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-3704 | mp-3704 | Cs2Mn3Se4 | # generated using pymatgen
data_Cs2Mn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08965723
_cell_length_b 10.08965723
_cell_length_c 10.08965723
_cell_angle_alpha 143.42243166
_cell_angle_beta 105.34092610
_cell_angle_gamma 86.12311419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mn3Se4
_chemical_formula_sum 'Cs4 Mn6 Se8'
_cell_volume 571.21714337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12101200 0.23464600 0.35565800 1
Cs Cs1 1 0.37898800 0.73464600 0.11363400 1
Cs Cs2 1 0.62101200 0.26535400 0.88636600 1
Cs Cs3 1 0.87898800 0.76535400 0.64434200 1
Mn Mn4 1 0.52032000 0.75000000 0.77032000 1
Mn Mn5 1 0.97968000 0.75000000 0.22968000 1
Mn Mn6 1 0.47968000 0.25000000 0.22968000 1
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1
Mn Mn8 1 0.25000000 0.75000000 0.50000000 1
Mn Mn9 1 0.02032000 0.25000000 0.77032000 1
Se Se10 1 0.21389900 0.06777000 0.58691800 1
Se Se11 1 0.28610100 0.87302000 0.85387100 1
Se Se12 1 0.01914900 0.43223000 0.14612900 1
Se Se13 1 0.48085100 0.62698000 0.41308200 1
Se Se14 1 0.78610100 0.93223000 0.41308200 1
Se Se15 1 0.71389900 0.12698000 0.14612900 1
Se Se16 1 0.98085100 0.56777000 0.85387100 1
Se Se17 1 0.51914900 0.37302000 0.58691800 1
| # generated using pymatgen
data_Cs2Mn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33240200
_cell_length_b 12.23670400
_cell_length_c 14.74342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mn3Se4
_chemical_formula_sum 'Cs8 Mn12 Se16'
_cell_volume 1142.43428625
_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 0.73464600 0.37898800 0.50000000 1.0
Cs Cs1 1 0.23464600 0.12101200 0.50000000 1.0
Cs Cs2 1 0.76535400 0.87898800 0.50000000 1.0
Cs Cs3 1 0.26535400 0.62101200 0.50000000 1.0
Cs Cs4 1 0.23464600 0.87898800 0.00000000 1.0
Cs Cs5 1 0.73464600 0.62101200 0.00000000 1.0
Cs Cs6 1 0.26535400 0.37898800 0.00000000 1.0
Cs Cs7 1 0.76535400 0.12101200 0.00000000 1.0
Mn Mn8 1 0.00000000 0.22968000 0.25000000 1.0
Mn Mn9 1 0.00000000 0.77032000 0.25000000 1.0
Mn Mn10 1 0.00000000 0.77032000 0.75000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn13 1 0.00000000 0.22968000 0.75000000 1.0
Mn Mn14 1 0.50000000 0.72968000 0.75000000 1.0
Mn Mn15 1 0.50000000 0.27032000 0.75000000 1.0
Mn Mn16 1 0.50000000 0.27032000 0.25000000 1.0
Mn Mn17 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn18 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn19 1 0.50000000 0.72968000 0.25000000 1.0
Se Se20 1 0.72039450 0.13347650 0.65262450 1.0
Se Se21 1 0.72039450 0.86652350 0.84737550 1.0
Se Se22 1 0.27960550 0.13347650 0.84737550 1.0
Se Se23 1 0.27960550 0.86652350 0.65262450 1.0
Se Se24 1 0.27960550 0.86652350 0.34737550 1.0
Se Se25 1 0.27960550 0.13347650 0.15262450 1.0
Se Se26 1 0.72039450 0.86652350 0.15262450 1.0
Se Se27 1 0.72039450 0.13347650 0.34737550 1.0
Se Se28 1 0.22039450 0.63347650 0.15262450 1.0
Se Se29 1 0.22039450 0.36652350 0.34737550 1.0
Se Se30 1 0.77960550 0.63347650 0.34737550 1.0
Se Se31 1 0.77960550 0.36652350 0.15262450 1.0
Se Se32 1 0.77960550 0.36652350 0.84737550 1.0
Se Se33 1 0.77960550 0.63347650 0.65262450 1.0
Se Se34 1 0.22039450 0.36652350 0.65262450 1.0
Se Se35 1 0.22039450 0.63347650 0.84737550 1.0
| [
[
4.898488854130811,
1.1394513661475871,
10.712582573899098
],
[
2.524888974618799,
3.5685584434067836,
7.804743928684826
],
[
5.940068063676363,
5.847461175701959,
6.9414023245516825
],
[
3.5664681841643517,
8.276568252961155,
4.03356367933741
],
[
... | [
[
6.012532898697644,
0,
1.9871495202185632
],
[
2.452424139597518,
9.416019619108742,
2.669339504628428
],
[
0,
0,
10.089657228389518
]
] | [
55,
55,
55,
55,
25,
25,
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.939804 | 0 | 0 | 72 | 72 | [
"Cs",
"Mn",
"Se"
] |
mp-7921 | mp-7921 | MgPdF6 | # generated using pymatgen
data_MgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43568563
_cell_length_b 5.43568563
_cell_length_c 5.43568472
_cell_angle_alpha 56.03477042
_cell_angle_beta 56.03477042
_cell_angle_gamma 56.03477051
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdF6
_chemical_formula_sum 'Mg1 Pd1 F6'
_cell_volume 103.13506206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.11112000 0.37845500 0.75787100 1
F F3 1 0.75787100 0.11112000 0.37845500 1
F F4 1 0.62154500 0.24212900 0.88888000 1
F F5 1 0.24212900 0.88888000 0.62154500 1
F F6 1 0.88888000 0.62154500 0.24212900 1
F F7 1 0.37845500 0.75787100 0.11112000 1
| # generated using pymatgen
data_MgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10671178
_cell_length_b 5.10671178
_cell_length_c 13.69980151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdF6
_chemical_formula_sum 'Mg3 Pd3 F18'
_cell_volume 309.40519484
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.02863800 0.32461100 0.08248200 1.0
F F7 1 0.67538900 0.70402700 0.08248200 1.0
F F8 1 0.37069367 0.36197133 0.25085133 1.0
F F9 1 0.99127767 0.62930633 0.25085133 1.0
F F10 1 0.63802867 0.00872233 0.25085133 1.0
F F11 1 0.29597300 0.97136200 0.08248200 1.0
F F12 1 0.69530467 0.65794433 0.41581533 1.0
F F13 1 0.34205567 0.03736033 0.41581533 1.0
F F14 1 0.03736033 0.69530467 0.58418467 1.0
F F15 1 0.65794433 0.96263967 0.58418467 1.0
F F16 1 0.30469533 0.34205567 0.58418467 1.0
F F17 1 0.96263967 0.30469533 0.41581533 1.0
F F18 1 0.36197133 0.99127767 0.74914867 1.0
F F19 1 0.00872233 0.37069367 0.74914867 1.0
F F20 1 0.70402700 0.02863800 0.91751800 1.0
F F21 1 0.32461100 0.29597300 0.91751800 1.0
F F22 1 0.97136200 0.67538900 0.91751800 1.0
F F23 1 0.62930633 0.63802867 0.74914867 1.0
| [
[
3.06207074101032,
2.1043398546851937,
5.116665548526088
],
[
0,
0,
0
],
[
1.8857226413452304,
0.4676684893052375,
5.26505014129754
],
[
1.7256060664612627,
3.189636300020245,
6.175202040195353
],
[
2.0959343946464135,
2.615883829960617,
3... | [
[
4.508231394554012,
0,
2.398823188526089
],
[
1.6159100874666281,
4.208679709370387,
2.3988231885260882
],
[
0,
0,
5.43568472
]
] | [
12,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.43286 | 1.8763 | 0 | 148 | 148 | [
"Mg",
"Pd",
"F"
] |
mp-1187658 | mp-1187658 | Tm5Mg | # generated using pymatgen
data_Tm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25522967
_cell_length_b 9.25522967
_cell_length_c 5.50359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.14915624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Mg
_chemical_formula_sum 'Tm5 Mg1'
_cell_volume 175.46389824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00019600 0.99980400 0.00000000 1
Tm Tm1 1 0.66982600 0.33017400 0.00000000 1
Tm Tm2 1 0.33306400 0.66693600 0.00000000 1
Tm Tm3 1 0.55348400 0.44651600 0.50000000 1
Tm Tm4 1 0.88717500 0.11282500 0.50000000 1
Mg Mg5 1 0.22292100 0.77707900 0.50000000 1
| # generated using pymatgen
data_Tm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50830800
_cell_length_b 18.17495199
_cell_length_c 5.50359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Mg
_chemical_formula_sum 'Tm10 Mg2'
_cell_volume 350.92779620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99980400 0.00000000 1.0
Tm Tm1 1 0.50000000 0.83017400 0.00000000 1.0
Tm Tm2 1 0.00000000 0.66693600 0.00000000 1.0
Tm Tm3 1 0.50000000 0.94651600 0.50000000 1.0
Tm Tm4 1 0.50000000 0.61282500 0.50000000 1.0
Tm Tm5 1 0.50000000 0.49980400 0.00000000 1.0
Tm Tm6 1 0.00000000 0.33017400 0.00000000 1.0
Tm Tm7 1 0.50000000 0.16693600 0.00000000 1.0
Tm Tm8 1 0.00000000 0.44651600 0.50000000 1.0
Tm Tm9 1 0.00000000 0.11282500 0.50000000 1.0
Mg Mg10 1 0.00000000 0.77707900 0.50000000 1.0
Mg Mg11 1 0.50000000 0.27707900 0.50000000 1.0
| [
[
0.0006751649077299624,
5.503599,
0.003497723059382811
],
[
2.3073622932882105,
1.0604538368473597e-31,
2.6981675033345347
],
[
1.1473118613666005,
3.820828854233823e-32,
5.943702209438711
],
[
1.9065968050483737,
2.7517995,
0.6219833391783407
],
[
... | [
[
3.4447189169847254,
0,
-0.6649335268268258
],
[
8.850462206637687e-16,
5.503599,
3.369982449570287e-16
],
[
0,
0,
9.25522967
]
] | [
69,
69,
69,
69,
69,
12
] | [
1,
1,
1
] | 0.028823 | 0 | 0.049055 | 38 | 38 | [
"Mg",
"Tm"
] |
mp-1217995 | mp-1217995 | TaAlZn | # generated using pymatgen
data_TaAlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02745978
_cell_length_b 5.02745978
_cell_length_c 8.34100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.32678962
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlZn
_chemical_formula_sum 'Ta4 Al4 Zn4'
_cell_volume 183.80289671
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66539800 0.33460200 0.31622400 1
Ta Ta1 1 0.33636600 0.66363400 0.19101100 1
Ta Ta2 1 0.33636600 0.66363400 0.80898900 1
Ta Ta3 1 0.66539800 0.33460200 0.68377600 1
Al Al4 1 0.00210600 0.99789400 0.24280900 1
Al Al5 1 0.00210600 0.99789400 0.75719100 1
Al Al6 1 0.65440900 0.83094900 0.50000000 1
Al Al7 1 0.16905100 0.34559100 0.50000000 1
Zn Zn8 1 0.16788400 0.83211600 0.50000000 1
Zn Zn9 1 0.34637400 0.17280400 0.00000000 1
Zn Zn10 1 0.82719600 0.65362600 0.00000000 1
Zn Zn11 1 0.82738900 0.17261100 0.00000000 1
| # generated using pymatgen
data_TaAlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07853000
_cell_length_b 8.67813000
_cell_length_c 8.34100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlZn
_chemical_formula_sum 'Ta8 Al8 Zn8'
_cell_volume 367.60579378
_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
Ta Ta0 1 0.50000000 0.16539800 0.68377600 1.0
Ta Ta1 1 0.50000000 0.83636600 0.80898900 1.0
Ta Ta2 1 0.50000000 0.83636600 0.19101100 1.0
Ta Ta3 1 0.50000000 0.16539800 0.31622400 1.0
Ta Ta4 1 0.00000000 0.66539800 0.68377600 1.0
Ta Ta5 1 0.00000000 0.33636600 0.80898900 1.0
Ta Ta6 1 0.00000000 0.33636600 0.19101100 1.0
Ta Ta7 1 0.00000000 0.66539800 0.31622400 1.0
Al Al8 1 0.50000000 0.50210600 0.75719100 1.0
Al Al9 1 0.50000000 0.50210600 0.24280900 1.0
Al Al10 1 0.74267900 0.91173000 0.50000000 1.0
Al Al11 1 0.25732100 0.91173000 0.50000000 1.0
Al Al12 1 0.00000000 0.00210600 0.75719100 1.0
Al Al13 1 0.00000000 0.00210600 0.24280900 1.0
Al Al14 1 0.24267900 0.41173000 0.50000000 1.0
Al Al15 1 0.75732100 0.41173000 0.50000000 1.0
Zn Zn16 1 0.50000000 0.66788400 0.50000000 1.0
Zn Zn17 1 0.25958900 0.08678500 0.00000000 1.0
Zn Zn18 1 0.74041100 0.08678500 0.00000000 1.0
Zn Zn19 1 0.50000000 0.32738900 0.00000000 1.0
Zn Zn20 1 0.00000000 0.16788400 0.50000000 1.0
Zn Zn21 1 0.75958900 0.58678500 0.00000000 1.0
Zn Zn22 1 0.24041100 0.58678500 0.00000000 1.0
Zn Zn23 1 0.00000000 0.82738900 0.00000000 1.0
| [
[
0.04372187890224416,
2.916534143021554,
5.703376299776001
],
[
2.5081255126282196,
1.4743400544510021,
6.7477780579890005
],
[
2.5081255126282196,
1.4743400544510021,
1.5932229420110007
],
[
0.04372187890224416,
2.916534143021554,
2.637624700224
],
[... | [
[
5.02745978,
0,
3.078431263709528e-16
],
[
-2.4624002753319307,
4.383142334394684,
3.078431263709528e-16
],
[
0,
0,
8.341001
]
] | [
73,
73,
73,
73,
13,
13,
13,
13,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.243765 | 0 | 0 | 38 | 38 | [
"Al",
"Ta",
"Zn"
] |
mp-1221630 | mp-1221630 | MnCuNiSn | # generated using pymatgen
data_MnCuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32216616
_cell_length_b 4.32216616
_cell_length_c 4.32216616
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuNiSn
_chemical_formula_sum 'Mn1 Cu1 Ni1 Sn1'
_cell_volume 57.09385634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MnCuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11246600
_cell_length_b 6.11246600
_cell_length_c 6.11246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuNiSn
_chemical_formula_sum 'Mn4 Cu4 Ni4 Sn4'
_cell_volume 228.37542562
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu7 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.2477018979791457,
0.8822584729603804,
2.161083080000001
],
[
3.743105693937436,
2.6467754188811394,
6.483249239999999
],
[
2.4954037959582904,
1.7645169459207601,
4.32216616
]
] | [
[
3.743105693937437,
0,
2.1610830799999996
],
[
1.2477018979791445,
3.5290338918415185,
2.16108308
],
[
0,
0,
4.322166159999999
]
] | [
25,
29,
28,
50
] | [
1,
1,
1
] | -0.051206 | 0 | 0.069112 | 216 | 216 | [
"Cu",
"Mn",
"Ni",
"Sn"
] |
mp-1756 | mp-1756 | ThB6 | # generated using pymatgen
data_ThB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11077400
_cell_length_b 4.11077400
_cell_length_c 4.11077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB6
_chemical_formula_sum 'Th1 B6'
_cell_volume 69.46576184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.80273800 0.50000000 0.50000000 1
B B2 1 0.19726200 0.50000000 0.50000000 1
B B3 1 0.50000000 0.50000000 0.80273800 1
B B4 1 0.50000000 0.50000000 0.19726200 1
B B5 1 0.50000000 0.19726200 0.50000000 1
B B6 1 0.50000000 0.80273800 0.50000000 1
| # generated using pymatgen
data_ThB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11077400
_cell_length_b 4.11077400
_cell_length_c 4.11077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB6
_chemical_formula_sum 'Th1 B6'
