
data_HoSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70083740
_cell_length_b 4.70083740
_cell_length_c 4.70083740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnRh2
_chemical_formula_sum 'Ho1 Sn1 Rh2'
_cell_volume 73.45319469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_HoSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64798801
_cell_length_b 6.64798801
_cell_length_c 6.64798801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnRh2
_chemical_formula_sum 'Ho4 Sn4 Rh8'
_cell_volume 293.81277948
_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 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.7140297383066607,
1.9191088322985896,
4.7008374
],
[
0,
0,
0
],
[
4.07104460745999,
2.878663248447885,
7.0512561
],
[
1.35701486915333,
0.9595544161492946,
2.3504187
]
] | [
[
4.07104460745999,
0,
2.3504187000000005
],
[
1.35701486915333,
3.83821766459718,
2.3504187
],
[
0,
0,
4.700837399999999
]
] | [
67,
50,
45,
45
] | [
1,
1,
1
] | -0.810081 | 0 | 0 | 225 | 225 | [
"Ho",
"Rh",
"Sn"
] |
mp-1069950 | mp-1069950 | Pr2AlNi2 | # generated using pymatgen
data_Pr2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48745820
_cell_length_b 5.48745820
_cell_length_c 5.48745820
_cell_angle_alpha 135.66667468
_cell_angle_beta 120.07013466
_cell_angle_gamma 77.50548804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlNi2
_chemical_formula_sum 'Pr2 Al1 Ni2'
_cell_volume 97.13721745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70496600 0.20496600 0.50000000 1
Pr Pr1 1 0.29503400 0.79503400 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.72824900 0.50000000 0.22824900 1
Ni Ni4 1 0.27175100 0.50000000 0.77175100 1
| # generated using pymatgen
data_Pr2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14085800
_cell_length_b 5.48164000
_cell_length_c 8.55883800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlNi2
_chemical_formula_sum 'Pr4 Al2 Ni4'
_cell_volume 194.27443494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29503400 1.0
Pr Pr1 1 0.00000000 0.50000000 0.20496600 1.0
Pr Pr2 1 0.00000000 0.50000000 0.79503400 1.0
Pr Pr3 1 0.50000000 0.00000000 0.70496600 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.72824900 0.00000000 1.0
Ni Ni7 1 0.50000000 0.27175100 0.00000000 1.0
Ni Ni8 1 0.00000000 0.22824900 0.50000000 1.0
Ni Ni9 1 0.00000000 0.77175100 0.50000000 1.0
| [
[
2.7197031630672504,
1.3618925382545168,
1.1880711885444892
],
[
-0.0003589375113127616,
3.2541603175333473,
-0.0008810132753716254
],
[
0,
0,
0
],
[
1.6142756763341546,
1.2544169796132079,
-1.5252078833580287
],
[
1.1050685492217829,
3.361635... | [
[
3.834808317649159,
0,
-1.5623540404093195
],
[
-1.1154640920932217,
4.616052855787864,
-2.737913984321563
],
[
0,
0,
5.4874582
]
] | [
59,
59,
13,
28,
28
] | [
1,
1,
1
] | -0.387585 | 0 | 0.022648 | 71 | 71 | [
"Al",
"Ni",
"Pr"
] |
mp-1189091 | mp-1189091 | K3B6ClO10 | # generated using pymatgen
data_K3B6ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60637587
_cell_length_b 6.60637587
_cell_length_c 6.60637645
_cell_angle_alpha 100.50825247
_cell_angle_beta 100.50825247
_cell_angle_gamma 100.50824328
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3B6ClO10
_chemical_formula_sum 'K3 B6 Cl1 O10'
_cell_volume 271.71698668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38466300 0.92250100 0.38466300 1
K K1 1 0.38466300 0.38466300 0.92250100 1
K K2 1 0.92250100 0.38466300 0.38466300 1
B B3 1 0.81223400 0.07544000 0.81223400 1
B B4 1 0.81223400 0.81223400 0.07544000 1
B B5 1 0.07544000 0.81223400 0.81223400 1
B B6 1 0.93188600 0.93188600 0.48452000 1
B B7 1 0.48452000 0.93188600 0.93188600 1
B B8 1 0.93188600 0.48452000 0.93188600 1
Cl Cl9 1 0.43807700 0.43807700 0.43807700 1
O O10 1 0.81991500 0.05486600 0.58834700 1
O O11 1 0.58834700 0.81991500 0.05486600 1
O O12 1 0.05486600 0.58834700 0.81991500 1
O O13 1 0.58834700 0.05486600 0.81991500 1
O O14 1 0.81991500 0.58834700 0.05486600 1
O O15 1 0.05486600 0.81991500 0.58834700 1
O O16 1 0.93882800 0.93882800 0.27872500 1
O O17 1 0.27872500 0.93882800 0.93882800 1
O O18 1 0.93882800 0.27872500 0.93882800 1
O O19 1 0.89687500 0.89687500 0.89687500 1
| # generated using pymatgen
data_K3B6ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15912456
_cell_length_b 10.15912456
_cell_length_c 9.11999974
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3B6ClO10
_chemical_formula_sum 'K9 B18 Cl3 O30'
_cell_volume 815.15092959
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.82072067 0.17927933 0.56394233 1.0
K K1 1 0.82072067 0.64144133 0.56394233 1.0
K K2 1 0.35855867 0.17927933 0.56394233 1.0
K K3 1 0.48738733 0.51261267 0.89727567 1.0
K K4 1 0.48738733 0.97477467 0.89727567 1.0
K K5 1 0.02522533 0.51261267 0.89727567 1.0
K K6 1 0.15405400 0.84594600 0.23060900 1.0
K K7 1 0.15405400 0.30810800 0.23060900 1.0
K K8 1 0.69189200 0.84594600 0.23060900 1.0
B B9 1 0.24559800 0.75440200 0.56663600 1.0
B B10 1 0.24559800 0.49119600 0.56663600 1.0
B B11 1 0.50880400 0.75440200 0.56663600 1.0
B B12 1 0.14912200 0.29824400 0.78276400 1.0
B B13 1 0.70175600 0.85087800 0.78276400 1.0
B B14 1 0.14912200 0.85087800 0.78276400 1.0
B B15 1 0.91226467 0.08773533 0.89996933 1.0
B B16 1 0.91226467 0.82452933 0.89996933 1.0
B B17 1 0.17547067 0.08773533 0.89996933 1.0
B B18 1 0.81578867 0.63157733 0.11609733 1.0
B B19 1 0.36842267 0.18421133 0.11609733 1.0
B B20 1 0.81578867 0.18421133 0.11609733 1.0
B B21 1 0.57893133 0.42106867 0.23330267 1.0
B B22 1 0.57893133 0.15786267 0.23330267 1.0
B B23 1 0.84213733 0.42106867 0.23330267 1.0
B B24 1 0.48245533 0.96491067 0.44943067 1.0
B B25 1 0.03508933 0.51754467 0.44943067 1.0
B B26 1 0.48245533 0.51754467 0.44943067 1.0
Cl Cl27 1 0.00000000 0.00000000 0.43807700 1.0
Cl Cl28 1 0.66666667 0.33333333 0.77141033 1.0
Cl Cl29 1 0.33333333 0.66666667 0.10474367 1.0
O O30 1 0.33220567 0.89936233 0.48770933 1.0
O O31 1 0.10063767 0.43284333 0.48770933 1.0
O O32 1 0.56715667 0.66779433 0.48770933 1.0
O O33 1 0.10063767 0.66779433 0.48770933 1.0
O O34 1 0.33220567 0.43284333 0.48770933 1.0
O O35 1 0.56715667 0.89936233 0.48770933 1.0
O O36 1 0.22003433 0.44006867 0.71879367 1.0
O O37 1 0.55993133 0.77996567 0.71879367 1.0
O O38 1 0.22003433 0.77996567 0.71879367 1.0
O O39 1 0.00000000 0.00000000 0.89687500 1.0
O O40 1 0.99887233 0.23269567 0.82104267 1.0
O O41 1 0.76730433 0.76617667 0.82104267 1.0
O O42 1 0.23382333 0.00112767 0.82104267 1.0
O O43 1 0.76730433 0.00112767 0.82104267 1.0
O O44 1 0.99887233 0.76617667 0.82104267 1.0
O O45 1 0.23382333 0.23269567 0.82104267 1.0
O O46 1 0.88670100 0.77340200 0.05212700 1.0
O O47 1 0.22659800 0.11329900 0.05212700 1.0
O O48 1 0.88670100 0.11329900 0.05212700 1.0
O O49 1 0.66666667 0.33333333 0.23020833 1.0
O O50 1 0.66553900 0.56602900 0.15437600 1.0
O O51 1 0.43397100 0.09951000 0.15437600 1.0
O O52 1 0.90049000 0.33446100 0.15437600 1.0
O O53 1 0.43397100 0.33446100 0.15437600 1.0
O O54 1 0.66553900 0.09951000 0.15437600 1.0
O O55 1 0.90049000 0.56602900 0.15437600 1.0
O O56 1 0.55336767 0.10673533 0.38546033 1.0
O O57 1 0.89326467 0.44663233 0.38546033 1.0
O O58 1 0.55336767 0.44663233 0.38546033 1.0
O O59 1 0.33333333 0.66666667 0.56354167 1.0
| [
[
-0.38815371586102504,
3.8962668910398315,
3.230383048290412
],
[
3.1054149777323112,
3.8962668910398315,
-0.9707924209859142
],
[
3.884682108452635,
0.4907177494424938,
3.230383048290412
],
[
5.733499677006502,
1.1889199724102157,
-0.09973528839779737
... | [
[
6.4955780245972505,
0,
-1.2048519668770648
],
[
-1.4488881981569242,
6.331923630530638,
-1.2048519668770648
],
[
0,
0,
6.60637645
]
] | [
19,
19,
19,
5,
5,
5,
5,
5,
5,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.7596 | 5.6441 | 0 | 160 | 160 | [
"B",
"Cl",
"K",
"O"
] |
mp-573568 | mp-573568 | K2TcI6 | # generated using pymatgen
data_K2TcI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06790800
_cell_length_b 8.00736700
_cell_length_c 14.08057496
_cell_angle_alpha 55.82799012
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TcI6
_chemical_formula_sum 'K4 Tc2 I12'
_cell_volume 752.59787826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45687600 0.73427100 0.25101100 1
K K1 1 0.95687600 0.26572900 0.24898900 1
K K2 1 0.04312400 0.73427100 0.75101100 1
K K3 1 0.54312400 0.26572900 0.74898900 1
Tc Tc4 1 0.00000000 0.00000000 0.00000000 1
Tc Tc5 1 0.50000000 0.00000000 0.50000000 1
I I6 1 0.80184500 0.30435700 0.97391300 1
I I7 1 0.49880500 0.18456200 0.26565300 1
I I8 1 0.50119500 0.81543800 0.73434700 1
I I9 1 0.27926700 0.21610200 0.98045500 1
I I10 1 0.30184500 0.69564300 0.52608700 1
I I11 1 0.22073300 0.21610200 0.48045500 1
I I12 1 0.19815500 0.69564300 0.02608700 1
I I13 1 0.77926700 0.78389800 0.51954500 1
I I14 1 0.72073300 0.78389800 0.01954500 1
I I15 1 0.99880500 0.81543800 0.23434700 1
I I16 1 0.00119500 0.18456200 0.76565300 1
I I17 1 0.69815500 0.30435700 0.47391300 1
| # generated using pymatgen
data_K2TcI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00736700
_cell_length_b 8.06790800
_cell_length_c 14.08057496
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.17200988
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TcI6
_chemical_formula_sum 'K4 Tc2 I12'
_cell_volume 752.59787844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26572900 0.54312400 0.25101100 1.0
K K1 1 0.73427100 0.04312400 0.24898900 1.0
K K2 1 0.26572900 0.95687600 0.75101100 1.0
K K3 1 0.73427100 0.45687600 0.74898900 1.0
Tc Tc4 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc5 1 0.00000000 0.50000000 0.50000000 1.0
I I6 1 0.69564300 0.19815500 0.97391300 1.0
I I7 1 0.81543800 0.50119500 0.26565300 1.0
I I8 1 0.18456200 0.49880500 0.73434700 1.0
I I9 1 0.78389800 0.72073300 0.98045500 1.0
I I10 1 0.30435700 0.69815500 0.52608700 1.0
I I11 1 0.78389800 0.77926700 0.48045500 1.0
I I12 1 0.30435700 0.80184500 0.02608700 1.0
I I13 1 0.21610200 0.22073300 0.51954500 1.0
I I14 1 0.21610200 0.27926700 0.01954500 1.0
I I15 1 0.18456200 0.00119500 0.23434700 1.0
I I16 1 0.81543800 0.99880500 0.76565300 1.0
I I17 1 0.69564300 0.30184500 0.47391300 1.0
| [
[
7.88923200244761,
3.6860335354080003,
8.79253374968778
],
[