_cell_volume 69.46576184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.80273800 0.50000000 0.50000000 1.0
B B2 1 0.19726200 0.50000000 0.50000000 1.0
B B3 1 0.50000000 0.50000000 0.80273800 1.0
B B4 1 0.50000000 0.50000000 0.19726200 1.0
B B5 1 0.50000000 0.19726200 0.50000000 1.0
B B6 1 0.50000000 0.80273800 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.2998744992119997,
2.055387,
2.0553870000000005
],
[
0.8108995007879999,
2.055387,
2.055387
],
[
2.055387,
2.055387,
3.299874499212
],
[
2.055387,
2.055387,
0.8108995007880002
],
[
2.055387,
0.810899500788,
2... | [
[
4.110774,
0,
2.517123110559081e-16
],
[
-2.517123110559081e-16,
4.110774,
2.517123110559081e-16
],
[
0,
0,
4.110774
]
] | [
90,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.488732 | 0 | 0 | 221 | 221 | [
"Th",
"B"
] |
mp-19724 | mp-19724 | Cu3Ge | # generated using pymatgen
data_Cu3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22801900
_cell_length_b 4.55238500
_cell_length_c 5.31311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Ge
_chemical_formula_sum 'Cu6 Ge2'
_cell_volume 102.26457359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.16834100 0.50000000 1
Cu Cu1 1 0.50000000 0.83165900 0.00000000 1
Cu Cu2 1 0.50000000 0.33496400 0.24899900 1
Cu Cu3 1 0.50000000 0.33496400 0.75100100 1
Cu Cu4 1 0.00000000 0.66503600 0.25100100 1
Cu Cu5 1 0.00000000 0.66503600 0.74899900 1
Ge Ge6 1 0.50000000 0.82650300 0.50000000 1
Ge Ge7 1 0.00000000 0.17349700 0.00000000 1
| # generated using pymatgen
data_Cu3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22801900
_cell_length_b 4.55238500
_cell_length_c 5.31311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Ge
_chemical_formula_sum 'Cu6 Ge2'
_cell_volume 102.26457359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.83165900 0.50000000 1.0
Cu Cu1 1 0.50000000 0.16834100 0.00000000 1.0
Cu Cu2 1 0.50000000 0.66503600 0.24899900 1.0
Cu Cu3 1 0.50000000 0.66503600 0.75100100 1.0
Cu Cu4 1 0.00000000 0.33496400 0.25100100 1.0
Cu Cu5 1 0.00000000 0.33496400 0.74899900 1.0
Ge Ge6 1 0.50000000 0.17349700 0.50000000 1.0
Ge Ge7 1 0.00000000 0.82650300 0.00000000 1.0
| [
[
-4.692559007379042e-17,
0.766353043285,
2.656558
],
[
2.1140094999999994,
3.7860319567150005,
3.612733442401356e-16
],
[
2.1140095,
1.5248850891399999,
1.3229605708840002
],
[
2.1140095,
1.5248850891399999,
3.990155429116
],
[
-1.853809037626798e... | [
[
4.228019,
0,
2.5889149675420965e-16
],
[
-2.787531859368212e-16,
4.552385,
2.787531859368212e-16
],
[
0,
0,
5.313116
]
] | [
29,
29,
29,
29,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.005707 | 0 | 0 | 59 | 59 | [
"Cu",
"Ge"
] |
mp-989626 | mp-989626 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82458687
_cell_length_b 5.82458687
_cell_length_c 3.97111200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.87558508
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La2 W2 N6'
_cell_volume 134.23571799
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62460700 0.37539300 0.50000000 1
La La1 1 0.10464600 0.89535400 0.50000000 1
W W2 1 0.59345600 0.89243300 0.00000000 1
W W3 1 0.10756700 0.40654400 0.00000000 1
N N4 1 0.27311300 0.72688700 0.00000000 1
N N5 1 0.84335700 0.15664300 0.00000000 1
N N6 1 0.34879800 0.22696900 0.00000000 1
N N7 1 0.77303100 0.65120200 0.00000000 1
N N8 1 0.55297000 0.93811600 0.50000000 1
N N9 1 0.06188400 0.44703000 0.50000000 1
| # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87938800
_cell_length_b 8.58012200
_cell_length_c 3.97111200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La4 W4 N12'
_cell_volume 268.47143605
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.12460700 0.50000000 1.0
La La1 1 0.50000000 0.60464600 0.50000000 1.0
La La2 1 0.00000000 0.62460700 0.50000000 1.0
La La3 1 0.00000000 0.10464600 0.50000000 1.0
W W4 1 0.74294450 0.85051150 0.00000000 1.0
W W5 1 0.25705550 0.85051150 0.00000000 1.0
W W6 1 0.24294450 0.35051150 0.00000000 1.0
W W7 1 0.75705550 0.35051150 0.00000000 1.0
N N8 1 0.50000000 0.77311300 0.00000000 1.0
N N9 1 0.50000000 0.34335700 0.00000000 1.0
N N10 1 0.28788350 0.06091450 0.00000000 1.0
N N11 1 0.71211650 0.06091450 0.00000000 1.0
N N12 1 0.74554300 0.80742700 0.50000000 1.0
N N13 1 0.25445700 0.80742700 0.50000000 1.0
N N14 1 0.00000000 0.27311300 0.00000000 1.0
N N15 1 0.00000000 0.84335700 0.00000000 1.0
N N16 1 0.78788350 0.56091450 0.00000000 1.0
N N17 1 0.21211650 0.56091450 0.00000000 1.0
N N18 1 0.24554300 0.30742700 0.50000000 1.0
N N19 1 0.75445700 0.30742700 0.50000000 1.0
| [
[
1.9855559999999999,
2.178597482212829,
3.4522411767269023
],
[
1.9855559999999999,
5.196196972477339,
0.1662788944787683
],
[
-3.1713728543393025e-16,
5.179244916244154,
3.0148412298343295
],
[
3.971112,
2.3593826597958203,
0.4252756241533862
],
[
... | [
[
3.971112,
0,
2.431604799927822e-16
],
[
-3.553625711217876e-16,
5.803511206156826,
-0.4950453375081274
],
[
0,
0,
5.82458687
]
] | [
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.207631 | 0 | 0.014745 | 38 | 38 | [
"La",
"N",
"W"
] |
mp-1179693 | mp-1179693 | RbMnAs | # generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20833700
_cell_length_b 4.20833700
_cell_length_c 11.08987300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnAs
_chemical_formula_sum 'Rb2 Mn2 As2'
_cell_volume 196.40276321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.29441300 1
Rb Rb1 1 0.50000000 0.00000000 0.70558700 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
As As4 1 0.50000000 0.00000000 0.11880500 1
As As5 1 0.00000000 0.50000000 0.88119500 1
| # generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20833700
_cell_length_b 4.20833700
_cell_length_c 11.08987300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnAs
_chemical_formula_sum 'Rb2 Mn2 As2'
_cell_volume 196.40276321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.29441300 1.0
Rb Rb1 1 0.50000000 0.00000000 0.70558700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.11880500 1.0
As As5 1 0.00000000 0.50000000 0.88119500 1.0
| [
[
-1.288431609195844e-16,
2.1041685,
3.265002779549
],
[
2.1041685,
0,
7.824870220451
],
[
0,
0,
0
],
[
2.1041685,
2.1041685,
2.576863218391688e-16
],
[
2.1041685,
0,
1.317532361765
],
[
-1.288431609195844e-16,
2.1041685,
9.... | [
[
4.208337,
0,
2.576863218391688e-16
],
[
-2.576863218391688e-16,
4.208337,
2.576863218391688e-16
],
[
0,
0,
11.089873
]
] | [
37,
37,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.24244 | 0 | 0.0396 | 129 | 129 | [
"As",
"Mn",
"Rb"
] |
mp-1205801 | mp-1205801 | Pr2Ge6Pt | # generated using pymatgen
data_Pr2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16214700
_cell_length_b 4.21765000
_cell_length_c 11.41826813
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.50132640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge6Pt
_chemical_formula_sum 'Pr2 Ge6 Pt1'
_cell_volume 197.08449013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77907700 0.50000000 0.55815400 1
Pr Pr1 1 0.11524600 0.50000000 0.23049300 1
Ge Ge2 1 0.49527400 0.50000000 0.99054800 1
Ge Ge3 1 0.38391200 0.50000000 0.76782400 1
Ge Ge4 1 0.99387900 0.00000000 0.98775800 1
Ge Ge5 1 0.88240200 0.00000000 0.76480300 1
Ge Ge6 1 0.66646600 0.00000000 0.33293200 1
Ge Ge7 1 0.23409800 0.00000000 0.46819600 1
Pt Pt8 1 0.55664600 0.00000000 0.11329300 1
| # generated using pymatgen
data_Pr2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16214700
_cell_length_b 22.45404000
_cell_length_c 4.21765000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge6Pt
_chemical_formula_sum 'Pr4 Ge12 Pt2'
_cell_volume 394.16898029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72092350 0.50000000 1.0
Pr Pr1 1 0.00000000 0.88475400 0.50000000 1.0
Pr Pr2 1 0.00000000 0.22092350 0.50000000 1.0
Pr Pr3 1 0.50000000 0.38475400 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50472650 0.50000000 1.0
Ge Ge5 1 0.00000000 0.61608850 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50612150 0.00000000 1.0
Ge Ge7 1 0.50000000 0.61759900 0.00000000 1.0
Ge Ge8 1 0.50000000 0.83353450 0.00000000 1.0
Ge Ge9 1 0.00000000 0.76590250 0.00000000 1.0
Ge Ge10 1 0.50000000 0.00472650 0.50000000 1.0
Ge Ge11 1 0.50000000 0.11608850 0.50000000 1.0
Ge Ge12 1 0.00000000 0.00612150 0.00000000 1.0
Ge Ge13 1 0.00000000 0.11759900 0.00000000 1.0
Ge Ge14 1 0.00000000 0.33353450 0.00000000 1.0
Ge Ge15 1 0.50000000 0.26590250 0.00000000 1.0
Pt Pt16 1 0.50000000 0.94335400 0.00000000 1.0
Pt Pt17 1 0.00000000 0.44335400 0.00000000 1.0
| [
[
3.1883211282779413,
2.108825,
5.782155291462218
],
[
0.4716366376488069,
2.108825,
2.54440689859913
],
[
2.026876109148042,
2.108825,
10.934634843078769
],
[
1.5711344847806326,
2.108825,
8.475990122388932
],
[
4.067384115628817,
0,
10.52... | [
[
4.092433903552462,
0,
-0.7585857859618527
],
[
-2.582565786211917e-16,
4.21765,
2.582565786211917e-16
],
[
0,
0,
11.41826813
]
] | [
59,
59,
32,
32,
32,
32,
32,
32,
78
] | [
1,
1,
1
] | -0.553644 | 0 | 0.065971 | 38 | 38 | [
"Ge",
"Pr",
"Pt"
] |
mp-500 | mp-500 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47422156
_cell_length_b 3.47422156
_cell_length_c 13.70318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999158
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta2 Se4'
_cell_volume 143.24090382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1
Se Se2 1 0.33333300 0.66666700 0.37281600 1
Se Se3 1 0.66666700 0.33333300 0.62718400 1
Se Se4 1 0.66666700 0.33333300 0.87281600 1
Se Se5 1 0.33333300 0.66666700 0.12718400 1
| # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47422156
_cell_length_b 3.47422156
_cell_length_c 13.70318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta2 Se4'
_cell_volume 143.24089184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1.0
Se Se2 1 0.33333333 0.66666667 0.37281600 1.0
Se Se3 1 0.66666667 0.33333333 0.62718400 1.0
Se Se4 1 0.66666667 0.33333333 0.87281600 1.0
Se Se5 1 0.33333333 0.66666667 0.12718400 1.0
| [
[
0,
0,
10.277384999999999
],
[
0,
0,
3.4257950000000013
],
[
1.737111001079054,
1.0029213338985137,
8.59441524512
],
[
6.855915094099401e-16,
2.005842667797028,
5.108764754880003
],
[
6.855915094099401e-16,
2.005842667797028,
1.74282524512... | [
[
3.4742220021581076,
0,
9.841669946145601e-16
],
[
-1.7371110010790534,
3.0087640016955413,
2.1273471564913623e-16
],
[
0,
0,
13.70318
]
] | [
73,
73,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.124983 | 0 | 0.008154 | 194 | 194 | [
"Ta",
"Se"
] |
mp-11991 | mp-11991 | Nd2CdNi2 | # generated using pymatgen
data_Nd2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51427500
_cell_length_b 7.51427500
_cell_length_c 3.83894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdNi2
_chemical_formula_sum 'Nd4 Cd2 Ni4'
_cell_volume 216.76339617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32270500 0.82270500 0.50000000 1
Nd Nd1 1 0.82270500 0.67729500 0.50000000 1
Nd Nd2 1 0.17729500 0.32270500 0.50000000 1
Nd Nd3 1 0.67729500 0.17729500 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.38346800 0.11653200 0.00000000 1
Ni Ni7 1 0.88346800 0.38346800 0.00000000 1
Ni Ni8 1 0.11653200 0.61653200 0.00000000 1
Ni Ni9 1 0.61653200 0.88346800 0.00000000 1
| # generated using pymatgen
data_Nd2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51427500
_cell_length_b 7.51427500
_cell_length_c 3.83894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdNi2
_chemical_formula_sum 'Nd4 Cd2 Ni4'
_cell_volume 216.76339617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82270500 0.32270500 0.50000000 1.0
Nd Nd1 1 0.67729500 0.82270500 0.50000000 1.0
Nd Nd2 1 0.32270500 0.17729500 0.50000000 1.0
Nd Nd3 1 0.17729500 0.67729500 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.11653200 0.38346800 0.00000000 1.0
Ni Ni7 1 0.38346800 0.88346800 0.00000000 1.0
Ni Ni8 1 0.61653200 0.11653200 0.00000000 1.0
Ni Ni9 1 0.88346800 0.61653200 0.00000000 1.0
| [
[
1.9194719999999998,
2.424894113875,
6.182031613875
],
[
1.9194719999999996,
6.182031613875,
5.089380886125
],
[
1.919472,
1.332243386125,
2.424894113875
],
[
1.9194719999999998,
5.089380886124999,
1.3322433861250005
],
[
0,
0,
0
],
[
... | [
[
3.838944,
0,
2.3506752408529684e-16
],
[
-4.601166413331489e-16,
7.514275,
4.601166413331489e-16
],
[
0,
0,
7.514275
]
] | [
60,
60,
60,
60,
48,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.356782 | 0 | 0 | 127 | 127 | [
"Cd",
"Nd",
"Ni"
] |
mp-1207025 | mp-1207025 | Tm2GaNi2 | # generated using pymatgen
data_Tm2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14991900
_cell_length_b 5.30195854
_cell_length_c 5.30195854
_cell_angle_alpha 60.62955220
_cell_angle_beta 66.96102112
_cell_angle_gamma 66.96102112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2GaNi2
_chemical_formula_sum 'Tm2 Ga1 Ni2'
_cell_volume 90.61584207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20372800 0.29627200 0.29627200 1
Tm Tm1 1 0.79627200 0.70372800 0.70372800 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.27259000 0.72741000 1
Ni Ni4 1 0.50000000 0.72741000 0.27259000 1
| # generated using pymatgen
data_Tm2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14991900
_cell_length_b 5.35233000
_cell_length_c 8.15927601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2GaNi2
_chemical_formula_sum 'Tm4 Ga2 Ni4'
_cell_volume 181.23168441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.79627200 1.0
Tm Tm1 1 0.00000000 0.50000000 0.20372800 1.0
Tm Tm2 1 0.50000000 0.00000000 0.29627200 1.0
Tm Tm3 1 0.50000000 0.00000000 0.70372800 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.27259000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.72741000 0.00000000 1.0
Ni Ni8 1 0.00000000 0.77259000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.22741000 0.50000000 1.0
| [
[
1.1184150239650834,
1.3259228107360372,
2.6721130847064862
],
[
3.849428171794244,
3.149433654728257,
6.854314939466885
],
[
0,
0,
0
],
[
2.2226441945911137,
1.219937418920912,
5.377582596674564
],
[
2.7451990011682135,
3.2554190465433823,
... | [
[
3.8189165729698726,
0,
1.624100955992897
],
[
1.1489266227894548,
4.475356465464294,
2.6003685281804745
],
[
0,
0,
5.30195854
]
] | [
69,
69,
31,
28,
28
] | [
1,
1,
1
] | -0.608589 | 0 | 0 | 71 | 71 | [
"Ga",
"Ni",
"Tm"
] |
mp-1112148 | mp-1112148 | Cs2NaMoI6 | # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51144998
_cell_length_b 8.51144998
_cell_length_c 8.51144998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs2 Na1 Mo1 I6'
_cell_volume 436.00920300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76522800 0.23477200 0.23477200 1
I I5 1 0.23477200 0.23477200 0.76522800 1
I I6 1 0.23477200 0.76522800 0.76522800 1
I I7 1 0.23477200 0.76522800 0.23477200 1
I I8 1 0.76522800 0.23477200 0.76522800 1
I I9 1 0.76522800 0.76522800 0.23477200 1
| # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03700800
_cell_length_b 12.03700800
_cell_length_c 12.03700800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs8 Na4 Mo4 I24'
_cell_volume 1744.03681077
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23477200 0.00000000 1.0
I I17 1 0.73477200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76522800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73477200 1.0
I I20 1 0.00000000 0.50000000 0.26522800 1.0
I I21 1 0.76522800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73477200 0.50000000 1.0
I I23 1 0.73477200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26522800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23477200 1.0
I I26 1 0.00000000 0.00000000 0.76522800 1.0
I I27 1 0.76522800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23477200 0.50000000 1.0
I I29 1 0.23477200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76522800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23477200 1.0
I I32 1 0.50000000 0.50000000 0.76522800 1.0
I I33 1 0.26522800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73477200 0.00000000 1.0
I I35 1 0.23477200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26522800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73477200 1.0
I I38 1 0.50000000 0.00000000 0.26522800 1.0
I I39 1 0.26522800 0.50000000 0.00000000 1.0
| [
[
2.457043968573518,
1.7373924518518415,
4.255724990000002
],
[
7.371131905720551,
5.21217735555552,
12.76717497
],
[
4.914087937147034,
3.47478490370368,
8.51144998
],
[
0,
0,
0
],
[
3.610734221753401,
5.3180054045827205,
6.253975124704561... | [
[
7.371131905720552,
0,
4.255724990000001
],
[
2.457043968573517,
6.94956980740736,
4.25572499
],
[
0,
0,
8.511449979999998
]
] | [
55,
55,
11,
42,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.157469 | 1.4011 | 0.071358 | 225 | 225 | [
"Cs",
"I",
"Mo",
"Na"
] |
mp-1227425 | mp-1227425 | BiBPbS4 | # generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBPbS4
_chemical_formula_sum 'Bi2 B2 Pb2 S8'
_cell_volume 347.85705118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.68486700 0.25038400 0.84997400 1
Bi Bi1 1 0.31513300 0.75038400 0.15002600 1
B B2 1 0.15911800 0.24979300 0.19611000 1
B B3 1 0.84088200 0.74979300 0.80389000 1
Pb Pb4 1 0.73352400 0.30960800 0.44434700 1
Pb Pb5 1 0.26647600 0.80960800 0.55565300 1
S S6 1 0.39397100 0.24318400 0.58250600 1
S S7 1 0.60602900 0.74318400 0.41749400 1
S S8 1 0.01175200 0.49253700 0.21067600 1
S S9 1 0.98824800 0.99253700 0.78932400 1
S S10 1 0.98569600 0.50677900 0.78574500 1
S S11 1 0.01430400 0.00677900 0.21425500 1
S S12 1 0.42981700 0.24851600 0.15343600 1
S S13 1 0.57018300 0.74851600 0.84656400 1
| # generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBPbS4
_chemical_formula_sum 'Bi2 B2 Pb2 S8'
_cell_volume 347.85705071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.31513300 0.74961600 0.15002600 1.0
Bi Bi1 1 0.68486700 0.24961600 0.84997400 1.0
B B2 1 0.84088200 0.75020700 0.80389000 1.0
B B3 1 0.15911800 0.25020700 0.19611000 1.0
Pb Pb4 1 0.26647600 0.69039200 0.55565300 1.0
Pb Pb5 1 0.73352400 0.19039200 0.44434700 1.0
S S6 1 0.60602900 0.75681600 0.41749400 1.0
S S7 1 0.39397100 0.25681600 0.58250600 1.0
S S8 1 0.98824800 0.50746300 0.78932400 1.0
S S9 1 0.01175200 0.00746300 0.21067600 1.0
S S10 1 0.01430400 0.49322100 0.21425500 1.0
S S11 1 0.98569600 0.99322100 0.78574500 1.0
S S12 1 0.57018300 0.75148400 0.84656400 1.0
S S13 1 0.42981700 0.25148400 0.15343600 1.0
| [
[
4.005835970938491,
1.583002512816,
6.720275617750325
],
[
1.843235412174567,
4.744152012816,
0.8244856381214939
],
[
0.9306925403381835,
1.579266034107,
1.5484812212007721
],
[
4.9183788427748745,
4.740415534107,
5.996280034671047
],
[
4.29043423... | [
[
5.849071383113058,
0,
-1.8619726241281822
],
[
-3.871291616801256e-16,
6.322299,
3.871291616801256e-16
],
[
0,
0,
9.40673388
]
] | [
83,
83,
5,
5,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.718782 | 2.0872 | 0.004932 | 4 | 4 | [
"B",
"Bi",
"Pb",
"S"
] |
mp-1222274 | mp-1222274 | LiSmS2 | # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00039800
_cell_length_b 4.00039800
_cell_length_c 5.44131300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmS2
_chemical_formula_sum 'Li1 Sm1 S2'
_cell_volume 87.07833400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00039800
_cell_length_b 4.00039800
_cell_length_c 5.44131300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmS2
_chemical_formula_sum 'Li1 Sm1 S2'
_cell_volume 87.07833400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.000199,
2.000199,
2.7206565000000005
],
[
0,
0,
2.7206565
],
[
2.000199,
2.000199,
2.4495373030077367e-16
]
] | [
[
4.000398,
0,
2.4495373030077367e-16
],
[
-2.4495373030077367e-16,
4.000398,
2.4495373030077367e-16
],
[
0,
0,
5.441313
]
] | [
3,
62,
16,
16
] | [
1,
1,
1
] | -1.98613 | 0.2829 | 0.067774 | 123 | 123 | [
"Li",
"S",
"Sm"
] |
mp-7572 | mp-7572 | MgSO4 | # generated using pymatgen
data_MgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78044024
_cell_length_b 4.78044024
_cell_length_c 6.61218400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.82325610
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg2 S2 O8'
_cell_volume 138.23081789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.34840900 0.65159100 0.25000000 1
S S3 1 0.65159100 0.34840900 0.75000000 1
O O4 1 0.22424400 0.30638900 0.25000000 1
O O5 1 0.77575600 0.69361100 0.75000000 1
O O6 1 0.30638900 0.22424400 0.75000000 1
O O7 1 0.69361100 0.77575600 0.25000000 1
O O8 1 0.24742000 0.75258000 0.43475700 1
O O9 1 0.75258000 0.24742000 0.93475700 1
O O10 1 0.75258000 0.24742000 0.56524300 1
O O11 1 0.24742000 0.75258000 0.06524300 1
| # generated using pymatgen
data_MgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21959000
_cell_length_b 8.01038799
_cell_length_c 6.61218400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg4 S4 O16'
_cell_volume 276.46163539
_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 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.50000000 0.15159100 0.25000000 1.0
S S5 1 0.50000000 0.84840900 0.75000000 1.0
S S6 1 0.00000000 0.65159100 0.25000000 1.0
S S7 1 0.00000000 0.34840900 0.75000000 1.0
O O8 1 0.26531650 0.04107250 0.25000000 1.0
O O9 1 0.73468350 0.95892750 0.75000000 1.0
O O10 1 0.26531650 0.95892750 0.75000000 1.0
O O11 1 0.73468350 0.04107250 0.25000000 1.0
O O12 1 0.50000000 0.25258000 0.43475700 1.0
O O13 1 0.50000000 0.74742000 0.93475700 1.0
O O14 1 0.50000000 0.74742000 0.56524300 1.0
O O15 1 0.50000000 0.25258000 0.06524300 1.0
O O16 1 0.76531650 0.54107250 0.25000000 1.0
O O17 1 0.23468350 0.45892750 0.75000000 1.0
O O18 1 0.76531650 0.45892750 0.75000000 1.0
O O19 1 0.23468350 0.54107250 0.25000000 1.0
O O20 1 0.00000000 0.75258000 0.43475700 1.0
O O21 1 0.00000000 0.24742000 0.93475700 1.0
O O22 1 0.00000000 0.24742000 0.56524300 1.0
O O23 1 0.00000000 0.75258000 0.06524300 1.0
| [
[
0,
0,
3.306092
],
[
0,
0,
0
],
[
2.442149119614825,
1.5236366763913483,
4.959138
],
[
0.4073917555380703,
2.849489954640996,
1.6530460000000002
],
[
1.031681707522586,
0.9806474082492169,
4.959138
],
[
1.817859167630309,
3.392... | [
[
4.78044024,
0,
2.9271754192156025e-16
],
[
-1.930899364847105,
4.373126631032345,
2.9271754192156025e-16
],
[
0,
0,
6.612184
]
] | [
12,
12,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.491198 | 5.7425 | 0 | 63 | 63 | [
"Mg",
"S",
"O"
] |
mp-6192 | mp-6192 | Ba2DySbO6 | # generated using pymatgen
data_Ba2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02709395
_cell_length_b 6.02709395
_cell_length_c 6.02709395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DySbO6
_chemical_formula_sum 'Ba2 Dy1 Sb1 O6'
_cell_volume 154.81351993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73686500 0.73686500 0.26313500 1
O O5 1 0.73686500 0.26313500 0.73686500 1
O O6 1 0.26313500 0.73686500 0.26313500 1
O O7 1 0.73686500 0.26313500 0.26313500 1
O O8 1 0.26313500 0.26313500 0.73686500 1
O O9 1 0.26313500 0.73686500 0.73686500 1
| # generated using pymatgen
data_Ba2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52359801
_cell_length_b 8.52359801
_cell_length_c 8.52359801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DySbO6
_chemical_formula_sum 'Ba8 Dy4 Sb4 O24'
_cell_volume 619.25408098
_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
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.73686500 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.23686500 1.0
O O18 1 0.00000000 0.50000000 0.76313500 1.0
O O19 1 0.00000000 0.26313500 0.00000000 1.0
O O20 1 0.76313500 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.73686500 0.00000000 1.0
O O22 1 0.73686500 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.73686500 1.0
O O24 1 0.00000000 0.00000000 0.26313500 1.0
O O25 1 0.00000000 0.76313500 0.50000000 1.0
O O26 1 0.76313500 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.23686500 0.50000000 1.0
O O28 1 0.23686500 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.73686500 1.0
O O30 1 0.50000000 0.50000000 0.26313500 1.0
O O31 1 0.50000000 0.26313500 0.50000000 1.0
O O32 1 0.26313500 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.73686500 0.50000000 1.0
O O34 1 0.23686500 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.23686500 1.0
O O36 1 0.50000000 0.00000000 0.76313500 1.0
O O37 1 0.50000000 0.76313500 0.00000000 1.0
O O38 1 0.26313500 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.23686500 0.00000000 1.0
| [
[
5.219616471695497,
3.6908262023288874,
9.040640925
],
[
1.7398721572318327,
1.2302754007762962,
3.0135469750000006
],
[
0,
0,
0
],
[
3.479744314463665,
2.4605508015525914,
6.027093949999999
],
[
5.128203588554537,
3.626187532772101,
6.027... | [
[
5.219616471695499,
0,
3.0135469749999997
],
[
1.7398721572318312,
4.921101603105183,
3.0135469750000006
],
[
0,
0,
6.027093949999999
]
] | [
56,
56,
66,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.093418 | 3.4686 | 0 | 225 | 225 | [
"Ba",
"Dy",
"O",
"Sb"
] |
mp-1078497 | mp-1078497 | YbGa2Ni | # generated using pymatgen
data_YbGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19582918
_cell_length_b 5.19582918
_cell_length_c 6.95542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.59433398
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ni
_chemical_formula_sum 'Yb2 Ga4 Ni2'
_cell_volume 135.99286656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56703000 0.43297000 0.25000000 1
Yb Yb1 1 0.43297000 0.56703000 0.75000000 1
Ga Ga2 1 0.85268000 0.14732000 0.44594600 1
Ga Ga3 1 0.14732000 0.85268000 0.55405400 1
Ga Ga4 1 0.85268000 0.14732000 0.05405400 1
Ga Ga5 1 0.14732000 0.85268000 0.94594600 1
Ni Ni6 1 0.28802900 0.71197100 0.25000000 1
Ni Ni7 1 0.71197100 0.28802900 0.75000000 1
| # generated using pymatgen
data_YbGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09418200
_cell_length_b 9.55113801
_cell_length_c 6.95542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ni
_chemical_formula_sum 'Yb4 Ga8 Ni4'
_cell_volume 271.98573346
_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 0.00000000 0.43297000 0.75000000 1.0
Yb Yb1 1 0.50000000 0.06703000 0.25000000 1.0