4.121388310997083,
7.7199875354079985,
8.784199939270351
],
[
3.8856918979660455,
0.347920464592,
2.93362252003507
],
[
0.11784820651551915,
4.381874464592,
2.925288709617641
],
[
0,
... | [
[
8.00708020896313,
0,
0.06777019935026234
],
[
-4.940168854007661e-16,
8.067908,
4.940168854007661e-16
],
[
0,
0,
11.650052259955157
]
] | [
19,
19,
19,
19,
43,
43,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.975733 | 0.7361 | 0 | 14 | 14 | [
"I",
"K",
"Tc"
] |
mp-1185314 | mp-1185314 | LiCd2Cu | # generated using pymatgen
data_LiCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57905098
_cell_length_b 4.57905098
_cell_length_c 4.57905098
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Cu
_chemical_formula_sum 'Li1 Cd2 Cu1'
_cell_volume 67.89088007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47575600
_cell_length_b 6.47575600
_cell_length_c 6.47575600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Cu
_chemical_formula_sum 'Li4 Cd8 Cu4'
_cell_volume 271.56352013
_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
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.3218581579680093,
0.934694867265938,
2.289525489999999
],
[
3.965574473904028,
2.804084601797814,
6.86857647
],
[
2.643716315936019,
1.8693897345318764,
4.579050979999999
]
] | [
[
3.965574473904029,
0,
2.2895254900000004
],
[
1.3218581579680084,
3.738779469063752,
2.289525490000001
],
[
0,
0,
4.579050979999999
]
] | [
3,
48,
48,
29
] | [
1,
1,
1
] | -0.137787 | 0 | 0.007101 | 225 | 225 | [
"Cd",
"Cu",
"Li"
] |
mp-865521 | mp-865521 | LuI3 | # generated using pymatgen
data_LuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17712372
_cell_length_b 11.17712372
_cell_length_c 3.92330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999833
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuI3
_chemical_formula_sum 'Lu2 I6'
_cell_volume 424.46559554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.75000000 1
Lu Lu1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.21535200 0.43070400 0.25000000 1
I I3 1 0.56929600 0.78464800 0.25000000 1
I I4 1 0.21535200 0.78464800 0.25000000 1
I I5 1 0.78464800 0.56929600 0.75000000 1
I I6 1 0.43070400 0.21535200 0.75000000 1
I I7 1 0.78464800 0.21535200 0.75000000 1
| # generated using pymatgen
data_LuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17712372
_cell_length_b 11.17712372
_cell_length_c 3.92330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuI3
_chemical_formula_sum 'Lu2 I6'
_cell_volume 424.46558854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.75000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.25000000 1.0
I I2 1 0.21535200 0.43070400 0.25000000 1.0
I I3 1 0.56929600 0.78464800 0.25000000 1.0
I I4 1 0.21535200 0.78464800 0.25000000 1.0
I I5 1 0.78464800 0.56929600 0.75000000 1.0
I I6 1 0.43070400 0.21535200 0.75000000 1.0
I I7 1 0.78464800 0.21535200 0.75000000 1.0
| [
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0.9808255000000025,
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],
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2.9424765000000015,
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],
[
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],
[
2.942476500000002,
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[
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53
] | [
1,
1,
1
] | -1.593028 | 2.1816 | 0 | 194 | 194 | [
"Lu",
"I"
] |
mp-1220236 | mp-1220236 | Nd3Si3Ni | # generated using pymatgen
data_Nd3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47619393
_cell_length_b 9.47619393
_cell_length_c 9.47619393
_cell_angle_alpha 155.45007675
_cell_angle_beta 153.58725775
_cell_angle_gamma 36.36922256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Si3Ni
_chemical_formula_sum 'Nd3 Si3 Ni1'
_cell_volume 157.06871197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81475300 0.31475300 0.50000000 1
Nd Nd1 1 0.18213000 0.68213000 0.50000000 1
Nd Nd2 1 0.00065700 0.00065700 0.00000000 1
Si Si3 1 0.63591700 0.13591700 0.50000000 1
Si Si4 1 0.35918900 0.85918900 0.50000000 1
Si Si5 1 0.44061000 0.44061000 0.00000000 1
Ni Ni6 1 0.56674500 0.56674500 0.00000000 1
| # generated using pymatgen
data_Nd3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02934200
_cell_length_b 4.32984600
_cell_length_c 18.00582801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Si3Ni
_chemical_formula_sum 'Nd6 Si6 Ni2'
_cell_volume 314.13742434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.18524700 1.0
Nd Nd1 1 0.00000000 0.50000000 0.31787000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.49934300 1.0
Nd Nd3 1 0.00000000 0.50000000 0.68524700 1.0
Nd Nd4 1 0.50000000 0.00000000 0.81787000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.99934300 1.0
Si Si6 1 0.50000000 0.00000000 0.36408300 1.0
Si Si7 1 0.00000000 0.50000000 0.14081100 1.0
Si Si8 1 0.50000000 0.50000000 0.05939000 1.0
Si Si9 1 0.00000000 0.50000000 0.86408300 1.0
Si Si10 1 0.50000000 0.00000000 0.64081100 1.0
Si Si11 1 0.00000000 0.00000000 0.55939000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.43325500 1.0
Ni Ni13 1 0.50000000 0.50000000 0.93325500 1.0
| [
[
2.6581019709236355,
0.7798599841531011,
2.7406099189557604
],
[
1.0754988750580041,
3.4431007532607634,
4.943060475610305
],
[
3.719554020344415,
4.207072806272232,
7.619110300418611
],
[
3.3237294509603332,
1.5327306925910462,
5.7998756839144825
],
... | [
[
3.9372255058013037,
0,
-0.8566517892922645
],
[
-0.21522613186821435,
4.2098386702786055,
-0.9891928413874613
],
[
0,
0,
9.47619393
]
] | [
60,
60,
60,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.69734 | 0 | 0.020674 | 44 | 44 | [
"Nd",
"Ni",
"Si"
] |
mp-30481 | mp-30481 | CaPt5 | # generated using pymatgen
data_CaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39875613
_cell_length_b 5.39875613
_cell_length_c 4.43112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000165
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt5
_chemical_formula_sum 'Ca1 Pt5'
_cell_volume 111.84885870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.33333300 0.66666700 0.00000000 1
Pt Pt2 1 0.66666700 0.33333300 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39875613
_cell_length_b 5.39875613
_cell_length_c 4.43112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt5
_chemical_formula_sum 'Ca1 Pt5'
_cell_volume 111.84886038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.1933546232288896e-15,
3.1169732531203023,
8.976238646080555e-8
],
[
5.966773116144449e-16,
1.5584866265601511,
2.699378109881194
],
[
2.215560000000001,
2.3377299398402265,
1.3496890998217905
],
[
2.215560000000001,
2.337729939... | [
[
4.43112,
0,
2.7132784623189096e-16
],
[
1.7900319348433343e-15,
4.675459879680453,
-2.69937793035642
],
[
0,
0,
5.398756130000001
]
] | [
20,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.513504 | 0 | 0 | 191 | 191 | [
"Ca",
"Pt"
] |
mp-5782 | mp-5782 | AlAgS2 | # generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63981528
_cell_length_b 6.63981528
_cell_length_c 6.63981528
_cell_angle_alpha 128.62608898
_cell_angle_beta 128.62608898
_cell_angle_gamma 75.61296092
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAgS2
_chemical_formula_sum 'Al2 Ag2 S4'
_cell_volume 173.81532230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.87500000 0.83016700 0.45516700 1
S S5 1 0.16983300 0.62500000 0.04483300 1
S S6 1 0.37500000 0.41983300 0.54483300 1
S S7 1 0.58016700 0.12500000 0.95516700 1
| # generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75610800
_cell_length_b 5.75610800
_cell_length_c 10.49204600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAgS2
_chemical_formula_sum 'Al4 Ag4 S8'
_cell_volume 347.63064441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.25000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1.0
S S8 1 0.29483300 0.25000000 0.12500000 1.0
S S9 1 0.75000000 0.29483300 0.87500000 1.0
S S10 1 0.70516700 0.75000000 0.12500000 1.0
S S11 1 0.25000000 0.70516700 0.87500000 1.0
S S12 1 0.79483300 0.75000000 0.62500000 1.0
S S13 1 0.25000000 0.79483300 0.37500000 1.0
S S14 1 0.20516700 0.25000000 0.62500000 1.0
S S15 1 0.75000000 0.20516700 0.37500000 1.0
| [
[
1.993599138267984,
2.5232695364588937,
4.1448076705528205
],
[
0.3967662967824708,
3.7849043046883413,
0.8249000305797566
],
[
3.590431979753497,
1.2616347682294469,
0.8249000305258855
],
[
0,
0,
0
],
[
4.035029180921821,
2.1187036386002935,
... | [
[
5.187264821239011,
0,
-2.49500760950105
],
[
-1.2000665447030423,
5.046539072917788,
-2.4950076093933076
],
[
0,
0,
6.63981528
]
] | [
13,
13,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.008908 | 1.8992 | 0 | 122 | 122 | [
"Al",
"Ag",
"S"
] |
mp-971982 | mp-971982 | Tm2ZnCu | # generated using pymatgen
data_Tm2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90654466
_cell_length_b 4.90654466
_cell_length_c 4.90654466
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnCu
_chemical_formula_sum 'Tm2 Zn1 Cu1'
_cell_volume 83.52418955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Tm2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93890200
_cell_length_b 6.93890200
_cell_length_c 6.93890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnCu
_chemical_formula_sum 'Tm8 Zn4 Cu4'
_cell_volume 334.09675857
_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 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.249192320362882,
3.0046327042943943,
7.359816990000001
],
[
1.4163974401209602,
1.0015442347647971,
2.45327233
],
[
0,
0,
0
],
[
2.832794880241921,
2.003088469529596,
4.90654466
]
] | [
[
4.249192320362882,
0,
2.453272330000001
],
[
1.4163974401209605,
4.006176939059192,
2.4532723300000003
],
[
0,
0,
4.90654466
]
] | [
69,
69,
30,
29
] | [
1,
1,
1
] | -0.31179 | 0 | 0.013768 | 225 | 225 | [
"Cu",
"Tm",
"Zn"
] |
mp-865715 | mp-865715 | Li2PrTl | # generated using pymatgen
data_Li2PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98970324
_cell_length_b 4.98970324
_cell_length_c 4.98970324
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrTl
_chemical_formula_sum 'Li2 Pr1 Tl1'
_cell_volume 87.84340348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05650599