Yb Yb2 1 0.50000000 0.93297000 0.75000000 1.0
Yb Yb3 1 0.00000000 0.56703000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.14732000 0.94594600 1.0
Ga Ga5 1 0.50000000 0.35268000 0.05405400 1.0
Ga Ga6 1 0.00000000 0.14732000 0.55405400 1.0
Ga Ga7 1 0.50000000 0.35268000 0.44594600 1.0
Ga Ga8 1 0.50000000 0.64732000 0.94594600 1.0
Ga Ga9 1 0.00000000 0.85268000 0.05405400 1.0
Ga Ga10 1 0.50000000 0.64732000 0.55405400 1.0
Ga Ga11 1 0.00000000 0.85268000 0.44594600 1.0
Ni Ni12 1 0.50000000 0.21197100 0.75000000 1.0
Ni Ni13 1 0.00000000 0.28802900 0.25000000 1.0
Ni Ni14 1 0.00000000 0.71197100 0.75000000 1.0
Ni Ni15 1 0.50000000 0.78802900 0.25000000 1.0
| [
[
-9.46612644360544e-16,
4.135356222261871,
5.216571000000001
],
[
2.0470910012713954,
0.6402127805118444,
1.7388570000000008
],
[
-7.24086934641311e-16,
1.4070736509772477,
3.853682705112001
],
[
2.047091001271395,
3.3684953517964678,
3.101745294888001
... | [
[
4.094182002542792,
0,
1.1597873694728243e-15
],
[
-2.0470910012713968,
4.775569002773715,
3.181527787101708e-16
],
[
0,
0,
6.955428
]
] | [
70,
70,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.598585 | 0 | 0 | 63 | 63 | [
"Ga",
"Ni",
"Yb"
] |
mp-1184084 | mp-1184084 | Er2AlZn | # generated using pymatgen
data_Er2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03760690
_cell_length_b 5.03760690
_cell_length_c 5.03760690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlZn
_chemical_formula_sum 'Er2 Al1 Zn1'
_cell_volume 90.39779301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Er2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12425200
_cell_length_b 7.12425200
_cell_length_c 7.12425200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlZn
_chemical_formula_sum 'Er8 Al4 Zn4'
_cell_volume 361.59117200
_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.362695549679774,
3.084891607430941,
7.556410350000001
],
[
1.4542318498932576,
1.028297202476979,
2.51880345
],
[
2.908463699786516,
2.0565944049539606,
5.0376069
],
[
0,
0,
0
]
] | [
[
4.362695549679774,
0,
2.5188034500000005
],
[
1.4542318498932583,
4.113188809907921,
2.5188034500000005
],
[
0,
0,
5.0376069
]
] | [
68,
68,
13,
30
] | [
1,
1,
1
] | -0.381519 | 0 | 0.001545 | 225 | 225 | [
"Al",
"Er",
"Zn"
] |
mp-1205957 | mp-1205957 | Hf6NiBi2 | # generated using pymatgen
data_Hf6NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67053200
_cell_length_b 7.82420363
_cell_length_c 7.82420363
_cell_angle_alpha 119.99999686
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6NiBi2
_chemical_formula_sum 'Hf6 Ni1 Bi2'
_cell_volume 194.59870660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.76543500 0.76543500 1
Hf Hf1 1 0.50000000 0.00000000 0.23456500 1
Hf Hf2 1 0.50000000 0.23456500 0.00000000 1
Hf Hf3 1 0.00000000 0.38643300 0.38643300 1
Hf Hf4 1 0.00000000 0.00000000 0.61356700 1
Hf Hf5 1 0.00000000 0.61356700 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.66666700 0.33333300 1
Bi Bi8 1 0.50000000 0.33333300 0.66666700 1
| # generated using pymatgen
data_Hf6NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82420363
_cell_length_b 7.82420363
_cell_length_c 3.67053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6NiBi2
_chemical_formula_sum 'Hf6 Ni1 Bi2'
_cell_volume 194.59870050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76543500 0.76543500 0.50000000 1.0
Hf Hf1 1 0.00000000 0.23456500 0.50000000 1.0
Hf Hf2 1 0.23456500 0.00000000 0.50000000 1.0
Hf Hf3 1 0.38643300 0.38643300 0.00000000 1.0
Hf Hf4 1 0.00000000 0.61356700 0.00000000 1.0
Hf Hf5 1 0.61356700 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.66666667 0.33333333 0.50000000 1.0
Bi Bi8 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
1.8352659999999998,
5.186556423909593,
-2.99445993700513
],
[
1.835266,
1.5894028984490567,
0.917642075130891
],
[
1.8352659999999996,
6.775959322358649,
2.076817119183861
],
[
-1.6033408317567114e-16,
2.6184542888170204,
6.31243824582407
],
[
-2... | [
[
3.670532,
0,
2.247552632483966e-16
],
[
-4.149078447639594e-16,
6.775959322358649,
-3.912102186345189
],
[
0,
0,
7.82420363
]
] | [
72,
72,
72,
72,
72,
72,
28,
83,
83
] | [
1,
1,
1
] | -0.255595 | 0 | 0 | 189 | 189 | [
"Bi",
"Hf",
"Ni"
] |
mp-36884 | mp-36884 | Mn2SnO4 | # generated using pymatgen
data_Mn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31118361
_cell_length_b 6.38557672
_cell_length_c 6.38559383
_cell_angle_alpha 89.52401020
_cell_angle_beta 119.61548412
_cell_angle_gamma 60.38456680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SnO4
_chemical_formula_sum 'Mn4 Sn2 O8'
_cell_volume 183.32007521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00001000 0.01572000 0.01573800 1
Mn Mn1 1 0.49998400 0.23428000 0.23425100 1
Mn Mn2 1 0.74996800 0.62501800 0.62499600 1
Mn Mn3 1 0.25004300 0.62498800 0.62500800 1
Sn Sn4 1 0.75000200 0.62499800 0.12500500 1
Sn Sn5 1 0.24999800 0.12500200 0.62500200 1
O O6 1 0.77387600 0.37585600 0.37585600 1
O O7 1 0.22612200 0.37585700 0.37585600 1
O O8 1 0.27387900 0.87414200 0.87414600 1
O O9 1 0.72612200 0.87414300 0.87414500 1
O O10 1 0.76475000 0.83797600 0.36747800 1
O O11 1 0.23524800 0.36747700 0.83797700 1
O O12 1 0.26474600 0.88252500 0.41201900 1
O O13 1 0.73525300 0.41201900 0.88252300 1
| # generated using pymatgen
data_Mn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31118361
_cell_length_b 6.40644353
_cell_length_c 9.06801446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SnO4
_chemical_formula_sum 'Mn8 Sn4 O16'
_cell_volume 366.64014988
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.25000000 0.64072600 1.0
Mn Mn1 1 0.00000000 0.25000000 0.85927400 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.75000000 0.14072600 1.0
Mn Mn5 1 0.50000000 0.75000000 0.35927400 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.27387800 0.25000000 0.00085300 1.0
O O13 1 0.72612200 0.25000000 0.00085300 1.0
O O14 1 0.77387800 0.25000000 0.49914700 1.0
O O15 1 0.22612200 0.25000000 0.49914700 1.0
O O16 1 0.50000000 0.48525100 0.22772400 1.0
O O17 1 0.50000000 0.01474900 0.22772400 1.0
O O18 1 0.00000000 0.48525100 0.27227600 1.0
O O19 1 0.00000000 0.01474900 0.27227600 1.0
O O20 1 0.77387800 0.75000000 0.50085300 1.0
O O21 1 0.22612200 0.75000000 0.50085300 1.0
O O22 1 0.27387800 0.75000000 0.99914700 1.0
O O23 1 0.72612200 0.75000000 0.99914700 1.0
O O24 1 0.00000000 0.98525100 0.72772400 1.0
O O25 1 0.00000000 0.51474900 0.72772400 1.0
O O26 1 0.50000000 0.98525100 0.77227600 1.0
O O27 1 0.50000000 0.51474900 0.77227600 1.0
| [
[
-3.602353203354353,
5.150106642240605,
0.04822956026676316
],
[
-0.0591953247684429,
4.006522186874138,
-0.10417874718446829
],
[
-0.0006741934345294878,
1.9620405666280596,
3.19132163833267
],
[
2.7423934800841403,
1.9621975374079872,
1.6320947076334134... | [
[
5.486717066236659,
0,
-3.11880977204446
],
[
-3.6599312158033106,
5.232359330922709,
-0.05307599761505533
],
[
0,
0,
6.38557336875627
]
] | [
25,
25,
25,
25,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.070505 | 0.5098 | 0 | 74 | 74 | [
"Mn",
"Sn",
"O"
] |
mp-1184620 | mp-1184620 | Hf2CoCu | # generated using pymatgen
data_Hf2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50884801
_cell_length_b 4.50884801
_cell_length_c 4.50884801
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoCu
_chemical_formula_sum 'Hf2 Co1 Cu1'
_cell_volume 64.81593469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37647401
_cell_length_b 6.37647401
_cell_length_c 6.37647401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoCu
_chemical_formula_sum 'Hf8 Co4 Cu4'
_cell_volume 259.26373956
_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 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.9047769184629146,
2.7610942380658363,
6.763272015
],
[
1.3015923061543049,
0.9203647460219458,
2.254424005
],
[
2.60318461230861,
1.8407294920438908,
4.50884801
],
[
0,
0,
0
]
] | [
[
3.9047769184629133,
0,
2.2544240049999997
],
[
1.3015923061543055,
3.6814589840877816,
2.2544240049999997
],
[
0,
0,
4.50884801
]
] | [
72,
72,
27,
29
] | [
1,
1,
1
] | -0.248589 | 0 | 0.036289 | 225 | 225 | [
"Co",
"Cu",
"Hf"
] |
mp-1079747 | mp-1079747 | Sr2Ti2As2OF2 | # generated using pymatgen
data_Sr2Ti2As2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27223323
_cell_length_b 10.27223323
_cell_length_c 10.27223323
_cell_angle_alpha 157.20603477
_cell_angle_beta 157.20603477
_cell_angle_gamma 32.45556111
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ti2As2OF2
_chemical_formula_sum 'Sr2 Ti2 As2 O1 F2'
_cell_volume 162.55354731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32329700 0.32329700 0.00000000 1
Sr Sr1 1 0.67670300 0.67670300 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
As As4 1 0.90850500 0.90850500 0.00000000 1
As As5 1 0.09149500 0.09149500 0.00000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.25000000 0.75000000 0.50000000 1
F F8 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Sr2Ti2As2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05970400
_cell_length_b 4.05970400
_cell_length_c 19.72594000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ti2As2OF2
_chemical_formula_sum 'Sr4 Ti4 As4 O2 F4'
_cell_volume 325.10709471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.67670300 1.0
Sr Sr1 1 0.50000000 0.50000000 0.82329700 1.0
Sr Sr2 1 0.50000000 0.50000000 0.17670300 1.0
Sr Sr3 1 0.00000000 0.00000000 0.32329700 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
As As8 1 0.50000000 0.50000000 0.59149500 1.0
As As9 1 0.00000000 0.00000000 0.90850500 1.0
As As10 1 0.00000000 0.00000000 0.09149500 1.0
As As11 1 0.50000000 0.50000000 0.40850500 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
F F14 1 0.00000000 0.50000000 0.75000000 1.0
F F15 1 0.50000000 0.00000000 0.75000000 1.0
F F16 1 0.50000000 0.00000000 0.25000000 1.0
F F17 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
1.2343288576598137,
1.2855472443891176,
6.123253272131873
],
[
2.583612099601818,
2.690818896927126,
2.544538527892757
],
[
1.9898265310219199,
3.62696402747466e-17,
-0.40111035755685864
],
[
3.8987970096527356,
1.9881830706581218,
-1.2033310725445452
... | [
[
3.9796530620438397,
0,
-0.8022207151137175
],
[
-0.16171210478220843,
3.9763661413162437,
-0.8022207148616552
],
[
0,
0,
10.272233230000001
]
] | [
38,
38,
22,
22,
33,
33,
8,
9,
9
] | [
1,
1,
1
] | -2.549759 | 0 | 0 | 139 | 139 | [
"As",
"F",
"O",
"Sr",
"Ti"
] |
mp-1224446 | mp-1224446 | Hf3TaFe8 | # generated using pymatgen
data_Hf3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92642508
_cell_length_b 4.92642508
_cell_length_c 7.99647100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3TaFe8
_chemical_formula_sum 'Hf3 Ta1 Fe8'
_cell_volume 168.07101275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.43970000 1
Hf Hf1 1 0.33333300 0.66666700 0.06261000 1
Hf Hf2 1 0.66666700 0.33333300 0.93518900 1
Ta Ta3 1 0.66666700 0.33333300 0.56264900 1
Fe Fe4 1 0.00000000 0.00000000 0.50081100 1
Fe Fe5 1 0.00000000 0.00000000 0.99971500 1
Fe Fe6 1 0.16779600 0.33559200 0.74760900 1
Fe Fe7 1 0.16779600 0.83220400 0.74760900 1
Fe Fe8 1 0.66440800 0.83220400 0.74760900 1
Fe Fe9 1 0.83157900 0.66315800 0.25216800 1
Fe Fe10 1 0.83157900 0.16842100 0.25216800 1
Fe Fe11 1 0.33684200 0.16842100 0.25216800 1
| # generated using pymatgen
data_Hf3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92642508
_cell_length_b 4.92642508
_cell_length_c 7.99647100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3TaFe8
_chemical_formula_sum 'Hf3 Ta1 Fe8'
_cell_volume 168.07099196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.43970000 1.0
Hf Hf1 1 0.33333333 0.66666667 0.06261000 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93518900 1.0
Ta Ta3 1 0.66666667 0.33333333 0.56264900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50081100 1.0
Fe Fe5 1 0.00000000 0.00000000 0.99971500 1.0
Fe Fe6 1 0.16779600 0.33559200 0.74760900 1.0
Fe Fe7 1 0.16779600 0.83220400 0.74760900 1.0
Fe Fe8 1 0.66440800 0.83220400 0.74760900 1.0
Fe Fe9 1 0.83157900 0.66315800 0.25216800 1.0
Fe Fe10 1 0.83157900 0.16842100 0.25216800 1.0
Fe Fe11 1 0.33684200 0.16842100 0.25216800 1.0
| [
[
2.463213001669897,
1.4221363341918374,
4.480422701300001
],
[
2.463213001669897,
1.4221363341918374,
7.49581195069
],
[
8.538937703828152e-16,
2.844272668383675,
0.5182592819809994
],
[
8.538937703828152e-16,
2.844272668383675,
3.4972645883210007
],
... | [
[
4.9264260033397935,
0,
1.3955429074153038e-15
],
[
-2.4632130016698963,
4.266409002575513,
3.0165653527306217e-16
],
[
0,
0,
7.996471
]
] | [
72,
72,
72,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.288752 | 0 | 0.019501 | 156 | 156 | [
"Fe",
"Hf",
"Ta"
] |
mp-862689 | mp-862689 | Cs3Rb | # generated using pymatgen
data_Cs3Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74756001
_cell_length_b 10.74756001
_cell_length_c 8.71480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Rb
_chemical_formula_sum 'Cs6 Rb2'