_cell_length_b 7.05650599
_cell_length_c 7.05650599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrTl
_chemical_formula_sum 'Li8 Pr4 Tl4'
_cell_volume 351.37361305
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.3212097631855215,
3.0555567264779966,
7.48455486
],
[
1.4404032543951755,
1.0185189088259978,
2.494851620000001
],
[
2.8808065087903483,
2.037037817651997,
4.98970324
],
[
0,
0,
0
]
] | [
[
4.3212097631855215,
0,
2.4948516200000004
],
[
1.440403254395174,
4.074075635303997,
2.4948516200000004
],
[
0,
0,
4.98970324
]
] | [
3,
3,
59,
81
] | [
1,
1,
1
] | -0.264493 | 0 | 0 | 225 | 225 | [
"Li",
"Pr",
"Tl"
] |
mp-1104317 | mp-1104317 | Lu(GaFe)6 | # generated using pymatgen
data_Lu(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03507400
_cell_length_b 6.56599429
_cell_length_c 6.56599429
_cell_angle_alpha 80.63382557
_cell_angle_beta 67.45428033
_cell_angle_gamma 67.45428033
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(GaFe)6
_chemical_formula_sum 'Lu1 Ga6 Fe6'
_cell_volume 185.12976834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.66739600 0.33260400 1
Ga Ga2 1 0.00000000 0.33260400 0.66739600 1
Ga Ga3 1 0.34256700 0.65743300 0.65743300 1
Ga Ga4 1 0.65743300 0.34256700 0.34256700 1
Ga Ga5 1 0.32211100 0.17788900 0.17788900 1
Ga Ga6 1 0.67788900 0.82211100 0.82211100 1
Fe Fe7 1 0.50000000 0.24321300 0.75678700 1
Fe Fe8 1 0.50000000 0.75678700 0.24321300 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Lu(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03507400
_cell_length_b 8.49659200
_cell_length_c 8.65477200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(GaFe)6
_chemical_formula_sum 'Lu2 Ga12 Fe12'
_cell_volume 370.25953646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.66739600 0.00000000 1.0
Ga Ga3 1 0.00000000 0.33260400 0.00000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.15743300 1.0
Ga Ga5 1 0.50000000 0.50000000 0.84256700 1.0
Ga Ga6 1 0.00000000 0.50000000 0.67788900 1.0
Ga Ga7 1 0.00000000 0.50000000 0.32211100 1.0
Ga Ga8 1 0.50000000 0.16739600 0.50000000 1.0
Ga Ga9 1 0.50000000 0.83260400 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.65743300 1.0
Ga Ga11 1 0.00000000 0.00000000 0.34256700 1.0
Ga Ga12 1 0.50000000 0.00000000 0.17788900 1.0
Ga Ga13 1 0.50000000 0.00000000 0.82211100 1.0
Fe Fe14 1 0.50000000 0.24321300 0.00000000 1.0
Fe Fe15 1 0.50000000 0.75678700 0.00000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.74321300 0.50000000 1.0
Fe Fe21 1 0.00000000 0.25678700 0.50000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.25000000 0.25000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.5231629032787206,
4.046521570878644,
2.897037210462135
],
[
0.7590846727911399,
2.0166277001368313,
4.737529929286702
],
[
3.0934514452464468,
3.9861144146915177,
5.680559351257946
],
[
3.839058924869863,
2.0770348563239587,
... | [
[
4.650262794046449,
0,
1.9305507327659936
],
[
2.2822475760698606,
6.063149271015476,
1.0685728497488374
],
[
0,
0,
6.56599429
]
] | [
71,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.321798 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Lu"
] |
mp-972120 | mp-972120 | Sr(GaAs)2 | # generated using pymatgen
data_Sr(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09819100
_cell_length_b 9.68460200
_cell_length_c 12.64997188
_cell_angle_alpha 84.39203989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaAs)2
_chemical_formula_sum 'Sr4 Ga8 As8'
_cell_volume 499.66615883
_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 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.80173000 0.77786800 1
Sr Sr3 1 0.50000000 0.19827000 0.22213200 1
Ga Ga4 1 0.50000000 0.19655100 0.67516200 1
Ga Ga5 1 0.00000000 0.60060700 0.55416600 1
Ga Ga6 1 0.50000000 0.80344900 0.32483800 1
Ga Ga7 1 0.50000000 0.39550900 0.78053300 1
Ga Ga8 1 0.50000000 0.60449100 0.21946700 1
Ga Ga9 1 0.00000000 0.10847300 0.93657600 1
Ga Ga10 1 0.00000000 0.89152700 0.06342400 1
Ga Ga11 1 0.00000000 0.39939300 0.44583400 1
As As12 1 0.00000000 0.05171700 0.74181900 1
As As13 1 0.00000000 0.55348200 0.75508400 1
As As14 1 0.00000000 0.94828300 0.25818100 1
As As15 1 0.00000000 0.44651800 0.24491600 1
As As16 1 0.50000000 0.24232900 0.47404400 1
As As17 1 0.50000000 0.26084400 0.96672400 1
As As18 1 0.50000000 0.73915600 0.03327600 1
As As19 1 0.50000000 0.75767100 0.52595600 1
| # generated using pymatgen
data_Sr(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68460200
_cell_length_b 4.09819100
_cell_length_c 12.64997188
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.60796011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaAs)2
_chemical_formula_sum 'Sr4 Ga8 As8'
_cell_volume 499.66615900
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.80173000 0.50000000 0.22213200 1.0
Sr Sr3 1 0.19827000 0.50000000 0.77786800 1.0
Ga Ga4 1 0.19655100 0.50000000 0.32483800 1.0
Ga Ga5 1 0.60060700 0.00000000 0.44583400 1.0
Ga Ga6 1 0.80344900 0.50000000 0.67516200 1.0
Ga Ga7 1 0.39550900 0.50000000 0.21946700 1.0
Ga Ga8 1 0.60449100 0.50000000 0.78053300 1.0
Ga Ga9 1 0.10847300 0.00000000 0.06342400 1.0
Ga Ga10 1 0.89152700 0.00000000 0.93657600 1.0
Ga Ga11 1 0.39939300 0.00000000 0.55416600 1.0
As As12 1 0.05171700 0.00000000 0.25818100 1.0
As As13 1 0.55348200 0.00000000 0.24491600 1.0
As As14 1 0.94828300 0.00000000 0.74181900 1.0
As As15 1 0.44651800 0.00000000 0.75508400 1.0
As As16 1 0.24232900 0.50000000 0.52595600 1.0
As As17 1 0.26084400 0.50000000 0.03327600 1.0
As As18 1 0.73915600 0.50000000 0.96672400 1.0
As As19 1 0.75767100 0.50000000 0.47404400 1.0
| [
[
4.098191,
4.819124939584344,
-0.47319529929743437
],
[
0,
0,
6.3249859399999995
],
[
2.0490955,
1.9109758035427753,
9.652367462368435
],
[
2.0490954999999995,
7.727274075625913,
2.0512138190366955
],
[
2.0490954999999995,
7.743842227168203,
... | [
[
4.098191,
0,
2.5094182452222453e-16
],
[
-5.901725931953149e-16,
9.638249879168688,
-0.9463905985948694
],
[
0,
0,
12.64997188
]
] | [
38,
38,
38,
38,
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.64804 | 0.7366 | 0 | 10 | 10 | [
"As",
"Ga",
"Sr"
] |
mp-568656 | mp-568656 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09465488
_cell_length_b 3.09465488
_cell_length_c 25.30910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001889
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si10 C10'
_cell_volume 209.90930838
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.19991800 1
Si Si1 1 0.00000000 0.00000000 0.39995400 1
Si Si2 1 0.33333300 0.66666700 0.29998100 1
Si Si3 1 0.00000000 0.00000000 0.59995900 1
Si Si4 1 0.33333300 0.66666700 0.99996900 1
Si Si5 1 0.33333300 0.66666700 0.69998000 1
Si Si6 1 0.66666700 0.33333300 0.89990500 1
Si Si7 1 0.00000000 0.00000000 0.80002300 1
Si Si8 1 0.66666700 0.33333300 0.10001600 1
Si Si9 1 0.66666700 0.33333300 0.49997000 1
C C10 1 0.33333300 0.66666700 0.77518100 1
C C11 1 0.33333300 0.66666700 0.07517800 1
C C12 1 0.00000000 0.00000000 0.67489000 1
C C13 1 0.00000000 0.00000000 0.27492800 1
C C14 1 0.66666700 0.33333300 0.17498900 1
C C15 1 0.66666700 0.33333300 0.57517800 1
C C16 1 0.00000000 0.00000000 0.47488900 1
C C17 1 0.66666700 0.33333300 0.97491200 1
C C18 1 0.33333300 0.66666700 0.37517600 1
C C19 1 0.00000000 0.00000000 0.87500400 1
| # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09465488
_cell_length_b 3.09465488
_cell_length_c 25.30910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si10 C10'
_cell_volume 209.90934787
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.19991800 1.0
Si Si1 1 0.00000000 0.00000000 0.39995400 1.0
Si Si2 1 0.33333333 0.66666667 0.29998100 1.0
Si Si3 1 0.00000000 0.00000000 0.59995900 1.0
Si Si4 1 0.33333333 0.66666667 0.99996900 1.0
Si Si5 1 0.33333333 0.66666667 0.69998000 1.0
Si Si6 1 0.66666667 0.33333333 0.89990500 1.0
Si Si7 1 0.00000000 0.00000000 0.80002300 1.0
Si Si8 1 0.66666667 0.33333333 0.10001600 1.0
Si Si9 1 0.66666667 0.33333333 0.49997000 1.0
C C10 1 0.33333333 0.66666667 0.77518100 1.0
C C11 1 0.33333333 0.66666667 0.07517800 1.0
C C12 1 0.00000000 0.00000000 0.67489000 1.0
C C13 1 0.00000000 0.00000000 0.27492800 1.0
C C14 1 0.66666667 0.33333333 0.17498900 1.0
C C15 1 0.66666667 0.33333333 0.57517800 1.0
C C16 1 0.00000000 0.00000000 0.47488900 1.0
C C17 1 0.66666667 0.33333333 0.97491200 1.0
C C18 1 0.33333333 0.66666667 0.37517600 1.0
C C19 1 0.00000000 0.00000000 0.87500400 1.0
| [
[
0,
0,
20.249355346199998
],
[
0,
0,
15.1866242186
],
[
1.5473269982035667,
0.8933499990322417,
17.7168508729
],
[
0,
0,
10.124677673099997
],
[
1.5473269982035667,
0.8933499990322417,
0.0007845820999979199
],
[
1.5473269982035667,... | [
[
3.094653996407134,
0,
8.766441295703193e-16
],
[
-1.5473269982035673,
2.6800499970967246,
1.8949295966288683e-16
],
[
0,
0,
25.3091
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.204721 | 2.0411 | 0 | 156 | 156 | [
"Si",
"C"
] |
mp-755748 | mp-755748 | TiVO4 | # generated using pymatgen
data_TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78782855
_cell_length_b 9.69104295
_cell_length_c 3.78743139
_cell_angle_alpha 90.00098552
_cell_angle_beta 89.59299641
_cell_angle_gamma 90.00097563
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVO4
_chemical_formula_sum 'Ti2 V2 O8'
_cell_volume 139.02555847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000500 0.74982100 0.49999800 1
Ti Ti1 1 0.50000300 0.25022300 0.99999700 1
V V2 1 0.49999400 0.49995500 0.49999400 1
V V3 1 0.99998600 0.99996700 0.00000200 1
O O4 1 0.00000600 0.96013800 0.50000200 1
O O5 1 0.50000300 0.46008200 0.00000400 1
O O6 1 0.00000100 0.53992400 0.50000200 1
O O7 1 0.50000800 0.03983400 0.00000300 1
O O8 1 0.49999900 0.29475200 0.49999700 1
O O9 1 0.99999400 0.79451900 0.99999700 1
O O10 1 0.00000000 0.20549100 0.00000400 1
O O11 1 0.50000100 0.70529400 0.49999900 1
| # generated using pymatgen
data_TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78762997
_cell_length_b 3.78762997
_cell_length_c 9.69104295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVO4
_chemical_formula_sum 'Ti2 V2 O8'