_cell_volume 871.78263136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16784900 0.33569900 0.25000000 1
Cs Cs1 1 0.66430100 0.83215100 0.25000000 1
Cs Cs2 1 0.16784900 0.83215100 0.25000000 1
Cs Cs3 1 0.83215100 0.66430100 0.75000000 1
Cs Cs4 1 0.33569900 0.16784900 0.75000000 1
Cs Cs5 1 0.83215100 0.16784900 0.75000000 1
Rb Rb6 1 0.33333300 0.66666700 0.75000000 1
Rb Rb7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Cs3Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74756001
_cell_length_b 10.74756001
_cell_length_c 8.71480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Rb
_chemical_formula_sum 'Cs6 Rb2'
_cell_volume 871.78263192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16784950 0.33569900 0.25000000 1.0
Cs Cs1 1 0.66430100 0.83215050 0.25000000 1.0
Cs Cs2 1 0.16784950 0.83215050 0.25000000 1.0
Cs Cs3 1 0.83215050 0.66430100 0.75000000 1.0
Cs Cs4 1 0.33569900 0.16784950 0.75000000 1.0
Cs Cs5 1 0.83215050 0.16784950 0.75000000 1.0
Rb Rb6 1 0.33333333 0.66666667 0.75000000 1.0
Rb Rb7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
6.536106000000003,
7.745378569778383,
-2.667818449151309
],
[
6.536106000000001,
3.124572151563879,
0.000005377052049970939
],
[
6.536106000000003,
7.745378569778384,
2.66782921293321
],
[
2.1787020000000004,
1.562281421951945,
8.041598463898273
],
[... | [
[
8.714808,
0,
5.336280861191873e-16
],
[
3.56350157045934e-15,
9.307659991730327,
-5.373779995253037
],
[
0,
0,
10.74756001
]
] | [
55,
55,
55,
55,
55,
55,
37,
37
] | [
1,
1,
1
] | 0.056473 | 0 | 0.056473 | 194 | 194 | [
"Cs",
"Rb"
] |
mp-979986 | mp-979986 | BaCaYb2 | # generated using pymatgen
data_BaCaYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35301643
_cell_length_b 6.35301643
_cell_length_c 6.35301643
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaYb2
_chemical_formula_sum 'Ba1 Ca1 Yb2'
_cell_volume 181.31132766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_BaCaYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98452200
_cell_length_b 8.98452200
_cell_length_c 8.98452200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaYb2
_chemical_formula_sum 'Ba4 Ca4 Yb8'
_cell_volume 725.24530998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb8 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb9 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb10 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb11 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb12 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb13 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb14 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.667915746026614,
2.593608096836334,
6.35301643
],
[
0,
0,
0
],
[
5.501873619039922,
3.8904121452545004,
9.529524645000002
],
[
1.833957873013308,
1.2968040484181675,
3.176508215000001
]
] | [
[
5.501873619039923,
0,
3.176508215000001
],
[
1.8339578730133077,
5.1872161936726675,
3.1765082150000006
],
[
0,
0,
6.35301643
]
] | [
56,
20,
70,
70
] | [
1,
1,
1
] | 0.037635 | 0 | 0.037635 | 225 | 225 | [
"Ba",
"Ca",
"Yb"
] |
mp-11107 | mp-11107 | Ac2O3 | # generated using pymatgen
data_Ac2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10056572
_cell_length_b 4.10056572
_cell_length_c 6.37845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2O3
_chemical_formula_sum 'Ac2 O3'
_cell_volume 92.88238534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.66666700 0.33333300 0.75336000 1
Ac Ac1 1 0.33333300 0.66666700 0.24664000 1
O O2 1 0.66666700 0.33333300 0.35627300 1
O O3 1 0.33333300 0.66666700 0.64372700 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ac2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10056572
_cell_length_b 4.10056572
_cell_length_c 6.37845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2O3
_chemical_formula_sum 'Ac2 O3'
_cell_volume 92.88238118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.66666667 0.33333333 0.75336000 1.0
Ac Ac1 1 0.33333333 0.66666667 0.24664000 1.0
O O2 1 0.66666667 0.33333333 0.35627300 1.0
O O3 1 0.33333333 0.66666667 0.64372700 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
7.364269933859366e-16,
2.3674626679990673,
1.5731809080000003
],
[
2.050283001004564,
1.1837313339995337,
4.805269092000001
],
[
7.364269933859366e-16,
2.3674626679990673,
4.105980483150001
],
[
2.050283001004564,
1.1837313339995337,
2.2724695168500006
... | [
[
4.100566002009128,
0,
1.1615958093377788e-15
],
[
-2.0502830010045634,
3.5511940019986006,
2.5108723418456805e-16
],
[
0,
0,
6.37845
]
] | [
89,
89,
8,
8,
8
] | [
1,
1,
1
] | -3.737668 | 3.5619 | 0 | 164 | 164 | [
"Ac",
"O"
] |
mp-1111589 | mp-1111589 | K2TlAsBr6 | # generated using pymatgen
data_K2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15159910
_cell_length_b 8.15159910
_cell_length_c 8.15159910
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAsBr6
_chemical_formula_sum 'K2 Tl1 As1 Br6'
_cell_volume 383.01293403
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76865400 0.23134600 0.23134600 1
Br Br5 1 0.23134600 0.23134600 0.76865400 1
Br Br6 1 0.23134600 0.76865400 0.76865400 1
Br Br7 1 0.23134600 0.76865400 0.23134600 1
Br Br8 1 0.76865400 0.23134600 0.76865400 1
Br Br9 1 0.76865400 0.76865400 0.23134600 1
| # generated using pymatgen
data_K2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52810200
_cell_length_b 11.52810200
_cell_length_c 11.52810200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAsBr6
_chemical_formula_sum 'K8 Tl4 As4 Br24'
_cell_volume 1532.05173701
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 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
Br Br16 1 0.00000000 0.23134600 0.00000000 1.0
Br Br17 1 0.73134600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76865400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73134600 1.0
Br Br20 1 0.00000000 0.50000000 0.26865400 1.0
Br Br21 1 0.76865400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73134600 0.50000000 1.0
Br Br23 1 0.73134600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26865400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23134600 1.0
Br Br26 1 0.00000000 0.00000000 0.76865400 1.0
Br Br27 1 0.76865400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23134600 0.50000000 1.0
Br Br29 1 0.23134600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76865400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23134600 1.0
Br Br32 1 0.50000000 0.50000000 0.76865400 1.0
Br Br33 1 0.26865400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73134600 0.00000000 1.0
Br Br35 1 0.23134600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26865400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73134600 1.0
Br Br38 1 0.50000000 0.00000000 0.26865400 1.0
Br Br39 1 0.26865400 0.50000000 0.00000000 1.0
| [
[
2.3531639673554565,
1.663938198560883,
4.075799550000001
],
[
7.059491902066368,
4.991814595682646,
12.227398650000001
],
[
4.706327934710912,
3.3278763971217633,
8.151599099999999
],
[
0,
0,
0
],
[
3.4419541097390858,
5.115971008306466,
... | [
[
7.059491902066369,
0,
4.07579955
],
[
2.353163967355456,
6.655752794243529,
4.075799550000001
],
[
0,
0,
8.1515991
]
] | [
19,
19,
81,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.334856 | 1.5944 | 0.051997 | 225 | 225 | [
"As",
"Br",
"K",
"Tl"
] |
mp-460 | mp-460 | PrZn | # generated using pymatgen
data_PrZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71508400
_cell_length_b 3.71508400
_cell_length_c 3.71508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn
_chemical_formula_sum 'Pr1 Zn1'
_cell_volume 51.27502886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PrZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71508400
_cell_length_b 3.71508400
_cell_length_c 3.71508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn
_chemical_formula_sum 'Pr1 Zn1'
_cell_volume 51.27502886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8575419999999998,
1.857542,
1.8575420000000002
]
] | [
[
3.715084,
0,
2.274832864581773e-16
],
[
-2.274832864581773e-16,
3.715084,
2.274832864581773e-16
],
[
0,
0,
3.715084
]
] | [
59,
30
] | [
1,
1,
1
] | -0.306233 | 0 | 0 | 221 | 221 | [
"Pr",
"Zn"
] |
mp-1225944 | mp-1225944 | CsSbWO6 | # generated using pymatgen
data_CsSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40960801
_cell_length_b 7.40960801
_cell_length_c 7.40960801
_cell_angle_alpha 120.72693071
_cell_angle_beta 119.69423594
_cell_angle_gamma 89.63798581
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbWO6
_chemical_formula_sum 'Cs2 Sb2 W2 O12'
_cell_volume 286.70305437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61717700 0.88205700 0.23512000 1
Cs Cs1 1 0.35306300 0.11794300 0.73512000 1
Sb Sb2 1 0.99890000 0.50000000 0.49890000 1
Sb Sb3 1 0.99890000 0.00000000 0.99890000 1
W W4 1 0.99799700 0.49976700 0.99823000 1
W W5 1 0.49846300 0.50023300 0.49823000 1
O O6 1 0.07448000 0.82343800 0.75104200 1
O O7 1 0.69101000 0.44180200 0.74920900 1
O O8 1 0.68020500 0.81082600 0.74618100 1
O O9 1 0.06398600 0.43562900 0.75358400 1
O O10 1 0.06398600 0.81040200 0.12835700 1
O O11 1 0.68020500 0.43402400 0.36937900 1
O O12 1 0.92760400 0.17656200 0.25104200 1
O O13 1 0.30740700 0.55819800 0.24920900 1
O O14 1 0.31795400 0.18959800 0.25358400 1
O O15 1 0.93535500 0.56597600 0.24618100 1
O O16 1 0.93535500 0.18917400 0.86937900 1
O O17 1 0.31795400 0.56437100 0.62835700 1
| # generated using pymatgen
data_CsSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32804600
_cell_length_b 7.44382600
_cell_length_c 10.51182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbWO6
_chemical_formula_sum 'Cs4 Sb4 W4 O24'
_cell_volume 573.40610888
_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 0.25000000 0.51488000 0.86794300 1.0
Cs Cs1 1 0.75000000 0.51488000 0.13205700 1.0
Cs Cs2 1 0.75000000 0.01488000 0.36794300 1.0
Cs Cs3 1 0.25000000 0.01488000 0.63205700 1.0
Sb Sb4 1 0.50000000 0.00110000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00110000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50110000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50110000 0.50000000 1.0
W W8 1 0.75000000 0.25177000 0.75023300 1.0
W W9 1 0.25000000 0.25177000 0.24976700 1.0
W W10 1 0.25000000 0.75177000 0.25023300 1.0
W W11 1 0.75000000 0.75177000 0.74976700 1.0
O O12 1 0.75000000 0.49895800 0.42656200 1.0
O O13 1 0.75000000 0.50079150 0.80819850 1.0
O O14 1 0.06159900 0.19222000 0.12757500 1.0
O O15 1 0.43738650 0.80902950 0.12698450 1.0
O O16 1 0.06261350 0.80902950 0.12698450 1.0
O O17 1 0.43840100 0.19222000 0.12757500 1.0
O O18 1 0.25000000 0.49895800 0.57343800 1.0
O O19 1 0.25000000 0.50079150 0.19180150 1.0
O O20 1 0.93738650 0.80902950 0.87301550 1.0
O O21 1 0.56159900 0.19222000 0.87242500 1.0
O O22 1 0.93840100 0.19222000 0.87242500 1.0
O O23 1 0.56261350 0.80902950 0.87301550 1.0
O O24 1 0.25000000 0.99895800 0.92656200 1.0
O O25 1 0.25000000 0.00079150 0.30819850 1.0
O O26 1 0.56159900 0.69222000 0.62757500 1.0
O O27 1 0.93738650 0.30902950 0.62698450 1.0
O O28 1 0.56261350 0.30902950 0.62698450 1.0
O O29 1 0.93840100 0.69222000 0.62757500 1.0
O O30 1 0.75000000 0.99895800 0.07343800 1.0
O O31 1 0.75000000 0.00079150 0.69180150 1.0
O O32 1 0.43738650 0.30902950 0.37301550 1.0
O O33 1 0.06159900 0.69222000 0.37242500 1.0
O O34 1 0.43840100 0.69222000 0.37242500 1.0
O O35 1 0.06261350 0.30902950 0.37301550 1.0
| [
[
3.184526570535025,
2.1448231418048023,
5.516945054650115
],
[
5.248815477139006,
3.7492898213340466,
9.298136502438977
],
[
5.309614568978362,
6.06821965583711,
5.486465463787382
],
[
8.494309313826374,
6.068219655837109,
7.298310912107585
],
[
7... | [
[
6.369389489696023,
0,
3.6236908966404053
],
[
2.127259809921264,
6.074902048090009,
3.6705070043608057
],
[
0,
0,
7.409608010155434
]
] | [
55,
55,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.174063 | 2.6061 | 0.000677 | 46 | 46 | [
"Cs",
"O",
"Sb",
"W"
] |
mp-765508 | mp-765508 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11616422
_cell_length_b 5.58076798
_cell_length_c 5.09574606
_cell_angle_alpha 91.86019435
_cell_angle_beta 61.54609866
_cell_angle_gamma 63.40992116
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V3 O4 F2'
_cell_volume 108.65862529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31403900 0.06160500 0.34689500 1
V V1 1 0.73223400 0.43476900 0.13670600 1
V V2 1 0.68264500 0.98931200 0.64521300 1
O O3 1 0.53552400 0.21407200 0.06849400 1
O O4 1 0.18134200 0.24304300 0.75077200 1
O O5 1 0.88120700 0.20029300 0.39930900 1
O O6 1 0.72076300 0.76651400 0.31114400 1
F F7 1 0.18637500 0.74006700 0.51936400 1
F F8 1 0.53410700 0.75454400 0.92910800 1
| # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09574606
_cell_length_b 5.11616422
_cell_length_c 5.57113565
_cell_angle_alpha 91.95763273
_cell_angle_beta 116.39842254
_cell_angle_gamma 118.45390134
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V3 O4 F2'
_cell_volume 108.65862537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28529000 0.62435600 0.93839500 1.0