_cell_volume 139.02906656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.75000000 1.0
V V2 1 0.50000000 0.50000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.03991200 1.0
O O5 1 0.50000000 0.00000000 0.46008800 1.0
O O6 1 0.50000000 0.50000000 0.20538650 1.0
O O7 1 0.00000000 0.00000000 0.29461350 1.0
O O8 1 0.00000000 0.50000000 0.53991200 1.0
O O9 1 0.00000000 0.50000000 0.96008800 1.0
O O10 1 0.00000000 0.00000000 0.70538650 1.0
O O11 1 0.50000000 0.50000000 0.79461350 1.0
| [
[
1.9206299474259327,
3.787714043407965,
7.26664458758398
],
[
0.013464687762407397,
1.8938551278374915,
2.424954089568317
],
[
1.90719198693775,
1.8938892174343305,
4.845150201320827
],
[
3.7874241912723203,
0.00005302826174928355,
9.690788292329707
],
... | [
[
3.787431389439726,
0,
0.00006514597436314664
],
[
0.026906812377352606,
3.7877329820728756,
0.00006449897705320319
],
[
0,
0,
9.691042949999998
]
] | [
22,
22,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.949227 | 0 | 0.041725 | 119 | 119 | [
"O",
"Ti",
"V"
] |
mp-1112891 | mp-1112891 | Cs2InAsI6 | # generated using pymatgen
data_Cs2InAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65999332
_cell_length_b 8.65999332
_cell_length_c 8.65999332
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAsI6
_chemical_formula_sum 'Cs2 In1 As1 I6'
_cell_volume 459.23784771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76240600 0.23759400 0.23759400 1
I I5 1 0.23759400 0.23759400 0.76240600 1
I I6 1 0.23759400 0.76240600 0.76240600 1
I I7 1 0.23759400 0.76240600 0.23759400 1
I I8 1 0.76240600 0.23759400 0.76240600 1
I I9 1 0.76240600 0.76240600 0.23759400 1
| # generated using pymatgen
data_Cs2InAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24708000
_cell_length_b 12.24708000
_cell_length_c 12.24708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAsI6
_chemical_formula_sum 'Cs8 In4 As4 I24'
_cell_volume 1836.95139226
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23759400 0.00000000 1.0
I I17 1 0.73759400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76240600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73759400 1.0
I I20 1 0.00000000 0.50000000 0.26240600 1.0
I I21 1 0.76240600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73759400 0.50000000 1.0
I I23 1 0.73759400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26240600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23759400 1.0
I I26 1 0.00000000 0.00000000 0.76240600 1.0
I I27 1 0.76240600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23759400 0.50000000 1.0
I I29 1 0.23759400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76240600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23759400 1.0
I I32 1 0.50000000 0.50000000 0.76240600 1.0
I I33 1 0.26240600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73759400 0.00000000 1.0
I I35 1 0.23759400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26240600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73759400 1.0
I I38 1 0.50000000 0.00000000 0.26240600 1.0
I I39 1 0.26240600 0.50000000 0.00000000 1.0
| [
[
2.4999247372411806,
1.767713734159238,
4.32999666
],
[
7.499774211723541,
5.303141202477711,
12.989989979999999
],
[
4.99984947448236,
3.535427468318474,
8.659993319999998
],
[
0,
0,
0
],
[
3.687858973281343,
5.39086222882163,
6.387559112... | [
[
7.499774211723542,
0,
4.329996659999999
],
[
2.4999247372411793,
7.070854936636948,
4.329996659999999
],
[
0,
0,
8.65999332
]
] | [
55,
55,
49,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.042767 | 0.1191 | 0.06566 | 225 | 225 | [
"As",
"Cs",
"I",
"In"
] |
mp-2432 | mp-2432 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26462937
_cell_length_b 6.26462937
_cell_length_c 10.00743700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999337
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca4 Mg8'
_cell_volume 340.12949181
_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 0.33333300 0.66666700 0.43803000 1
Ca Ca1 1 0.66666700 0.33333300 0.93803000 1
Ca Ca2 1 0.66666700 0.33333300 0.56197000 1
Ca Ca3 1 0.33333300 0.66666700 0.06197000 1
Mg Mg4 1 0.16888800 0.33777600 0.75000000 1
Mg Mg5 1 0.83111200 0.16888800 0.25000000 1
Mg Mg6 1 0.33777600 0.16888800 0.25000000 1
Mg Mg7 1 0.66222400 0.83111200 0.75000000 1
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1
Mg Mg10 1 0.83111200 0.66222400 0.25000000 1
Mg Mg11 1 0.16888800 0.83111200 0.75000000 1
| # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26462937
_cell_length_b 6.26462937
_cell_length_c 10.00743700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca4 Mg8'
_cell_volume 340.12946887
_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 0.33333333 0.66666667 0.43803000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.93803000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.56197000 1.0
Ca Ca3 1 0.33333333 0.66666667 0.06197000 1.0
Mg Mg4 1 0.16888800 0.33777600 0.75000000 1.0
Mg Mg5 1 0.83111200 0.16888800 0.25000000 1.0
Mg Mg6 1 0.33777600 0.16888800 0.25000000 1.0
Mg Mg7 1 0.66222400 0.83111200 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.83111200 0.66222400 0.25000000 1.0
Mg Mg11 1 0.16888800 0.83111200 0.75000000 1.0
| [
[
3.132314998896814,
1.8084426661618942,
5.623879370890001
],
[
1.3964892206399655e-15,
3.6168853323237884,
0.6201608708899994
],
[
1.3964892206399655e-15,
3.6168853323237884,
4.38355762911
],
[
3.132314998896814,
1.8084426661618942,
9.38727612911
],
[... | [
[
6.2646299977936275,
0,
1.7746252465936088e-15
],
[
-3.132314998896813,
5.425327998485682,
3.8359791529074996e-16
],
[
0,
0,
10.007437
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.106082 | 0 | 0 | 194 | 194 | [
"Ca",
"Mg"
] |
mp-989564 | mp-989564 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95055500
_cell_length_b 3.95055500
_cell_length_c 3.95055500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La1 Os1 N3'
_cell_volume 61.65585681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.50000000 0.00000000 0.00000000 1
N N3 1 0.00000000 0.50000000 0.00000000 1
N N4 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95055500
_cell_length_b 3.95055500
_cell_length_c 3.95055500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La1 Os1 N3'
_cell_volume 61.65585681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.00000000 1.0
N N3 1 0.00000000 0.50000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.9752774999999998,
1.9752775,
1.9752775000000002
],
[
0,
0,
0
],
[
1.9752775,
0,
1.209508633901393e-16
],
[
-1.209508633901393e-16,
1.9752775,
1.209508633901393e-16
],
[
0,
0,
1.9752775
]
] | [
[
3.950555,
0,
2.419017267802786e-16
],
[
-2.419017267802786e-16,
3.950555,
2.419017267802786e-16
],
[
0,
0,
3.950555
]
] | [
57,
76,
7,
7,
7
] | [
1,
1,
1
] | -0.560243 | 0 | 0.05319 | 221 | 221 | [
"La",
"Os",
"N"
] |
mp-558071 | mp-558071 | RbS | # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13435167
_cell_length_b 6.13435167
_cell_length_c 6.13435167
_cell_angle_alpha 131.11278362
_cell_angle_beta 111.66295995
_cell_angle_gamma 88.47062930
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbS
_chemical_formula_sum 'Rb2 S2'
_cell_volume 153.74739254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77741900 0.27741900 0.50000000 1
Rb Rb1 1 0.22258100 0.72258100 0.50000000 1
S S2 1 0.15474200 0.00000000 0.15474200 1
S S3 1 0.84525800 0.00000000 0.84525800 1
| # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07675800
_cell_length_b 6.89045800
_cell_length_c 8.79029000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbS
_chemical_formula_sum 'Rb4 S4'
_cell_volume 307.49478545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.22258100 1.0
Rb Rb1 1 0.50000000 0.00000000 0.77741900 1.0
Rb Rb2 1 0.00000000 0.50000000 0.72258100 1.0
Rb Rb3 1 0.00000000 0.50000000 0.27741900 1.0
S S4 1 0.50000000 0.34525800 0.50000000 1.0
S S5 1 0.50000000 0.65474200 0.50000000 1.0
S S6 1 0.00000000 0.84525800 0.00000000 1.0
S S7 1 0.00000000 0.15474200 0.00000000 1.0
| [
[
1.6736755756128723,
1.2070444567892262,
2.4522062769110287
],
[
4.707055616010024,
4.215900254525873,
8.047366366353382
],
[
4.893915451387629,
0.8391573105183211,
7.636268127190804
],
[
6.1085387470965085,
4.583787400796778,
4.964053967194951
]
] | [
[
4.621723006861241,
0,
2.1007494511213447
],
[
1.759008184761656,
5.4229447113150995,
2.264471522274652
],
[
0,
0,
6.134351669868413
]
] | [
37,
37,
16,
16
] | [
1,
1,
1
] | -1.156004 | 1.7677 | 0.003935 | 71 | 71 | [
"Rb",
"S"
] |
mp-1071278 | mp-1071278 | CaSnAu | # generated using pymatgen
data_CaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06167952
_cell_length_b 6.06167952
_cell_length_c 6.06167952
_cell_angle_alpha 133.20785274
_cell_angle_beta 104.93049309
_cell_angle_gamma 93.30814365
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnAu
_chemical_formula_sum 'Ca2 Sn2 Au2'
_cell_volume 147.94177846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68703000 0.68703000 0.00000000 1
Ca Ca1 1 0.11886400 0.61886400 0.50000000 1
Sn Sn2 1 0.28192800 0.98706100 0.29486700 1
Sn Sn3 1 0.69219400 0.98706100 0.70513300 1
Au Au4 1 0.53941500 0.31770200 0.22171300 1
Au Au5 1 0.09598900 0.31770200 0.77828700 1
| # generated using pymatgen
data_CaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81400400
_cell_length_b 7.38606600
_cell_length_c 8.32149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnAu
_chemical_formula_sum 'Ca4 Sn4 Au4'
_cell_volume 295.88355641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.81297000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.38113600 1.0
Ca Ca2 1 0.00000000 0.00000000 0.31297000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.88113600 1.0
Sn Sn4 1 0.00000000 0.29486700 0.01293900 1.0
Sn Sn5 1 0.00000000 0.70513300 0.01293900 1.0
Sn Sn6 1 0.50000000 0.79486700 0.51293900 1.0
Sn Sn7 1 0.50000000 0.20513300 0.51293900 1.0
Au Au8 1 0.50000000 0.72171300 0.18229800 1.0
Au Au9 1 0.50000000 0.27828700 0.18229800 1.0
Au Au10 1 0.00000000 0.22171300 0.68229800 1.0
Au Au11 1 0.00000000 0.77828700 0.68229800 1.0
| [
[
3.6447662746792115,
1.7288394596066752,
3.6992173208446415
],
[
4.4497668826571175,
4.867376061858924,
7.900300386888744
],
[
4.960310992931541,
1.700313636143057,
6.720280705341742
],
[
5.759064811065023,
3.9666140794283304,
4.87412244587496
],
[
... | [
[
4.418205442904928,
0,
1.9115687659503195
],
[
1.9469169225172982,
5.523978207517255,
1.5617739474321028
],
[
0,
0,
6.061679519589634
]
] | [
20,
20,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.724992 | 0 | 0.012978 | 44 | 44 | [
"Au",
"Ca",
"Sn"
] |
mp-1213021 | mp-1213021 | Eu2MgPtO6 | # generated using pymatgen
data_Eu2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70614100
_cell_length_b 5.54268600
_cell_length_c 9.64720622
_cell_angle_alpha 54.95401404
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2MgPtO6
_chemical_formula_sum 'Eu4 Mg2 Pt2 O12'
_cell_volume 249.79548152
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44385300 0.23975700 0.74750800 1
Eu Eu1 1 0.55614700 0.76024300 0.25249200 1
Eu Eu2 1 0.94385300 0.76024300 0.75249200 1
Eu Eu3 1 0.05614700 0.23975700 0.24750800 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.03260700 0.34356300 0.75278800 1
O O9 1 0.96739300 0.65643700 0.24721200 1
O O10 1 0.53260700 0.65643700 0.74721200 1
O O11 1 0.46739300 0.34356300 0.25278800 1
O O12 1 0.70664600 0.85861700 0.94802900 1
O O13 1 0.29335400 0.14138300 0.05197100 1
O O14 1 0.20664600 0.14138300 0.55197100 1
O O15 1 0.79335400 0.85861700 0.44802900 1
O O16 1 0.19661600 0.74925900 0.95296200 1
O O17 1 0.80338400 0.25074100 0.04703800 1
O O18 1 0.69661600 0.25074100 0.54703800 1
O O19 1 0.30338400 0.74925900 0.45296200 1
| # generated using pymatgen
data_Eu2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54268600
_cell_length_b 5.70614100
_cell_length_c 9.64720622
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04598596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2MgPtO6
_chemical_formula_sum 'Eu4 Mg2 Pt2 O12'
_cell_volume 249.79548157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76024300 0.55614700 0.74750800 1.0
Eu Eu1 1 0.23975700 0.44385300 0.25249200 1.0
Eu Eu2 1 0.23975700 0.05614700 0.75249200 1.0
Eu Eu3 1 0.76024300 0.94385300 0.24750800 1.0
Mg Mg4 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.65643700 0.96739300 0.75278800 1.0
O O9 1 0.34356300 0.03260700 0.24721200 1.0
O O10 1 0.34356300 0.46739300 0.74721200 1.0
O O11 1 0.65643700 0.53260700 0.25278800 1.0
O O12 1 0.14138300 0.29335400 0.94802900 1.0
O O13 1 0.85861700 0.70664600 0.05197100 1.0
O O14 1 0.85861700 0.79335400 0.55197100 1.0
O O15 1 0.14138300 0.20664600 0.44802900 1.0
O O16 1 0.25074100 0.80338400 0.95296200 1.0
O O17 1 0.74925900 0.19661600 0.04703800 1.0
O O18 1 0.74925900 0.30338400 0.54703800 1.0
O O19 1 0.25074100 0.69661600 0.45296200 1.0
| [
[
5.472099515960309,
2.5326878012729996,
1.996236896516468
],
[
0.07058610133627144,
3.1734531987269996,
5.903908361347176
],
[
2.841928909984563,
5.385758301273,
1.9558954434661961
],
[
2.700756707312019,
0.320382698727,
5.944249814397446
],
[
-1.... | [
[
5.5426856172965815,
0,
0.002059711050842543
],
[
-3.4940036555667385e-16,
5.706141,
3.4940036555667385e-16
],
[
0,
0,
7.8980855468127995
]
] | [
63,
63,
63,
63,
12,
12,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.531785 | 0 | 0.017341 | 14 | 14 | [
"Eu",
"Mg",
"O",
"Pt"
] |
mp-1079017 | mp-1079017 | CeCdCu | # generated using pymatgen
data_CeCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072620
_cell_length_b 7.52072620
_cell_length_c 4.07549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000175
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCdCu
_chemical_formula_sum 'Ce3 Cd3 Cu3'
_cell_volume 199.63193289
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41119600 0.41119600 0.50000000 1
Ce Ce1 1 0.58880400 0.00000000 0.50000000 1
Ce Ce2 1 0.00000000 0.58880400 0.50000000 1
Cd Cd3 1 0.75037500 0.75037500 0.00000000 1
Cd Cd4 1 0.24962500 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24962500 0.00000000 1
Cu Cu6 1 0.66666700 0.33333300 0.00000000 1
Cu Cu7 1 0.33333300 0.66666700 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CeCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072620
_cell_length_b 7.52072620
_cell_length_c 4.07549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCdCu
_chemical_formula_sum 'Ce3 Cd3 Cu3'
_cell_volume 199.63193649
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41119600 0.41119600 0.50000000 1.0
Ce Ce1 1 0.58880400 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.58880400 0.50000000 1.0
Cd Cd3 1 0.75037500 0.75037500 0.00000000 1.0
Cd Cd4 1 0.24962500 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24962500 0.00000000 1.0
Cu Cu6 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu7 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0377450000000015,
3.8349627840237477,
-2.2141167176001257
],
[
2.037745000000001,
2.678177045229701,
1.5462463470678647
],
[
2.037745000000003,
6.513139829253449,
0.6678707683973371
],
[
4.075490000000001,
1.625842529877392,
-0.9386805891789645
],
... | [
[
4.07549,
0,
2.4955178917285233e-16
],
[
2.493600328201417e-15,
6.513139829253449,
-3.760362901067463
],
[
0,
0,
7.5207262
]
] | [
58,
58,
58,
48,
48,
48,
29,
29,
29
] | [
1,
1,
1
] | -0.168153 | 0 | 0.04695 | 189 | 189 | [
"Cd",
"Ce",
"Cu"
] |
mp-754759 | mp-754759 | Y2O3 | # generated using pymatgen
data_Y2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10017466
_cell_length_b 6.10017466
_cell_length_c 6.10017485
_cell_angle_alpha 57.07797340
_cell_angle_beta 57.07797340
_cell_angle_gamma 57.07797476
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2O3
_chemical_formula_sum 'Y4 O6'
_cell_volume 149.70314468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64194300 0.64194300 0.64194300 1
Y Y1 1 0.85805700 0.85805700 0.85805700 1
Y Y2 1 0.14194300 0.14194300 0.14194300 1
Y Y3 1 0.35805700 0.35805700 0.35805700 1
O O4 1 0.45702400 0.75000000 0.04297600 1
O O5 1 0.95702400 0.54297600 0.25000000 1
O O6 1 0.25000000 0.95702400 0.54297600 1
O O7 1 0.75000000 0.04297600 0.45702400 1
O O8 1 0.04297600 0.45702400 0.75000000 1
O O9 1 0.54297600 0.25000000 0.95702400 1
| # generated using pymatgen
data_Y2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82879798
_cell_length_b 5.82879798
_cell_length_c 15.26383070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2O3
_chemical_formula_sum 'Y12 O18'
_cell_volume 449.10943443
_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
Y Y0 1 0.33333333 0.66666667 0.30860967 1.0
Y Y1 1 0.66666667 0.33333333 0.19139033 1.0
Y Y2 1 0.00000000 0.00000000 0.14194300 1.0
Y Y3 1 0.33333333 0.66666667 0.02472367 1.0
Y Y4 1 0.00000000 0.00000000 0.64194300 1.0
Y Y5 1 0.33333333 0.66666667 0.52472367 1.0
Y Y6 1 0.66666667 0.33333333 0.47527633 1.0
Y Y7 1 0.00000000 0.00000000 0.35805700 1.0
Y Y8 1 0.66666667 0.33333333 0.97527633 1.0
Y Y9 1 0.00000000 0.00000000 0.85805700 1.0
Y Y10 1 0.33333333 0.66666667 0.80860967 1.0
Y Y11 1 0.66666667 0.33333333 0.69139033 1.0
O O12 1 0.37369067 0.04035733 0.08333333 1.0
O O13 1 0.70702400 1.00000000 0.25000000 1.0
O O14 1 0.00000000 0.70702400 0.25000000 1.0
O O15 1 0.66666667 0.62630933 0.08333333 1.0
O O16 1 0.95964267 0.33333333 0.08333333 1.0
O O17 1 0.29297600 0.29297600 0.25000000 1.0
O O18 1 0.04035733 0.37369067 0.41666667 1.0
O O19 1 0.37369067 0.33333333 0.58333333 1.0
O O20 1 0.66666667 0.04035733 0.58333333 1.0
O O21 1 0.33333333 0.95964267 0.41666667 1.0
O O22 1 0.62630933 0.66666667 0.41666667 1.0
O O23 1 0.95964267 0.62630933 0.58333333 1.0
O O24 1 0.70702400 0.70702400 0.75000000 1.0
O O25 1 0.04035733 0.66666667 0.91666667 1.0
O O26 1 0.33333333 0.37369067 0.91666667 1.0
O O27 1 0.00000000 0.29297600 0.75000000 1.0
O O28 1 0.29297600 0.00000000 0.75000000 1.0
O O29 1 0.62630933 0.95964267 0.91666667 1.0
| [
[
4.444560413346118,
3.076579825972435,
4.0277538337024605
],
[
5.9408486027490435,
4.112329063070131,
7.376574773699505
],
[
0.9827574079810639,
0.6802768629582462,
4.293094197901805
],
[
2.4790455973839904,
1.7160261000559427,
7.64191513789885
],
[
... | [
[
5.120553627988957,
0,
2.784747060800656
],
[
1.803052382741152,
4.792605926028378,
2.7847470608006564
],
[
0,
0,
6.10017485
]
] | [
39,
39,
39,
39,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.919428 | 4.4555 | 0.051492 | 167 | 167 | [
"Y",
"O"
] |
mp-1100994 | mp-1100994 | TlCu7Se4 | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00835186
_cell_length_b 7.68129453
_cell_length_c 7.59139861
_cell_angle_alpha 87.20526420
_cell_angle_beta 74.62234140
_cell_angle_gamma 75.52254846
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7Se4
_chemical_formula_sum 'Tl1 Cu7 Se4'
_cell_volume 218.17138920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99711700 0.99037500 0.00901500 1
Cu Cu1 1 0.03016200 0.35116600 0.60042100 1
Cu Cu2 1 0.32360000 0.89775700 0.45530200 1
Cu Cu3 1 0.34666600 0.59980300 0.64828400 1
Cu Cu4 1 0.64105100 0.39326400 0.35575500 1
Cu Cu5 1 0.66691900 0.12474600 0.55810400 1
Cu Cu6 1 0.75192900 0.54740400 0.88171600 1
Cu Cu7 1 0.02857500 0.64446900 0.38324800 1
Se Se8 1 0.25161700 0.18518700 0.31116400 1
Se Se9 1 0.41752500 0.32938600 0.83060000 1
Se Se10 1 0.61039300 0.66457300 0.18826100 1
Se Se11 1 0.71344600 0.81787100 0.67412800 1
| # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00835186
_cell_length_b 7.58669128
_cell_length_c 7.68129453
_cell_angle_alpha 85.22194410
_cell_angle_beta 75.52254846
_cell_angle_gamma 74.75213784
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7Se4
_chemical_formula_sum 'Tl1 Cu7 Se4'
_cell_volume 218.17138882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00613200 0.99098500 0.99037500 1.0
Cu Cu1 1 0.63058300 0.39957900 0.35116600 1.0
Cu Cu2 1 0.77890200 0.54469800 0.89775700 1.0
Cu Cu3 1 0.99495000 0.35171600 0.59980300 1.0
Cu Cu4 1 0.99680600 0.64424500 0.39326400 1.0
Cu Cu5 1 0.22502300 0.44189600 0.12474600 1.0
Cu Cu6 1 0.63364500 0.11828400 0.54740400 1.0
Cu Cu7 1 0.41182300 0.61675200 0.64446900 1.0
Se Se8 1 0.56278100 0.68883600 0.18518700 1.0
Se Se9 1 0.24812500 0.16940000 0.32938600 1.0
Se Se10 1 0.79865400 0.81173900 0.66457300 1.0
Se Se11 1 0.38757400 0.32587200 0.81787100 1.0
| [
[
1.9042250813176234,