V V1 1 0.70193700 0.83299700 0.56523100 1.0
V V2 1 0.65590100 0.32804300 0.01068800 1.0
O O3 1 0.85442200 0.25040400 0.78592800 1.0
O O4 1 0.50772900 0.57561500 0.75695700 1.0
O O5 1 0.19901600 0.91850000 0.79970700 1.0
O O6 1 0.54463000 0.51272300 0.23348600 1.0
F F7 1 0.77929700 0.07355800 0.25993300 1.0
F F8 1 0.17456400 0.71134900 0.24545600 1.0
| [
[
-0.4511000669922794,
2.667907537282757,
4.472447335729536
],
[
0.8647450344571022,
3.559442008780128,
1.413071010351891
],
[
2.072595463261523,
1.4017457864629288,
-1.4838119284725229
],
[
3.1967415337753886,
1.0699900681113848,
2.3989506898434834
],
... | [
[
4.564382051715248,
0,
-2.265622297291678
],
[
-2.808129692877338,
4.273055015540424,
-0.17477067303656907
],
[
0,
0,
5.571135651040659
]
] | [
23,
23,
23,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.659797 | 1.2464 | 0.068983 | 1 | 1 | [
"V",
"O",
"F"
] |
mp-568170 | mp-568170 | TbCl3 | # generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51026587
_cell_length_b 7.51026587
_cell_length_c 4.02886300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999889
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb2 Cl6'
_cell_volume 196.79939546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666700 0.33333300 0.75000000 1
Tb Tb1 1 0.33333300 0.66666700 0.25000000 1
Cl Cl2 1 0.69665200 0.09112800 0.25000000 1
Cl Cl3 1 0.60552500 0.69665200 0.75000000 1
Cl Cl4 1 0.39447500 0.30334800 0.25000000 1
Cl Cl5 1 0.90887200 0.60552500 0.25000000 1
Cl Cl6 1 0.30334800 0.90887200 0.75000000 1
Cl Cl7 1 0.09112800 0.39447500 0.75000000 1
| # generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51026587
_cell_length_b 7.51026587
_cell_length_c 4.02886300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb2 Cl6'
_cell_volume 196.79939304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666667 0.33333333 0.75000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.25000000 1.0
Cl Cl2 1 0.69665200 0.09112800 0.25000000 1.0
Cl Cl3 1 0.60552400 0.69665200 0.75000000 1.0
Cl Cl4 1 0.39447600 0.30334800 0.25000000 1.0
Cl Cl5 1 0.90887200 0.60552400 0.25000000 1.0
Cl Cl6 1 0.30334800 0.90887200 0.75000000 1.0
Cl Cl7 1 0.09112800 0.39447600 0.75000000 1.0
| [
[
1.0072157500000005,
2.1680270351146715,
3.755132892998477
],
[
3.021647250000002,
4.33605407022934,
-8.400304525147331e-8
],
[
3.021647250000001,
1.972999995143895,
1.8235075355445058
],
[
1.007215750000001,
2.565697394030578,
-0.7969181163042853
],
... | [
[
4.028863,
0,
2.466967088576602e-16
],
[
2.490132133520227e-15,
6.504081105344009,
-3.755133061004567
],
[
0,
0,
7.51026587
]
] | [
65,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.699986 | 4.293 | 0.023719 | 176 | 176 | [
"Tb",
"Cl"
] |
mp-861595 | mp-861595 | Pr2CdCu2 | # generated using pymatgen
data_Pr2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66040530
_cell_length_b 5.66040530
_cell_length_c 7.68354807
_cell_angle_alpha 77.79084215
_cell_angle_beta 77.79084215
_cell_angle_gamma 82.21315572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdCu2
_chemical_formula_sum 'Pr4 Cd2 Cu4'
_cell_volume 234.10809661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66153900 0.66153900 0.77153000 1
Pr Pr1 1 0.33846100 0.33846100 0.22847000 1
Pr Pr2 1 0.20951600 0.20951600 0.75455200 1
Pr Pr3 1 0.79048400 0.79048400 0.24544800 1
Cd Cd4 1 0.21412600 0.78587400 0.50000000 1
Cd Cd5 1 0.78587400 0.21412600 0.50000000 1
Cu Cu6 1 0.31618200 0.88687000 0.09419900 1
Cu Cu7 1 0.11313000 0.68381800 0.90580100 1
Cu Cu8 1 0.68381800 0.11313000 0.90580100 1
Cu Cu9 1 0.88687000 0.31618200 0.09419900 1
| # generated using pymatgen
data_Pr2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53009400
_cell_length_b 7.44300000
_cell_length_c 7.68354807
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30016200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdCu2
_chemical_formula_sum 'Pr8 Cd4 Cu8'
_cell_volume 468.21619329
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.83846100 0.50000000 0.77153000 1.0
Pr Pr1 1 0.16153900 0.50000000 0.22847000 1.0
Pr Pr2 1 0.29048400 0.50000000 0.75455200 1.0
Pr Pr3 1 0.70951600 0.50000000 0.24544800 1.0
Pr Pr4 1 0.33846100 0.00000000 0.77153000 1.0
Pr Pr5 1 0.66153900 0.00000000 0.22847000 1.0
Pr Pr6 1 0.79048400 0.00000000 0.75455200 1.0
Pr Pr7 1 0.20951600 0.00000000 0.24544800 1.0
Cd Cd8 1 0.00000000 0.78587400 0.50000000 1.0
Cd Cd9 1 0.00000000 0.21412600 0.50000000 1.0
Cd Cd10 1 0.50000000 0.28587400 0.50000000 1.0
Cd Cd11 1 0.50000000 0.71412600 0.50000000 1.0
Cu Cu12 1 0.89847400 0.78534400 0.09419900 1.0
Cu Cu13 1 0.10152600 0.78534400 0.90580100 1.0
Cu Cu14 1 0.10152600 0.21465600 0.90580100 1.0
Cu Cu15 1 0.89847400 0.21465600 0.09419900 1.0
Cu Cu16 1 0.39847400 0.28534400 0.09419900 1.0
Cu Cu17 1 0.60152600 0.28534400 0.90580100 1.0
Cu Cu18 1 0.60152600 0.71465600 0.90580100 1.0
Cu Cu19 1 0.39847400 0.71465600 0.09419900 1.0
| [
[
2.050406272196898,
1.8640233254696286,
2.5657820810543304
],
[
4.007621897066025,
3.6433270796571913,
7.511902546780785
],
[
4.788774339351631,
4.353472377646269,
3.778438149469095
],
[
1.2692538299112908,
1.1538780274805516,
6.2992464783660225
],
[
... | [
[
5.5323788460189025,
0,
1.1970682789175586
],
[
0.5256493232440203,
5.50735040512682,
1.1970682789175586
],
[
0,
0,
7.68354807
]
] | [
59,
59,
59,
59,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.242409 | 0 | 0.000325 | 12 | 12 | [
"Cd",
"Cu",
"Pr"
] |
mp-1224129 | mp-1224129 | InCuSnSe4 | # generated using pymatgen
data_InCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09676989
_cell_length_b 7.09676989
_cell_length_c 7.09676989
_cell_angle_alpha 130.87327995
_cell_angle_beta 130.87327995
_cell_angle_gamma 72.01448807
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSnSe4
_chemical_formula_sum 'In1 Cu1 Sn1 Se4'
_cell_volume 199.85656228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75000000 0.25000000 0.50000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.62132900 0.65278600 0.52093100 1
Se Se4 1 0.13185500 0.10039800 0.47906900 1
Se Se5 1 0.89960200 0.37867100 0.03145700 1
Se Se6 1 0.34721400 0.86814500 0.96854300 1
| # generated using pymatgen
data_InCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90024400
_cell_length_b 5.90024400
_cell_length_c 11.48176001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSnSe4
_chemical_formula_sum 'In2 Cu2 Sn2 Se8'
_cell_volume 399.71312529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.50000000 0.25000000 1.0
In In1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.27619400 0.24473700 0.37659200 1.0
Se Se7 1 0.72380600 0.75526300 0.37659200 1.0
Se Se8 1 0.25526300 0.77619400 0.12340800 1.0
Se Se9 1 0.74473700 0.22380600 0.12340800 1.0
Se Se10 1 0.77619400 0.74473700 0.87659200 1.0
Se Se11 1 0.22380600 0.25526300 0.87659200 1.0
Se Se12 1 0.75526300 0.27619400 0.62340800 1.0
Se Se13 1 0.24473700 0.72380600 0.62340800 1.0
| [
[
3.7444510107703057,
1.3119703074759133,
1.0956578696141026
],
[
0.5007840588839203,
3.9359109224277393,
1.095657870258492
],
[
2.122617534827113,
2.6239406149518265,
-2.4527270750637022
],
[
3.221677054471295,
0.5268767797198672,
3.5749741787895766
],
... | [
[
5.366284486713498,
0,
-2.4527270757080912
],
[
-1.1210494170592726,
5.247881229903652,
-2.452727074419313
],
[
0,
0,
7.096769889999999
]
] | [
49,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.657083 | 0.5249 | 0.005166 | 82 | 82 | [
"Cu",
"In",
"Se",
"Sn"
] |
mp-867837 | mp-867837 | BeCrRu2 | # generated using pymatgen
data_BeCrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08438312
_cell_length_b 4.08438312
_cell_length_c 4.08438312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCrRu2
_chemical_formula_sum 'Be1 Cr1 Ru2'
_cell_volume 48.17973641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_BeCrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77619000
_cell_length_b 5.77619000
_cell_length_c 5.77619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCrRu2
_chemical_formula_sum 'Be4 Cr4 Ru8'
_cell_volume 192.71894587
_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
Be Be0 1 0.00000000 0.50000000 0.00000000 1.0
Be Be1 1 0.00000000 0.00000000 0.50000000 1.0
Be Be2 1 0.50000000 0.50000000 0.50000000 1.0
Be Be3 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.358119693805563,
1.6674424263394594,
4.08438312
],
[
0,
0,
0
],
[
3.5371795407083453,
2.5011636395091883,
6.126574679999999
],
[
1.1790598469027818,
0.8337212131697294,
2.04219156
]
] | [
[
3.5371795407083457,
0,
2.0421915599999996
],
[
1.1790598469027815,
3.3348848526789174,
2.04219156
],
[
0,
0,
4.08438312
]
] | [
4,
24,
44,
44
] | [
1,
1,
1
] | -0.142912 | 0 | 0 | 225 | 225 | [
"Be",
"Cr",
"Ru"
] |
mp-974063 | mp-974063 | HoScRu2 | # generated using pymatgen
data_HoScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66877293
_cell_length_b 4.66877293
_cell_length_c 4.66877293
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoScRu2
_chemical_formula_sum 'Ho1 Sc1 Ru2'
_cell_volume 71.96034870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_HoScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60264200
_cell_length_b 6.60264200
_cell_length_c 6.60264200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoScRu2
_chemical_formula_sum 'Ho4 Sc4 Ru8'
_cell_volume 287.84139443
_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
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.6955173079207384,
1.9060185672364598,
4.668772929999999
],
[
0,
0,
0
],
[
4.043275961881107,
2.8590278508546905,
7.003159394999999
],
[
1.3477586539603703,
0.9530092836182295,
2.3343864649999997
]
] | [
[
4.043275961881108,
0,
2.3343864649999997
],
[
1.3477586539603679,
3.8120371344729214,
2.334386465
],
[
0,
0,
4.668772929999999
]
] | [
67,
21,
44,
44
] | [
1,
1,
1
] | -0.43612 | 0 | 0.014211 | 225 | 225 | [
"Ho",
"Sc",
"Ru"
] |
mp-1187525 | mp-1187525 | Ti3Si | # generated using pymatgen
data_Ti3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63999530
_cell_length_b 5.63999530
_cell_length_c 4.52892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Si
_chemical_formula_sum 'Ti6 Si2'
_cell_volume 124.76235612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17126500 0.34253000 0.25000000 1
Ti Ti1 1 0.65747000 0.82873500 0.25000000 1
Ti Ti2 1 0.17126500 0.82873500 0.25000000 1
Ti Ti3 1 0.82873500 0.65747000 0.75000000 1
Ti Ti4 1 0.34253000 0.17126500 0.75000000 1
Ti Ti5 1 0.82873500 0.17126500 0.75000000 1
Si Si6 1 0.66666700 0.33333300 0.25000000 1
Si Si7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Ti3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63999530
_cell_length_b 5.63999530
_cell_length_c 4.52892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Si
_chemical_formula_sum 'Ti6 Si2'
_cell_volume 124.76234592
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17126500 0.34253000 0.25000000 1.0
Ti Ti1 1 0.65747000 0.82873500 0.25000000 1.0
Ti Ti2 1 0.17126500 0.82873500 0.25000000 1.0
Ti Ti3 1 0.82873500 0.65747000 0.75000000 1.0
Ti Ti4 1 0.34253000 0.17126500 0.75000000 1.0
Ti Ti5 1 0.82873500 0.17126500 0.75000000 1.0
Si Si6 1 0.66666667 0.33333333 0.25000000 1.0
Si Si7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
3.396696000000001,
4.047856339049845,
-1.3710975409741823
],
[
3.396696,
1.6730465490352695,
-2.4119340171221215e-7
],
[
3.396696000000001,
4.047856339049846,
1.3710963738623176
],
[
1.1322320000000001,
0.8365232745176351,
4.19109448682155
],
[
1... | [
[
4.528928,
0,
2.773168589384412e-16
],
[
1.8700182902181365e-15,
4.88437961356748,
-2.819998354152633
],
[
0,
0,
5.6399953
]
] | [
22,
22,
22,
22,
22,
22,
14,
14
] | [
1,
1,
1
] | -0.443219 | 0 | 0.052386 | 194 | 194 | [
"Si",
"Ti"
] |
mp-865464 | mp-865464 | PmSi3 | # generated using pymatgen
data_PmSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09106473
_cell_length_b 6.09106473
_cell_length_c 4.76531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000790
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSi3
_chemical_formula_sum 'Pm2 Si6'
_cell_volume 153.11179229
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666700 0.33333300 0.25000000 1
Pm Pm1 1 0.33333300 0.66666700 0.75000000 1
Si Si2 1 0.86437000 0.13563000 0.75000000 1
Si Si3 1 0.27126000 0.13563000 0.75000000 1
Si Si4 1 0.86437000 0.72874000 0.75000000 1
Si Si5 1 0.13563000 0.86437000 0.25000000 1
Si Si6 1 0.72874000 0.86437000 0.25000000 1
Si Si7 1 0.13563000 0.27126000 0.25000000 1
| # generated using pymatgen
data_PmSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09106473
_cell_length_b 6.09106473
_cell_length_c 4.76531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSi3
_chemical_formula_sum 'Pm2 Si6'
_cell_volume 153.11180461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm1 1 0.33333333 0.66666667 0.75000000 1.0
Si Si2 1 0.86437000 0.13563000 0.75000000 1.0
Si Si3 1 0.27126000 0.13563000 0.75000000 1.0
Si Si4 1 0.86437000 0.72874000 0.75000000 1.0
Si Si5 1 0.13563000 0.86437000 0.25000000 1.0
Si Si6 1 0.72874000 0.86437000 0.25000000 1.0