7.2523518296250336,
8.2397523183429
],
[
3.2055516153731523,
2.924249601890788,
3.581817444355793
],
[
4.056556228842603,
3.986277831544471,
8.020678832033298
],
[
4.52886423118081,
2.573972538543367,
5.826551100559603
],
[
5.... | [
[
3.881071060558912,
0,
1.0020838569987933
],
[
1.897532610053913,
7.31832654341391,
0.6319424309984839
],
[
0,
0,
7.68129453
]
] | [
81,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.282347 | 0.455 | 0.03457 | 1 | 1 | [
"Cu",
"Se",
"Tl"
] |
mp-1079776 | mp-1079776 | Hf2Co7 | # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66883152
_cell_length_b 4.73313038
_cell_length_c 6.26332539
_cell_angle_alpha 82.16818733
_cell_angle_beta 73.96142306
_cell_angle_gamma 60.44836794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Co7
_chemical_formula_sum 'Hf2 Co7'
_cell_volume 115.71627575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10035000 0.00000000 0.23185800 1
Hf Hf1 1 0.89965000 0.00000000 0.76814200 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
Co Co4 1 0.54490000 0.66394700 0.84506400 1
Co Co5 1 0.20884700 0.33605300 0.84506400 1
Co Co6 1 0.45510000 0.33605300 0.15493600 1
Co Co7 1 0.79115300 0.66394700 0.15493600 1
Co Co8 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66883152
_cell_length_b 8.23481000
_cell_length_c 6.26332539
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.03857694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Co7
_chemical_formula_sum 'Hf4 Co14'
_cell_volume 231.43255174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89965000 0.00000000 0.23185800 1.0
Hf Hf1 1 0.10035000 0.00000000 0.76814200 1.0
Hf Hf2 1 0.39965000 0.50000000 0.23185800 1.0
Hf Hf3 1 0.60035000 0.50000000 0.76814200 1.0
Co Co4 1 0.75000000 0.75000000 0.50000000 1.0
Co Co5 1 0.25000000 0.75000000 0.50000000 1.0
Co Co6 1 0.62312650 0.83197350 0.84506400 1.0
Co Co7 1 0.12312650 0.66802650 0.84506400 1.0
Co Co8 1 0.87687350 0.66802650 0.15493600 1.0
Co Co9 1 0.37687350 0.83197350 0.15493600 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.25000000 0.25000000 0.50000000 1.0
Co Co12 1 0.75000000 0.25000000 0.50000000 1.0
Co Co13 1 0.12312650 0.33197350 0.84506400 1.0
Co Co14 1 0.62312650 0.16802650 0.84506400 1.0
Co Co15 1 0.37687350 0.16802650 0.15493600 1.0
Co Co16 1 0.87687350 0.33197350 0.15493600 1.0
Co Co17 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0.45028062769622734,
0,
1.5816461531392512
],
[
4.036820794289097,
0,
5.9716050451779505
],
[
3.3653262983987275,
2.058702500018564,
4.09910714349382
],
[
1.1217755874060653,
2.058702500018564,
3.45414423933522
],
[
3.9346206367027934,
2.7337... | [
[
4.487101421985325,
0,
1.2899258083172012
],
[
2.2435511748121306,
4.117405000037128,
0.6449630886704398
],
[
0,
0,
6.26332539
]
] | [
72,
72,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.255046 | 0 | 0.008022 | 12 | 12 | [
"Co",
"Hf"
] |
mp-1104546 | mp-1104546 | Co(BMo)3 | # generated using pymatgen
data_Co(BMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16269700
_cell_length_b 4.52843121
_cell_length_c 10.79061200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.43865900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BMo)3
_chemical_formula_sum 'Co2 B6 Mo6'
_cell_volume 144.81469053
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
B B2 1 0.91343600 0.82687200 0.39701800 1
B B3 1 0.08656400 0.17312800 0.60298200 1
B B4 1 0.91343600 0.82687200 0.10298200 1
B B5 1 0.08656400 0.17312800 0.89701800 1
B B6 1 0.79142900 0.58285900 0.25000000 1
B B7 1 0.20857100 0.41714100 0.75000000 1
Mo Mo8 1 0.21207500 0.42415000 0.39276900 1
Mo Mo9 1 0.78792500 0.57585000 0.60723100 1
Mo Mo10 1 0.21207500 0.42415000 0.10723100 1
Mo Mo11 1 0.78792500 0.57585000 0.89276900 1
Mo Mo12 1 0.49713700 0.99427300 0.25000000 1
Mo Mo13 1 0.50286300 0.00572700 0.75000000 1
| # generated using pymatgen
data_Co(BMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16269700
_cell_length_b 8.48670200
_cell_length_c 10.79061200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(BMo)3
_chemical_formula_sum 'Co4 B12 Mo12'
_cell_volume 289.62938118
_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
Co Co0 1 0.50000000 0.00000000 0.50000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.00000000 1.0
B B4 1 0.50000000 0.41343600 0.39701800 1.0
B B5 1 0.00000000 0.08656400 0.60298200 1.0
B B6 1 0.50000000 0.41343600 0.10298200 1.0
B B7 1 0.00000000 0.08656400 0.89701800 1.0
B B8 1 0.50000000 0.29142950 0.25000000 1.0
B B9 1 0.00000000 0.20857050 0.75000000 1.0
B B10 1 0.00000000 0.91343600 0.39701800 1.0
B B11 1 0.50000000 0.58656400 0.60298200 1.0
B B12 1 0.00000000 0.91343600 0.10298200 1.0
B B13 1 0.50000000 0.58656400 0.89701800 1.0
B B14 1 0.00000000 0.79142950 0.25000000 1.0
B B15 1 0.50000000 0.70857050 0.75000000 1.0
Mo Mo16 1 0.00000000 0.21207500 0.39276900 1.0
Mo Mo17 1 0.50000000 0.28792500 0.60723100 1.0
Mo Mo18 1 0.00000000 0.21207500 0.10723100 1.0
Mo Mo19 1 0.50000000 0.28792500 0.89276900 1.0
Mo Mo20 1 0.00000000 0.49713650 0.25000000 1.0
Mo Mo21 1 0.50000000 0.00286350 0.75000000 1.0
Mo Mo22 1 0.50000000 0.71207500 0.39276900 1.0
Mo Mo23 1 0.00000000 0.78792500 0.60723100 1.0
Mo Mo24 1 0.50000000 0.71207500 0.10723100 1.0
Mo Mo25 1 0.00000000 0.78792500 0.89276900 1.0
Mo Mo26 1 0.50000000 0.99713650 0.25000000 1.0
Mo Mo27 1 0.00000000 0.50286350 0.75000000 1.0
| [
[
1.5813485,
0,
5.395306
],
[
1.5813485,
0,
9.682966894307342e-17
],
[
1.5813489129718914,
3.508708129594065,
4.284067195016
],
[
8.646682634102867e-8,
0.7346428722466855,
6.506544804984
],
[
1.5813489129718914,
3.508708129594065,
1.1112388... | [
[
3.162697,
0,
1.9365933788614684e-16
],
[
-1.5813480005612823,
4.24335100184075,
2.772864393242738e-16
],
[
0,
0,
10.790612
]
] | [
27,
27,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.497136 | 0 | 0 | 63 | 63 | [
"B",
"Co",
"Mo"
] |
mp-1077854 | mp-1077854 | Rh3(PbSe)2 | # generated using pymatgen
data_Rh3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96564894
_cell_length_b 5.96564894
_cell_length_c 5.96564896
_cell_angle_alpha 58.49770610
_cell_angle_beta 58.49770610
_cell_angle_gamma 58.49771502
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh3(PbSe)2
_chemical_formula_sum 'Rh3 Pb2 Se2'
_cell_volume 144.96739818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.50000000 0.50000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
Pb Pb4 1 0.50000000 0.50000000 0.50000000 1
Se Se5 1 0.78720500 0.78720500 0.78720500 1
Se Se6 1 0.21279500 0.21279500 0.21279500 1
| # generated using pymatgen
data_Rh3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82967760
_cell_length_b 5.82967760
_cell_length_c 14.77651136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh3(PbSe)2
_chemical_formula_sum 'Rh9 Pb6 Se6'
_cell_volume 434.90221473
_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
Rh Rh0 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.16666667 0.33333333 0.33333333 1.0
Rh Rh4 1 0.66666667 0.83333333 0.33333333 1.0
Rh Rh5 1 0.16666667 0.83333333 0.33333333 1.0
Rh Rh6 1 0.83333333 0.66666667 0.66666667 1.0
Rh Rh7 1 0.33333333 0.16666667 0.66666667 1.0
Rh Rh8 1 0.83333333 0.16666667 0.66666667 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb10 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb11 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb12 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb13 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb14 1 0.66666667 0.33333333 0.83333333 1.0
Se Se15 1 0.66666667 0.33333333 0.12053833 1.0
Se Se16 1 0.00000000 0.00000000 0.21279500 1.0
Se Se17 1 0.33333333 0.66666667 0.45387167 1.0
Se Se18 1 0.66666667 0.33333333 0.54612833 1.0
Se Se19 1 0.00000000 0.00000000 0.78720500 1.0
Se Se20 1 0.33333333 0.66666667 0.87946167 1.0
| [
[
3.4160430999271396,
2.3887452183778484,
2.848402308009515
],
[
4.28887265268717,
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10.238252422014272
],
[
0.8728295527600304,
2.3887452183778484,
7.389850114004757
],
[
0,
0,
0
],
[
3.4160430999271396,
2.3887452183778484,
... | [
[
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0,
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],
[
1.7456591055200608,
4.777490436755697,
2.848402308009515
],
[
0,
0,
5.96564896
]
] | [
45,
45,
45,
82,
82,
34,
34
] | [
1,
1,
1
] | -0.448514 | 0 | 0.006709 | 166 | 166 | [
"Pb",
"Rh",
"Se"
] |
mp-1188769 | mp-1188769 | ErMoC2 | # generated using pymatgen
data_ErMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36321900
_cell_length_b 5.67741900
_cell_length_c 10.76234700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMoC2
_chemical_formula_sum 'Er4 Mo4 C8'
_cell_volume 205.50059571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.08525700 0.86254200 1
Er Er1 1 0.25000000 0.58525700 0.63745800 1
Er Er2 1 0.75000000 0.91474300 0.13745800 1
Er Er3 1 0.75000000 0.41474300 0.36254200 1
Mo Mo4 1 0.25000000 0.40116200 0.10927700 1
Mo Mo5 1 0.25000000 0.90116200 0.39072300 1
Mo Mo6 1 0.75000000 0.59883800 0.89072300 1
Mo Mo7 1 0.75000000 0.09883800 0.60927700 1
C C8 1 0.25000000 0.15916700 0.24691100 1
C C9 1 0.25000000 0.65916700 0.25308900 1
C C10 1 0.75000000 0.84083300 0.75308900 1
C C11 1 0.75000000 0.34083300 0.74691100 1
C C12 1 0.25000000 0.72763400 0.98650800 1
C C13 1 0.25000000 0.22763400 0.51349200 1
C C14 1 0.75000000 0.27236600 0.01349200 1
C C15 1 0.75000000 0.77236600 0.48650800 1
| # generated using pymatgen
data_ErMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36321900
_cell_length_b 5.67741900
_cell_length_c 10.76234700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMoC2
_chemical_formula_sum 'Er4 Mo4 C8'
_cell_volume 205.50059571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.58525700 0.36254200 1.0
Er Er1 1 0.25000000 0.08525700 0.13745800 1.0
Er Er2 1 0.75000000 0.41474300 0.63745800 1.0
Er Er3 1 0.75000000 0.91474300 0.86254200 1.0
Mo Mo4 1 0.25000000 0.90116200 0.60927700 1.0
Mo Mo5 1 0.25000000 0.40116200 0.89072300 1.0
Mo Mo6 1 0.75000000 0.09883800 0.39072300 1.0
Mo Mo7 1 0.75000000 0.59883800 0.10927700 1.0
C C8 1 0.25000000 0.65916700 0.74691100 1.0
C C9 1 0.25000000 0.15916700 0.75308900 1.0
C C10 1 0.75000000 0.34083300 0.25308900 1.0
C C11 1 0.75000000 0.84083300 0.24691100 1.0
C C12 1 0.25000000 0.22763400 0.48650800 1.0
C C13 1 0.25000000 0.72763400 0.01349200 1.0
C C14 1 0.75000000 0.77236600 0.51349200 1.0
C C15 1 0.75000000 0.27236600 0.98650800 1.0
| [
[
0.84080475,
0.48403971168300003,
9.282976306074001
],
[
0.8408047499999998,
3.3227492116830004,
6.860544193926
],
[
2.5224142499999993,
5.193379288317001,
1.4793706939260005
],
[
2.5224142499999997,
2.354669788317,
3.901802806074
],
[
0.840804749... | [
[
3.363219,
0,
2.059377691590781e-16
],
[
-3.4764165028841836e-16,
5.677419,
3.4764165028841836e-16
],
[
0,
0,
10.762347
]
] | [
68,
68,
68,
68,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.275555 | 0 | 0.055096 | 62 | 62 | [
"C",
"Er",
"Mo"
] |
mp-1184070 | mp-1184070 | Dy2ZnPt | # generated using pymatgen
data_Dy2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98915312
_cell_length_b 4.98915312
_cell_length_c 4.98915312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnPt
_chemical_formula_sum 'Dy2 Zn1 Pt1'
_cell_volume 87.81435172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05572801
_cell_length_b 7.05572801
_cell_length_c 7.05572801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnPt
_chemical_formula_sum 'Dy8 Zn4 Pt4'
_cell_volume 351.25740793
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4402444484301304,
1.0184066160512235,
2.4945765599999996
],
[
4.320733345290392,
3.0552198481536714,
7.48372968
],
[
0,
0,
0
],
[
2.8804888968602618,
2.036813232102447,
4.989153119999999
]
] | [
[
4.3207333452903915,
0,
2.4945765600000005
],
[
1.4402444484301304,
4.073626464204896,
2.49457656
],
[
0,
0,
4.989153119999999
]
] | [
66,
66,
30,
78
] | [
1,
1,
1
] | -0.793188 | 0 | 0.026281 | 225 | 225 | [
"Dy",
"Pt",
"Zn"
] |
mp-1220051 | mp-1220051 | NdHoAl4 | # generated using pymatgen
data_NdHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61891938
_cell_length_b 5.61891938
_cell_length_c 5.61891938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHoAl4
_chemical_formula_sum 'Nd1 Ho1 Al4'
_cell_volume 125.44212605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62491800 0.62491800 0.12524500 1
Al Al3 1 0.62491800 0.12524500 0.62491800 1
Al Al4 1 0.12524500 0.62491800 0.62491800 1
Al Al5 1 0.62491800 0.62491800 0.62491800 1
| # generated using pymatgen
data_NdHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94635199
_cell_length_b 7.94635199
_cell_length_c 7.94635199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHoAl4
_chemical_formula_sum 'Nd4 Ho4 Al16'
_cell_volume 501.76850287
_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 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.62491833 0.12491833 0.87508167 1.0
Al Al9 1 0.87508167 0.87508167 0.37508167 1.0
Al Al10 1 0.87508167 0.12491833 0.62491833 1.0
Al Al11 1 0.62491833 0.87508167 0.12491833 1.0
Al Al12 1 0.62491833 0.62491833 0.37508167 1.0
Al Al13 1 0.87508167 0.37508167 0.87508167 1.0
Al Al14 1 0.87508167 0.62491833 0.12491833 1.0
Al Al15 1 0.62491833 0.37508167 0.62491833 1.0
Al Al16 1 0.12491833 0.12491833 0.37508167 1.0
Al Al17 1 0.37508167 0.87508167 0.87508167 1.0
Al Al18 1 0.37508167 0.12491833 0.12491833 1.0
Al Al19 1 0.12491833 0.87508167 0.62491833 1.0
Al Al20 1 0.12491833 0.62491833 0.87508167 1.0
Al Al21 1 0.37508167 0.37508167 0.37508167 1.0
Al Al22 1 0.37508167 0.62491833 0.62491833 1.0
Al Al23 1 0.12491833 0.37508167 0.12491833 1.0
| [
[
0,
0,
0
],
[
4.866126924896707,
3.4408713467089043,
8.42837907
],
[
3.244081372513188,
4.0132258865204635,
5.618919379999999
],
[
2.433590626198551,
1.720811875288359,
4.215108228318629
],
[
2.433590626198551,
1.720811875288359,
7.0227305... | [
[
4.866126924896708,
0,
2.8094596899999997
],
[
1.6220423082989017,
4.587828462278539,
2.8094596899999997
],
[
0,
0,
5.61891938
]
] | [
60,
67,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.498135 | 0 | 0.008911 | 216 | 216 | [
"Al",
"Ho",
"Nd"
] |
mp-1246073 | mp-1246073 | Sr4SnN4 | # generated using pymatgen
data_Sr4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47230646
_cell_length_b 6.53397410
_cell_length_c 9.63897472
_cell_angle_alpha 71.38092844
_cell_angle_beta 79.42108475
_cell_angle_gamma 67.89975121
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4SnN4
_chemical_formula_sum 'Sr8 Sn2 N8'
_cell_volume 356.97790213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77060600 0.57718500 0.17611900 1
Sr Sr1 1 0.22939400 0.42281500 0.82388100 1
Sr Sr2 1 0.74155300 0.23016200 0.98125200 1
Sr Sr3 1 0.25844700 0.76983800 0.01874800 1
Sr Sr4 1 0.72903000 0.48842200 0.56948500 1
Sr Sr5 1 0.27097000 0.51157800 0.43051500 1
Sr Sr6 1 0.23215300 0.95668400 0.60616200 1
Sr Sr7 1 0.76784700 0.04331600 0.39383800 1
Sn Sn8 1 0.71506400 0.84826200 0.75674700 1
Sn Sn9 1 0.28493600 0.15173800 0.24325300 1
N N10 1 0.97968900 0.70015000 0.60845000 1
N N11 1 0.02031100 0.29985000 0.39155000 1
N N12 1 0.89229400 0.83266400 0.92619600 1
N N13 1 0.10770600 0.16733600 0.07380400 1
N N14 1 0.51366500 0.62988500 0.80569600 1
N N15 1 0.48633500 0.37011500 0.19430400 1
N N16 1 0.49353100 0.82075600 0.36711800 1
N N17 1 0.50646900 0.17924400 0.63288200 1
| # generated using pymatgen
data_Sr4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47230646
_cell_length_b 6.53397410
_cell_length_c 9.63897472
_cell_angle_alpha 71.38092844
_cell_angle_beta 79.42108475
_cell_angle_gamma 67.89975121
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4SnN4
_chemical_formula_sum 'Sr8 Sn2 N8'
_cell_volume 356.97790252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77060600 0.57718500 0.17611900 1.0
Sr Sr1 1 0.22939400 0.42281500 0.82388100 1.0
Sr Sr2 1 0.74155300 0.23016200 0.98125200 1.0
Sr Sr3 1 0.25844700 0.76983800 0.01874800 1.0
Sr Sr4 1 0.72903000 0.48842200 0.56948500 1.0
Sr Sr5 1 0.27097000 0.51157800 0.43051500 1.0
Sr Sr6 1 0.23215300 0.95668400 0.60616200 1.0
Sr Sr7 1 0.76784700 0.04331600 0.39383800 1.0
Sn Sn8 1 0.71506400 0.84826200 0.75674700 1.0
Sn Sn9 1 0.28493600 0.15173800 0.24325300 1.0
N N10 1 0.97968900 0.70015000 0.60845000 1.0
N N11 1 0.02031100 0.29985000 0.39155000 1.0
N N12 1 0.89229400 0.83266400 0.92619600 1.0
N N13 1 0.10770600 0.16733600 0.07380400 1.0
N N14 1 0.51366500 0.62988500 0.80569600 1.0
N N15 1 0.48633500 0.37011500 0.19430400 1.0
N N16 1 0.49353100 0.82075600 0.36711800 1.0
N N17 1 0.50646900 0.17924400 0.63288200 1.0
| [
[
6.121351955437531,
3.35978605139811,
3.817362553814826
],
[
2.352101445746144,
2.461200376520339,
9.095993507237015
],
[
5.203888158422446,
1.3397698782225662,
10.819560856860853
],
[
3.2695652427612285,
4.481216549695883,
2.09379520419099
],
[
5... | [
[
6.362296514211648,
0,
1.1882482810456934
],
[
2.1111568869720263,
5.82098642791845,
2.0861330600061487
],
[
0,
0,
9.63897472
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.685152 | 0.6577 | 0.022801 | 2 | 2 | [
"N",
"Sn",
"Sr"
] |
mp-997163 | mp-997163 | MnAuO2 | # generated using pymatgen
data_MnAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41941943
_cell_length_b 6.41941943
_cell_length_c 6.41941913
_cell_angle_alpha 28.51614906
_cell_angle_beta 28.51614906
_cell_angle_gamma 28.51614811
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAuO2
_chemical_formula_sum 'Mn1 Au1 O2'
_cell_volume 53.29144633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.11186400 0.11186400 0.11186400 1
O O3 1 0.88813600 0.88813600 0.88813600 1
| # generated using pymatgen
data_MnAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16207601
_cell_length_b 3.16207601
_cell_length_c 18.46305301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAuO2
_chemical_formula_sum 'Mn3 Au3 O6'
_cell_volume 159.87433824
_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
Mn Mn0 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn1 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn2 1 1.00000000 1.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.33333333 0.66666667 0.77853067 1.0
O O7 1 0.00000000 0.00000000 0.88813600 1.0
O O8 1 0.00000000 0.00000000 0.11186400 1.0
O O9 1 0.66666667 0.33333333 0.22146933 1.0
O O10 1 0.66666667 0.33333333 0.44519733 1.0
O O11 1 0.33333333 0.66666667 0.55480267 1.0
| [
[
2.2490282779233772,
1.3544025209155506,
3.9884966134315665
],
[
0,
0,
0
],
[
0.5031705985632414,
0.3030177671993943,
4.439349894096536
],
[
3.994885957283513,
2.405787274631707,
3.5376433327665966
]
] | [
[
3.0646721747427548,
0,
0.7787870484315667
],
[
1.4333843811039997,
2.7088050418311007,
0.7787870484315668
],
[
0,
0,
6.41941913
]
] | [
25,
79,
8,
8
] | [
1,
1,
1
] | -1.353949 | 0 | 0.021149 | 166 | 166 | [
"Au",
"Mn",
"O"
] |
mp-1188905 | mp-1188905 | U3Co3Sb4 | # generated using pymatgen
data_U3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06923154
_cell_length_b 8.06923154
_cell_length_c 8.06923154
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Co3Sb4
_chemical_formula_sum 'U6 Co6 Sb8'
_cell_volume 404.45912769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.87500000 0.25000000 0.12500000 1
U U1 1 0.62500000 0.75000000 0.37500000 1
U U2 1 0.25000000 0.12500000 0.87500000 1
U U3 1 0.75000000 0.37500000 0.62500000 1
U U4 1 0.12500000 0.87500000 0.25000000 1
U U5 1 0.37500000 0.62500000 0.75000000 1
Co Co6 1 0.37500000 0.25000000 0.62500000 1
Co Co7 1 0.12500000 0.75000000 0.87500000 1
Co Co8 1 0.25000000 0.62500000 0.37500000 1
Co Co9 1 0.75000000 0.87500000 0.12500000 1
Co Co10 1 0.62500000 0.37500000 0.25000000 1
Co Co11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.66637500 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.66637500 1
Sb Sb14 1 0.00000000 0.66637500 0.50000000 1
Sb Sb15 1 0.83362500 0.83362500 0.83362500 1
Sb Sb16 1 0.50000000 0.00000000 0.16637500 1
Sb Sb17 1 0.16637500 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.16637500 0.50000000 1
Sb Sb19 1 0.33362500 0.33362500 0.33362500 1
| # generated using pymatgen
data_U3Co3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31754600
_cell_length_b 9.31754600
_cell_length_c 9.31754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Co3Sb4
_chemical_formula_sum 'U12 Co12 Sb16'