Si Si7 1 0.13563000 0.27126000 0.25000000 1.0
| [
[
3.573986250000001,
1.7583387907847579,
3.0455326074415403
],
[
1.1913287500000014,
3.5166775815695157,
4.848830795430882e-7
],
[
1.1913287500000003,
0.715450470582409,
1.2391967626418878
],
[
1.1913287500000016,
3.8441154311894525,
3.045532895030543
],... | [
[
4.765315,
0,
2.917913880839435e-16
],
[
2.0195762569522756e-15,
5.275016372354273,
-3.045531637675381
],
[
0,
0,
6.09106473
]
] | [
61,
61,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.229997 | 0 | 0 | 194 | 194 | [
"Pm",
"Si"
] |
mp-1103880 | mp-1103880 | Tm3Ga9Pt2 | # generated using pymatgen
data_Tm3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14082368
_cell_length_b 8.14082368
_cell_length_c 8.14082368
_cell_angle_alpha 149.98531351
_cell_angle_beta 105.18246817
_cell_angle_gamma 82.65803332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga9Pt2
_chemical_formula_sum 'Tm3 Ga9 Pt2'
_cell_volume 254.92514781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.30921100 0.30921100 0.00000000 1
Tm Tm2 1 0.69078900 0.69078900 0.00000000 1
Ga Ga3 1 0.50000000 0.00000000 0.50000000 1
Ga Ga4 1 0.97171200 0.34286800 0.62884400 1
Ga Ga5 1 0.02828800 0.65713200 0.37115600 1
Ga Ga6 1 0.71402400 0.34286800 0.37115600 1
Ga Ga7 1 0.28597600 0.65713200 0.62884400 1
Ga Ga8 1 0.85372400 0.13697700 0.71674700 1
Ga Ga9 1 0.14627600 0.86302300 0.28325300 1
Ga Ga10 1 0.42023000 0.13697700 0.28325300 1
Ga Ga11 1 0.57977000 0.86302300 0.71674700 1
Pt Pt12 1 0.30272800 0.50000000 0.80272800 1
Pt Pt13 1 0.69727200 0.50000000 0.19727200 1
| # generated using pymatgen
data_Tm3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21601600
_cell_length_b 9.89105800
_cell_length_c 12.22637401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga9Pt2
_chemical_formula_sum 'Tm6 Ga18 Pt4'
_cell_volume 509.85029647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.69078900 1.0
Tm Tm2 1 0.00000000 0.00000000 0.30921100 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm4 1 0.50000000 0.50000000 0.19078900 1.0
Tm Tm5 1 0.50000000 0.50000000 0.80921100 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.87115600 0.15713200 1.0
Ga Ga8 1 0.50000000 0.12884400 0.84286800 1.0
Ga Ga9 1 0.50000000 0.12884400 0.15713200 1.0
Ga Ga10 1 0.50000000 0.87115600 0.84286800 1.0
Ga Ga11 1 0.50000000 0.78325300 0.36302300 1.0
Ga Ga12 1 0.50000000 0.21674700 0.63697700 1.0
Ga Ga13 1 0.50000000 0.21674700 0.36302300 1.0
Ga Ga14 1 0.50000000 0.78325300 0.63697700 1.0
Ga Ga15 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.37115600 0.65713200 1.0
Ga Ga17 1 0.00000000 0.62884400 0.34286800 1.0
Ga Ga18 1 0.00000000 0.62884400 0.65713200 1.0
Ga Ga19 1 0.00000000 0.37115600 0.34286800 1.0
Ga Ga20 1 0.00000000 0.28325300 0.86302300 1.0
Ga Ga21 1 0.00000000 0.71674700 0.13697700 1.0
Ga Ga22 1 0.00000000 0.71674700 0.86302300 1.0
Ga Ga23 1 0.00000000 0.28325300 0.13697700 1.0
Pt Pt24 1 0.00000000 0.19727200 0.50000000 1.0
Pt Pt25 1 0.00000000 0.80272800 0.50000000 1.0
Pt Pt26 1 0.50000000 0.69727200 0.00000000 1.0
Pt Pt27 1 0.50000000 0.30272800 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.371950513133402,
5.312006950790679,
7.433943509357114
],
[
3.3111446724652485,
2.3777607652422623,
3.9306192476244606
],
[
4.8776570213186625,
3.84488385801647,
6.228134956232994
],
[
1.856905504011403,
2.1990890123602362,
... | [
[
4.072218857038677,
0,
1.0917071554844129
],
[
1.6108763285599736,
7.68976771603294,
2.1320319219916457
],
[
0,
0,
8.140823679505516
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | -0.648601 | 0 | 0.011671 | 71 | 71 | [
"Ga",
"Pt",
"Tm"
] |
mp-559926 | mp-559926 | PrMn4(CuO4)3 | # generated using pymatgen
data_PrMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46440852
_cell_length_b 6.46440852
_cell_length_c 6.46440852
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMn4(CuO4)3
_chemical_formula_sum 'Pr1 Mn4 Cu3 O12'
_cell_volume 207.95266553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.17102900 0.47789200 0.30686300 1
O O9 1 0.30686300 0.82897100 0.13583400 1
O O10 1 0.52210800 0.69313700 0.82897100 1
O O11 1 0.47789200 0.30686300 0.17102900 1
O O12 1 0.69313700 0.82897100 0.52210800 1
O O13 1 0.30686300 0.17102900 0.47789200 1
O O14 1 0.82897100 0.52210800 0.69313700 1
O O15 1 0.86416600 0.69313700 0.17102900 1
O O16 1 0.13583400 0.30686300 0.82897100 1
O O17 1 0.82897100 0.13583400 0.30686300 1
O O18 1 0.69313700 0.17102900 0.86416600 1
O O19 1 0.17102900 0.86416600 0.69313700 1
| # generated using pymatgen
data_PrMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46445600
_cell_length_b 7.46445600
_cell_length_c 7.46445600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMn4(CuO4)3
_chemical_formula_sum 'Pr2 Mn8 Cu6 O24'
_cell_volume 415.90533085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.17102900 0.30686300 1.0
O O17 1 0.80686300 0.50000000 0.32897100 1.0
O O18 1 0.32897100 0.19313700 0.50000000 1.0
O O19 1 0.17102900 0.30686300 0.00000000 1.0
O O20 1 0.19313700 0.50000000 0.32897100 1.0
O O21 1 0.30686300 0.00000000 0.17102900 1.0
O O22 1 0.50000000 0.32897100 0.19313700 1.0
O O23 1 0.17102900 0.69313700 0.00000000 1.0
O O24 1 0.32897100 0.80686300 0.50000000 1.0
O O25 1 0.50000000 0.32897100 0.80686300 1.0
O O26 1 0.69313700 0.00000000 0.17102900 1.0
O O27 1 0.00000000 0.17102900 0.69313700 1.0
O O28 1 0.50000000 0.67102900 0.80686300 1.0
O O29 1 0.30686300 0.00000000 0.82897100 1.0
O O30 1 0.82897100 0.69313700 0.00000000 1.0
O O31 1 0.67102900 0.80686300 0.50000000 1.0
O O32 1 0.69313700 0.00000000 0.82897100 1.0
O O33 1 0.80686300 0.50000000 0.67102900 1.0
O O34 1 0.00000000 0.82897100 0.69313700 1.0
O O35 1 0.67102900 0.19313700 0.50000000 1.0
O O36 1 0.82897100 0.30686300 0.00000000 1.0
O O37 1 0.00000000 0.82897100 0.30686300 1.0
O O38 1 0.19313700 0.50000000 0.67102900 1.0
O O39 1 0.50000000 0.67102900 0.19313700 1.0
| [
[
0,
0,
0
],
[
-8.881784197001252e-16,
5.278167454153801,
3.2322042599999996
],
[
3.9345513338315934e-17,
6.814842813673473e-17,
3.23220426
],
[
1.5236757005795838,
2.6390837270769003,
1.077401419761157
],
[
4.5710271017387525,
2.63908372707690... | [
[
6.094702802318337,
0,
-2.1548028409553726
],
[
-3.0473514011591694,
5.278167454153801,
-2.154802839522314
],
[
0,
0,
6.46440852
]
] | [
59,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.839183 | 0 | 0.025754 | 204 | 204 | [
"Cu",
"Mn",
"O",
"Pr"
] |
mp-4613 | mp-4613 | Zr2SnC | # generated using pymatgen
data_Zr2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37579505
_cell_length_b 3.37579505
_cell_length_c 14.79463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SnC
_chemical_formula_sum 'Zr4 Sn2 C2'
_cell_volume 146.01149714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.08524200 1
Zr Zr1 1 0.33333300 0.66666700 0.41475800 1
Zr Zr2 1 0.66666700 0.33333300 0.58524200 1
Zr Zr3 1 0.66666700 0.33333300 0.91475800 1
Sn Sn4 1 0.33333300 0.66666700 0.75000000 1
Sn Sn5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Zr2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37579505
_cell_length_b 3.37579505
_cell_length_c 14.79463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SnC
_chemical_formula_sum 'Zr4 Sn2 C2'
_cell_volume 146.01146960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.08524200 1.0
Zr Zr1 1 0.33333333 0.66666667 0.41475800 1.0
Zr Zr2 1 0.66666667 0.33333333 0.58524200 1.0
Zr Zr3 1 0.66666667 0.33333333 0.91475800 1.0
Sn Sn4 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.6878979987682567,
0.9745079992464923,
13.533508893814
],
[
1.6878979987682567,
0.9745079992464923,
8.658440606186002
],
[
5.775047129984518e-17,
1.9490159984929853,
6.136192393814001
],
[
5.775047129984518e-17,
1.9490159984929853,
1.2611241061860026
... | [
[
3.3757959975365126,
0,
9.562851767283738e-16
],
[
-1.687897998768256,
2.923523997739477,
2.0670783012799893e-16
],
[
0,
0,
14.794633
]
] | [
40,
40,
40,
40,
50,
50,
6,
6
] | [
1,
1,
1
] | -0.783516 | 0 | 0 | 194 | 194 | [
"Zr",
"Sn",
"C"
] |
mp-3545 | mp-3545 | CeMgSi2 | # generated using pymatgen
data_CeMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.77045921
_cell_length_b 18.77045921
_cell_length_c 18.77045921
_cell_angle_alpha 167.18219106
_cell_angle_beta 167.18219106
_cell_angle_gamma 18.16532710
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgSi2
_chemical_formula_sum 'Ce4 Mg4 Si8'
_cell_volume 325.47317716
_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 0.82814800 0.32814800 0.50000000 1
Ce Ce1 1 0.07814800 0.07814800 0.00000000 1
Ce Ce2 1 0.92185200 0.92185200 0.00000000 1
Ce Ce3 1 0.67185200 0.17185200 0.50000000 1
Mg Mg4 1 0.24992100 0.24992100 0.00000000 1
Mg Mg5 1 0.50007900 0.00007900 0.50000000 1
Mg Mg6 1 0.75007900 0.75007900 0.00000000 1
Mg Mg7 1 0.99992100 0.49992100 0.50000000 1
Si Si8 1 0.20169700 0.70169700 0.50000000 1
Si Si9 1 0.29830300 0.79830300 0.50000000 1
Si Si10 1 0.45169700 0.45169700 0.00000000 1
Si Si11 1 0.54830300 0.54830300 0.00000000 1
Si Si12 1 0.13925300 0.63925300 0.50000000 1
Si Si13 1 0.38925300 0.38925300 0.00000000 1
Si Si14 1 0.61074700 0.61074700 0.00000000 1
Si Si15 1 0.36074700 0.86074700 0.50000000 1
| # generated using pymatgen
data_CeMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19044400
_cell_length_b 4.19044400
_cell_length_c 37.07021600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgSi2
_chemical_formula_sum 'Ce8 Mg8 Si16'
_cell_volume 650.94635457
_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
Ce Ce0 1 0.50000000 0.00000000 0.67185200 1.0
Ce Ce1 1 0.00000000 0.00000000 0.92185200 1.0
Ce Ce2 1 0.50000000 0.50000000 0.57814800 1.0
Ce Ce3 1 0.50000000 0.00000000 0.82814800 1.0
Ce Ce4 1 0.00000000 0.50000000 0.17185200 1.0
Ce Ce5 1 0.50000000 0.50000000 0.42185200 1.0
Ce Ce6 1 0.00000000 0.00000000 0.07814800 1.0
Ce Ce7 1 0.00000000 0.50000000 0.32814800 1.0
Mg Mg8 1 0.00000000 0.00000000 0.75007900 1.0
Mg Mg9 1 0.50000000 0.00000000 0.99992100 1.0
Mg Mg10 1 0.50000000 0.50000000 0.74992100 1.0
Mg Mg11 1 0.50000000 0.00000000 0.50007900 1.0
Mg Mg12 1 0.50000000 0.50000000 0.25007900 1.0
Mg Mg13 1 0.00000000 0.50000000 0.49992100 1.0
Mg Mg14 1 0.00000000 0.00000000 0.24992100 1.0
Mg Mg15 1 0.00000000 0.50000000 0.00007900 1.0
Si Si16 1 0.00000000 0.50000000 0.79830300 1.0
Si Si17 1 0.00000000 0.50000000 0.70169700 1.0
Si Si18 1 0.00000000 0.00000000 0.54830300 1.0
Si Si19 1 0.50000000 0.50000000 0.95169700 1.0
Si Si20 1 0.00000000 0.50000000 0.86074700 1.0
Si Si21 1 0.00000000 0.00000000 0.61074700 1.0
Si Si22 1 0.50000000 0.50000000 0.88925300 1.0
Si Si23 1 0.00000000 0.50000000 0.63925300 1.0
Si Si24 1 0.50000000 0.00000000 0.29830300 1.0
Si Si25 1 0.50000000 0.00000000 0.20169700 1.0
Si Si26 1 0.50000000 0.50000000 0.04830300 1.0
Si Si27 1 0.00000000 0.00000000 0.45169700 1.0
Si Si28 1 0.50000000 0.00000000 0.36074700 1.0
Si Si29 1 0.50000000 0.50000000 0.11074700 1.0
Si Si30 1 0.00000000 0.00000000 0.38925300 1.0
Si Si31 1 0.50000000 0.00000000 0.13925300 1.0
| [
[
3.4313794081603786,
1.3663835649534914,
11.778118109473889
],
[
0.32132236780581225,
0.3254023880504695,
2.8606400042347326
],
[
3.7903934509715373,
3.8385223195616196,
14.974316205670227
],
[
2.7887346725487543,
0.7155787888525527,
6.056838101004425
]... | [
[
4.164256171320458,
0,
-0.4677514994741636
],
[
-0.052540352543108806,
4.163924707612089,
-0.4677515006208746
],
[
0,
0,
18.77045921
]
] | [
58,
58,
58,
58,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.488024 | 0 | 0 | 141 | 141 | [
"Ce",
"Mg",
"Si"
] |
mp-1071272 | mp-1071272 | CeAl2BRu2 | # generated using pymatgen
data_CeAl2BRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20729100
_cell_length_b 4.20729100
_cell_length_c 5.57532200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl2BRu2
_chemical_formula_sum 'Ce1 Al2 B1 Ru2'
_cell_volume 98.69043371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Al Al1 1 0.50000000 0.50000000 0.74047600 1
Al Al2 1 0.50000000 0.50000000 0.25952400 1
B B3 1 0.00000000 0.00000000 0.00000000 1
Ru Ru4 1 0.50000000 0.00000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CeAl2BRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20729100
_cell_length_b 4.20729100
_cell_length_c 5.57532200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl2BRu2
_chemical_formula_sum 'Ce1 Al2 B1 Ru2'
_cell_volume 98.69043371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Al Al1 1 0.50000000 0.50000000 0.74047600 1.0
Al Al2 1 0.50000000 0.50000000 0.25952400 1.0
B B3 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru4 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
2.787661
],
[
2.1036455,
2.1036455,
4.128392133272
],
[
2.1036455,
2.1036455,
1.4469298667280002
],
[
0,
0,
0
],
[
2.1036455,
0,
1.2881113640578665e-16
],
[
-1.2881113640578665e-16,
2.1036455,
1.2881113640578665e-16
... | [
[
4.207291,
0,
2.576222728115733e-16
],
[
-2.576222728115733e-16,
4.207291,
2.576222728115733e-16
],
[
0,
0,
5.575322
]
] | [
58,
13,
13,
5,
44,