_cell_volume 808.91825643
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.37500000 0.50000000 0.75000000 1.0
U U1 1 0.12500000 0.50000000 0.25000000 1.0
U U2 1 0.50000000 0.75000000 0.37500000 1.0
U U3 1 0.50000000 0.25000000 0.12500000 1.0
U U4 1 0.75000000 0.37500000 0.50000000 1.0
U U5 1 0.25000000 0.12500000 0.50000000 1.0
U U6 1 0.87500000 0.00000000 0.25000000 1.0
U U7 1 0.62500000 0.00000000 0.75000000 1.0
U U8 1 0.00000000 0.25000000 0.87500000 1.0
U U9 1 0.00000000 0.75000000 0.62500000 1.0
U U10 1 0.25000000 0.87500000 0.00000000 1.0
U U11 1 0.75000000 0.62500000 0.00000000 1.0
Co Co12 1 0.37500000 0.00000000 0.25000000 1.0
Co Co13 1 0.12500000 0.00000000 0.75000000 1.0
Co Co14 1 0.00000000 0.25000000 0.37500000 1.0
Co Co15 1 0.00000000 0.75000000 0.12500000 1.0
Co Co16 1 0.25000000 0.37500000 0.00000000 1.0
Co Co17 1 0.75000000 0.12500000 0.00000000 1.0
Co Co18 1 0.87500000 0.50000000 0.75000000 1.0
Co Co19 1 0.62500000 0.50000000 0.25000000 1.0
Co Co20 1 0.50000000 0.75000000 0.87500000 1.0
Co Co21 1 0.50000000 0.25000000 0.62500000 1.0
Co Co22 1 0.75000000 0.87500000 0.50000000 1.0
Co Co23 1 0.25000000 0.62500000 0.50000000 1.0
Sb Sb24 1 0.08318750 0.58318750 0.91681250 1.0
Sb Sb25 1 0.58318750 0.91681250 0.08318750 1.0
Sb Sb26 1 0.91681250 0.08318750 0.58318750 1.0
Sb Sb27 1 0.41681250 0.41681250 0.41681250 1.0
Sb Sb28 1 0.33318750 0.16681250 0.83318750 1.0
Sb Sb29 1 0.83318750 0.33318750 0.16681250 1.0
Sb Sb30 1 0.16681250 0.83318750 0.33318750 1.0
Sb Sb31 1 0.16681250 0.16681250 0.16681250 1.0
Sb Sb32 1 0.58318750 0.08318750 0.41681250 1.0
Sb Sb33 1 0.08318750 0.41681250 0.58318750 1.0
Sb Sb34 1 0.41681250 0.58318750 0.08318750 1.0
Sb Sb35 1 0.91681250 0.91681250 0.91681250 1.0
Sb Sb36 1 0.83318750 0.66681250 0.33318750 1.0
Sb Sb37 1 0.33318750 0.83318750 0.66681250 1.0
Sb Sb38 1 0.66681250 0.33318750 0.83318750 1.0
Sb Sb39 1 0.66681250 0.66681250 0.66681250 1.0
| [
[
6.181292370505576,
0.8235624953676998,
3.362179807364387
],
[
3.3283881995030016,
2.4706874861031,
-0.6724359621884068
],
[
-4.65863766673965e-16,
1.6471249907353989,
2.0173078849999997
],
[
-9.992007221626409e-16,
4.941374972206199,
-2.0173078849999997
... | [
[
7.607744456006862,
0,
-2.689743847859216
],
[
-3.803872228003431,
6.588499962941598,
-2.6897438460703924
],
[
0,
0,
8.06923154
]
] | [
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.487607 | 0 | 0 | 220 | 220 | [
"Co",
"Sb",
"U"
] |
mp-562561 | mp-562561 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76422400
_cell_length_b 3.93003200
_cell_length_c 7.49184162
_cell_angle_alpha 76.57475125
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo2 O6'
_cell_volume 107.80211673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.65724000 0.29568600 1
Mo Mo1 1 0.75000000 0.34276000 0.70431400 1
O O2 1 0.25000000 0.09875100 0.32320300 1
O O3 1 0.75000000 0.90124900 0.67679700 1
O O4 1 0.75000000 0.56427000 0.36939200 1
O O5 1 0.25000000 0.43573000 0.63060800 1
O O6 1 0.25000000 0.72286500 0.06299200 1
O O7 1 0.75000000 0.27713500 0.93700800 1
| # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93003200
_cell_length_b 3.76422400
_cell_length_c 7.49184162
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.42524875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo2 O6'
_cell_volume 107.80211670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65724000 0.25000000 0.70431400 1.0
Mo Mo1 1 0.34276000 0.75000000 0.29568600 1.0
O O2 1 0.09875100 0.25000000 0.67679700 1.0
O O3 1 0.90124900 0.75000000 0.32320300 1.0
O O4 1 0.56427000 0.75000000 0.63060800 1.0
O O5 1 0.43573000 0.25000000 0.36939200 1.0
O O6 1 0.72286500 0.25000000 0.93700800 1.0
O O7 1 0.27713500 0.75000000 0.06299200 1.0
| [
[
2.823168,
1.3102476077571061,
1.9024774453910083
],
[
0.9410559999999999,
2.5123909958054633,
4.676902872647527
],
[
2.823168,
3.445149218822162,
1.5990308511773916
],
[
0.9410559999999996,
0.3774893847404074,
4.980349466861143
],
[
0.94105599999... | [
[
3.764224,
0,
2.304922436436823e-16
],
[
-2.340691065075004e-16,
3.8226386035625692,
-0.9124613019614652
],
[
0,
0,
7.49184162
]
] | [
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.886116 | 1.7644 | 0.038458 | 11 | 11 | [
"Mo",
"O"
] |
mp-973653 | mp-973653 | Lu2ZnAg | # generated using pymatgen
data_Lu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99823378
_cell_length_b 4.99823378
_cell_length_c 4.99823378
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnAg
_chemical_formula_sum 'Lu2 Zn1 Ag1'
_cell_volume 88.29471279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06857000
_cell_length_b 7.06857000
_cell_length_c 7.06857000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnAg
_chemical_formula_sum 'Lu8 Zn4 Ag4'
_cell_volume 353.17885109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.328597427533521,
3.060780594035598,
7.49735067
],
[
1.4428658091778401,
1.0202601980118655,
2.499116889999999
],
[
0,
0,
0
],
[
2.8857316183556807,
2.040520396023732,
4.99823378
]
] | [
[
4.328597427533521,
0,
2.4991168900000003
],
[
1.4428658091778404,
4.081040792047464,
2.4991168900000003
],
[
0,
0,
4.99823378
]
] | [
71,
71,
30,
47
] | [
1,
1,
1
] | -0.350076 | 0 | 0 | 225 | 225 | [
"Lu",
"Zn",
"Ag"
] |
mp-1078841 | mp-1078841 | LaMgPd | # generated using pymatgen
data_LaMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77101217
_cell_length_b 7.77101217
_cell_length_c 4.16330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000144
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgPd
_chemical_formula_sum 'La3 Mg3 Pd3'
_cell_volume 217.73273034
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.41462700 0.41462700 0.50000000 1
La La1 1 0.58537300 0.00000000 0.50000000 1
La La2 1 0.00000000 0.58537300 0.50000000 1
Mg Mg3 1 0.76185400 0.76185400 0.00000000 1
Mg Mg4 1 0.23814600 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.23814600 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LaMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77101217
_cell_length_b 7.77101217
_cell_length_c 4.16330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgPd
_chemical_formula_sum 'La3 Mg3 Pd3'
_cell_volume 217.73273356
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.41462700 0.41462700 0.50000000 1.0
La La1 1 0.58537300 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.58537300 0.50000000 1.0
Mg Mg3 1 0.76185400 0.76185400 0.00000000 1.0
Mg Mg4 1 0.23814600 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.23814600 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0816510000000013,
3.9394981553982964,
-2.274470254484314
],
[
2.081651000000001,
2.790395699286318,
1.6110358016355901
],
[
2.081651,
6.437504784495129e-17,
4.54894070698941
],
[
6.136036723976866e-16,
1.602697301917722,
6.845694478161766
],
[
... | [
[
4.163302,
0,
2.549287234091887e-16
],
[
2.5765860959146348e-15,
6.729893854684614,
-3.885505915859315
],
[
0,
0,
7.77101217
]
] | [
57,
57,
57,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.665769 | 0 | 0 | 189 | 189 | [
"La",
"Mg",
"Pd"
] |
mp-1518347 | mp-1518347 | BaNdEuSbO6 | # generated using pymatgen
data_BaNdEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03100127
_cell_length_b 6.08249092
_cell_length_c 8.56877195
_cell_angle_alpha 90.39493803
_cell_angle_beta 90.34250939
_cell_angle_gamma 90.19690465
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdEuSbO6
_chemical_formula_sum 'Ba2 Nd2 Eu2 Sb2 O12'
_cell_volume 314.31765089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50648160 0.52691289 0.24969653 1
Ba Ba1 1 0.49351840 0.47308711 0.75030347 1
Nd Nd2 1 0.00000000 0.50000000 0.00000000 1
Nd Nd3 1 0.50000000 0.00000000 0.50000000 1
Eu Eu4 1 0.99225839 0.03771868 0.25203791 1
Eu Eu5 1 0.00774161 0.96228132 0.74796209 1
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.23293954 0.19430019 0.95389374 1
O O9 1 0.26323727 0.70076514 0.53353731 1
O O10 1 0.76706046 0.80569981 0.04610626 1
O O11 1 0.73676273 0.29923486 0.46646269 1
O O12 1 0.30210661 0.73651265 0.96051885 1
O O13 1 0.18893100 0.22837330 0.54257842 1
O O14 1 0.69789339 0.26348735 0.03948115 1
O O15 1 0.81106900 0.77162670 0.45742158 1
O O16 1 0.41108777 0.99350892 0.22982928 1
O O17 1 0.06352945 0.46665152 0.26911635 1
O O18 1 0.58891223 0.00649108 0.77017072 1
O O19 1 0.93647055 0.53334848 0.73088365 1
| # generated using pymatgen
data_BaNdEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03100127
_cell_length_b 6.08249092
_cell_length_c 8.56877195
_cell_angle_alpha 90.39493803
_cell_angle_beta 90.34250939
_cell_angle_gamma 90.19690465
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdEuSbO6
_chemical_formula_sum 'Ba2 Nd2 Eu2 Sb2 O12'
_cell_volume 314.31765074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50648160 0.52691289 0.24969653 1.0
Ba Ba1 1 0.49351840 0.47308711 0.75030347 1.0
Nd Nd2 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.99225839 0.03771868 0.25203791 1.0
Eu Eu5 1 0.00774161 0.96228132 0.74796209 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.23293954 0.19430019 0.95389374 1.0
O O9 1 0.26323727 0.70076514 0.53353731 1.0
O O10 1 0.76706046 0.80569981 0.04610626 1.0
O O11 1 0.73676273 0.29923486 0.46646269 1.0
O O12 1 0.30210661 0.73651265 0.96051885 1.0
O O13 1 0.18893100 0.22837330 0.54257842 1.0
O O14 1 0.69789339 0.26348735 0.03948115 1.0
O O15 1 0.81106900 0.77162670 0.45742158 1.0
O O16 1 0.41108777 0.99350892 0.22982928 1.0
O O17 1 0.06352945 0.46665152 0.26911635 1.0
O O18 1 0.58891223 0.00649108 0.77017072 1.0
O O19 1 0.93647055 0.53334848 0.73088365 1.0
| [
[
2.9875033699066824,
3.204847347481112,
6.43347809923445
],
[
3.064544403901598,
2.877462287193249,
2.141167332172728
],
[
6.041470641873369,
3.0411548173371807,
-0.015089563159215169
],
[
3.0154467549692283,
0,
4.266359671137197
],
[
0.0474867364... | [
[
6.030893509938457,
0,
-0.036052607725606534
],
[
0.02115426386982461,
6.0823096346743615,
0.04192608913278272
],
[
0,
0,
8.56877195
]
] | [
56,
56,
60,
60,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.982682 | 0.1502 | 0.038169 | 2 | 2 | [
"Ba",
"Eu",
"Nd",
"O",
"Sb"
] |
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