44
] | [
1,
1,
1
] | -0.613709 | 0 | 0.025941 | 123 | 123 | [
"Al",
"B",
"Ce",
"Ru"
] |
mp-2801 | mp-2801 | CeCu2 | # generated using pymatgen
data_CeCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48262679
_cell_length_b 5.48262679
_cell_length_c 5.48262679
_cell_angle_alpha 132.72993052
_cell_angle_beta 105.42782862
_cell_angle_gamma 93.17765788
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2
_chemical_formula_sum 'Ce2 Cu4'
_cell_volume 110.02707496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72577000 0.47577000 0.25000000 1
Ce Ce1 1 0.27423000 0.52423000 0.75000000 1
Cu Cu2 1 0.70124400 0.16606700 0.53517600 1
Cu Cu3 1 0.29875600 0.83393300 0.46482400 1
Cu Cu4 1 0.13089100 0.16606700 0.96482400 1
Cu Cu5 1 0.86910900 0.83393300 0.03517600 1
| # generated using pymatgen
data_CeCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39607200
_cell_length_b 6.64269800
_cell_length_c 7.53564200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2
_chemical_formula_sum 'Ce4 Cu8'
_cell_volume 220.05414983
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.75000000 0.02423000 1.0
Ce Ce1 1 0.50000000 0.25000000 0.97577000 1.0
Ce Ce2 1 0.00000000 0.25000000 0.52423000 1.0
Ce Ce3 1 0.00000000 0.75000000 0.47577000 1.0
Cu Cu4 1 0.00000000 0.53517650 0.83393250 1.0
Cu Cu5 1 0.00000000 0.46482350 0.16606750 1.0
Cu Cu6 1 0.50000000 0.46482350 0.33393250 1.0
Cu Cu7 1 0.50000000 0.53517650 0.66606750 1.0
Cu Cu8 1 0.50000000 0.03517650 0.33393250 1.0
Cu Cu9 1 0.50000000 0.96482350 0.66606750 1.0
Cu Cu10 1 0.00000000 0.96482350 0.83393250 1.0
Cu Cu11 1 0.00000000 0.03517650 0.16606750 1.0
| [
[
3.2795150848228602,
3.8580227249896923,
3.4712341217789406
],
[
2.508828039898948,
1.1250220097657324,
5.2323309794968385
],
[
1.3188185402440555,
1.8392866590008403,
2.469000212134328
],
[
4.469524584477753,
3.1437580757545853,
6.234564889141451
],
... | [
[
4.027319616131158,
0,
1.762426092663339
],
[
1.7610235085906503,
4.983044734755425,
1.458512218681429
],
[
0,
0,
5.482626789931011
]
] | [
58,
58,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.174923 | 0 | 0 | 74 | 74 | [
"Ce",
"Cu"
] |
mp-4514 | mp-4514 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67893950
_cell_length_b 5.67893950
_cell_length_c 5.67893904
_cell_angle_alpha 58.78131820
_cell_angle_beta 58.78131820
_cell_angle_gamma 58.78131634
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na2 Nb2 O6'
_cell_volume 125.90041224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72546600 0.72546600 0.72546600 1
Na Na1 1 0.22546600 0.22546600 0.22546600 1
Nb Nb2 1 0.98616500 0.98616500 0.98616500 1
Nb Nb3 1 0.48616500 0.48616500 0.48616500 1
O O4 1 0.18340900 0.32025400 0.75620600 1
O O5 1 0.32025400 0.75620600 0.18340900 1
O O6 1 0.75620600 0.18340900 0.32025400 1
O O7 1 0.68340900 0.25620600 0.82025400 1
O O8 1 0.82025400 0.68340900 0.25620600 1
O O9 1 0.25620600 0.82025400 0.68340900 1
| # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57401197
_cell_length_b 5.57401197
_cell_length_c 14.03724834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na6 Nb6 O18'
_cell_volume 377.70123834
_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
Na Na0 1 0.66666667 0.33333333 0.05879933 1.0
Na Na1 1 0.00000000 0.00000000 0.22546600 1.0
Na Na2 1 0.33333333 0.66666667 0.39213267 1.0
Na Na3 1 0.66666667 0.33333333 0.55879933 1.0
Na Na4 1 0.00000000 0.00000000 0.72546600 1.0
Na Na5 1 0.33333333 0.66666667 0.89213267 1.0
Nb Nb6 1 0.66666667 0.33333333 0.31949833 1.0
Nb Nb7 1 0.33333333 0.66666667 0.15283167 1.0
Nb Nb8 1 0.33333333 0.66666667 0.65283167 1.0
Nb Nb9 1 0.00000000 0.00000000 0.48616500 1.0
Nb Nb10 1 0.00000000 0.00000000 0.98616500 1.0
Nb Nb11 1 0.66666667 0.33333333 0.81949833 1.0
O O12 1 0.09678600 0.33041700 0.08662300 1.0
O O13 1 0.23363100 0.90321400 0.08662300 1.0
O O14 1 0.66958300 0.76636900 0.08662300 1.0
O O15 1 0.43011933 0.43303567 0.25328967 1.0
O O16 1 0.56696433 0.99708367 0.25328967 1.0
O O17 1 0.00291633 0.56988067 0.25328967 1.0
O O18 1 0.76345267 0.66375033 0.41995633 1.0
O O19 1 0.90029767 0.23654733 0.41995633 1.0
O O20 1 0.33624967 0.09970233 0.41995633 1.0
O O21 1 0.09678600 0.76636900 0.58662300 1.0
O O22 1 0.23363100 0.33041700 0.58662300 1.0
O O23 1 0.66958300 0.90321400 0.58662300 1.0
O O24 1 0.43011933 0.99708367 0.75328967 1.0
O O25 1 0.56696433 0.56988067 0.75328967 1.0
O O26 1 0.00291633 0.43303567 0.75328967 1.0
O O27 1 0.76345267 0.09970233 0.91995633 1.0
O O28 1 0.90029767 0.66375033 0.91995633 1.0
O O29 1 0.33624967 0.23654733 0.91995633 1.0
| [
[
4.726053136481989,
3.311650203819444,
8.646226431926177
],
[
1.4687997734835925,
1.0292205628580178,
3.071245612496503
],
[
6.424378525442625,
4.5017044537574495,
5.631035366059332
],
[
3.1671251624442305,
2.219274812796024,
5.734993586629656
],
[
... | [
[
4.856602411223439,
0,
2.735511299429676
],
[
1.6579043147733519,
4.564859281922852,
2.7355112994296755
],
[
0,
0,
5.67893904
]
] | [
11,
11,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.834653 | 2.7872 | 0.010865 | 161 | 161 | [
"Na",
"Nb",
"O"
] |
mp-1183151 | mp-1183151 | AlZnCu2 | # generated using pymatgen
data_AlZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19055944
_cell_length_b 4.19055944
_cell_length_c 4.19055944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnCu2
_chemical_formula_sum 'Al1 Zn1 Cu2'
_cell_volume 52.03565421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_AlZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92634599
_cell_length_b 5.92634599
_cell_length_c 5.92634599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnCu2
_chemical_formula_sum 'Al4 Zn4 Cu8'
_cell_volume 208.14261621
_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 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.419420620739127,
1.710788727467203,
4.1905594399999995
],
[
0,
0,
0
],
[
1.209710310369564,
0.8553943637336024,
2.095279720000001
],
[
3.629130931108691,
2.566183091200805,
6.285839159999999
]
] | [
[
3.6291309311086914,
0,
2.0952797199999997
],
[
1.209710310369563,
3.4215774549344067,
2.0952797199999993
],
[
0,
0,
4.19055944
]
] | [
13,
30,
29,
29
] | [
1,
1,
1
] | -0.154224 | 0 | 0.015746 | 225 | 225 | [
"Al",
"Cu",
"Zn"
] |
mp-1225223 | mp-1225223 | EuBO3 | # generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04207483
_cell_length_b 4.04207483
_cell_length_c 8.96960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.49722623
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBO3
_chemical_formula_sum 'Eu2 B2 O6'
_cell_volume 128.79283262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97159900 0.97159900 0.50000000 1
Eu Eu1 1 0.97159900 0.97159900 0.00000000 1
B B2 1 0.24278000 0.49345700 0.75000000 1
B B3 1 0.49345700 0.24278000 0.25000000 1
O O4 1 0.32132400 0.65412900 0.60925600 1
O O5 1 0.65412900 0.32132400 0.39074400 1
O O6 1 0.65412900 0.32132400 0.10925600 1
O O7 1 0.32132400 0.65412900 0.89074400 1
O O8 1 0.04880000 0.10390000 0.75000000 1
O O9 1 0.10390000 0.04880000 0.25000000 1
| # generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13353800
_cell_length_b 6.94747000
_cell_length_c 8.96960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBO3
_chemical_formula_sum 'Eu4 B4 O12'
_cell_volume 257.58566496
_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 0.97159900 0.00000000 0.50000000 1.0
Eu Eu1 1 0.97159900 0.00000000 0.00000000 1.0
Eu Eu2 1 0.47159900 0.50000000 0.50000000 1.0
Eu Eu3 1 0.47159900 0.50000000 0.00000000 1.0
B B4 1 0.36811850 0.87466150 0.75000000 1.0
B B5 1 0.36811850 0.12533850 0.25000000 1.0
B B6 1 0.86811850 0.37466150 0.75000000 1.0
B B7 1 0.86811850 0.62533850 0.25000000 1.0
O O8 1 0.48772650 0.83359750 0.60925600 1.0
O O9 1 0.48772650 0.16640250 0.39074400 1.0
O O10 1 0.48772650 0.16640250 0.10925600 1.0
O O11 1 0.48772650 0.83359750 0.89074400 1.0
O O12 1 0.07635000 0.97245000 0.75000000 1.0
O O13 1 0.07635000 0.02755000 0.25000000 1.0
O O14 1 0.98772650 0.33359750 0.60925600 1.0
O O15 1 0.98772650 0.66640250 0.39074400 1.0
O O16 1 0.98772650 0.66640250 0.10925600 1.0
O O17 1 0.98772650 0.33359750 0.89074400 1.0
O O18 1 0.57635000 0.47245000 0.75000000 1.0
O O19 1 0.57635000 0.52755000 0.25000000 1.0
| [
[
2.0535088681821123,
3.4514479500956985,
4.484799999999999
],
[
2.0535088681821123,
3.4514479500956985,
8.9696
],
[
1.526379313342881,
0.8624365950605484,
2.2424
],
[
0.02968363915479984,
1.7529260025075912,
6.7272
],
[
2.0243523583940677,
1.1... | [
[
4.04207483,
0,
2.475057001236791e-16
],
[
-1.9285394433002272,
3.552337898758334,
2.475057001236791e-16
],
[
0,
0,
8.9696
]
] | [
63,
63,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.057649 | 0 | 0.039864 | 40 | 40 | [
"B",
"Eu",
"O"
] |
mp-22028 | mp-22028 | GdMgPt | # generated using pymatgen
data_GdMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43259691
_cell_length_b 7.43259691
_cell_length_c 4.13573000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000808
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMgPt
_chemical_formula_sum 'Gd3 Mg3 Pt3'
_cell_volume 197.86270188
_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
Gd Gd0 1 0.59058200 0.59058200 0.00000000 1
Gd Gd1 1 0.40941800 0.00000000 0.00000000 1
Gd Gd2 1 0.00000000 0.40941800 0.00000000 1
Mg Mg3 1 0.00000000 0.75546000 0.50000000 1
Mg Mg4 1 0.24454000 0.24454000 0.50000000 1
Mg Mg5 1 0.75546000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.50000000 1
Pt Pt8 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_GdMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43259691
_cell_length_b 7.43259691
_cell_length_c 4.13573000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMgPt
_chemical_formula_sum 'Gd3 Mg3 Pt3'
_cell_volume 197.86271811
_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
Gd Gd0 1 0.59058200 0.59058200 0.00000000 1.0
Gd Gd1 1 0.40941800 0.00000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.40941800 0.00000000 1.0
Mg Mg3 1 0.00000000 0.75546000 0.50000000 1.0
Mg Mg4 1 0.24454000 0.24454000 0.50000000 1.0
Mg Mg5 1 0.75546000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt8 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
4.135730000000001,
2.6353488309679545,
5.911077800794578
],
[
4.1357300000000015,
3.801468385099621,
2.1947795102438
],
[
4.135730000000002,
6.436817216067574,
-0.67325858556486
],
[
2.067865,
7.419365578725113e-17,
5.6150296616286
],
[
2.0678650... | [
[
4.13573,
0,
2.5324042533188416e-16
],
[
2.4643796914150422e-15,
6.436817216067574,
-3.71629754726324
],
[
0,
0,
7.43259691
]
] | [
64,
64,
64,
12,
12,
12,
78,
78,
78
] | [
1,
1,
1
] | -0.941637 | 0 | 0 | 189 | 189 | [
"Gd",
"Mg",
"Pt"
] |
mp-1216832 | mp-1216832 | TiNb(BiO3)3 | # generated using pymatgen
data_TiNb(BiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95140779
_cell_length_b 12.95140779
_cell_length_c 12.95140779
_cell_angle_alpha 162.83207236
_cell_angle_beta 162.83207236
_cell_angle_gamma 24.37171566
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb(BiO3)3
_chemical_formula_sum 'Ti1 Nb1 Bi3 O9'
_cell_volume 189.23096958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40942700 0.40942700 0.00000000 1
Nb Nb1 1 0.58908000 0.58908000 0.00000000 1
Bi Bi2 1 0.20074400 0.20074400 0.00000000 1
Bi Bi3 1 0.80046900 0.80046900 0.00000000 1
Bi Bi4 1 0.98678600 0.98678600 0.00000000 1
O O5 1 0.33897800 0.33897800 0.00000000 1
O O6 1 0.66489500 0.66489500 0.00000000 1
O O7 1 0.07901900 0.57901900 0.50000000 1
O O8 1 0.42452100 0.92452100 0.50000000 1
O O9 1 0.92452100 0.42452100 0.50000000 1
O O10 1 0.57901900 0.07901900 0.50000000 1
O O11 1 0.50014000 0.50014000 0.00000000 1
O O12 1 0.25120500 0.75120500 0.50000000 1
O O13 1 0.75120500 0.25120500 0.50000000 1
| # generated using pymatgen
data_TiNb(BiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86621800
_cell_length_b 3.86621800
_cell_length_c 25.31917399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb(BiO3)3
_chemical_formula_sum 'Ti2 Nb2 Bi6 O18'
_cell_volume 378.46193884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.40942700 1.0
Ti Ti1 1 0.50000000 0.50000000 0.90942700 1.0
Nb Nb2 1 0.50000000 0.50000000 0.08908000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.58908000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.20074400 1.0
Bi Bi5 1 0.50000000 0.50000000 0.30046900 1.0
Bi Bi6 1 0.50000000 0.50000000 0.48678600 1.0
Bi Bi7 1 0.50000000 0.50000000 0.70074400 1.0
Bi Bi8 1 0.00000000 0.00000000 0.80046900 1.0
Bi Bi9 1 0.00000000 0.00000000 0.98678600 1.0
O O10 1 0.00000000 0.00000000 0.33897800 1.0
O O11 1 0.50000000 0.50000000 0.16489500 1.0
O O12 1 0.00000000 0.50000000 0.07901900 1.0
O O13 1 0.00000000 0.50000000 0.42452100 1.0
O O14 1 0.50000000 0.00000000 0.42452100 1.0
O O15 1 0.50000000 0.00000000 0.07901900 1.0
O O16 1 0.50000000 0.50000000 0.00014000 1.0
O O17 1 0.00000000 0.50000000 0.25120500 1.0
O O18 1 0.50000000 0.00000000 0.25120500 1.0
O O19 1 0.50000000 0.50000000 0.83897800 1.0
O O20 1 0.00000000 0.00000000 0.66489500 1.0
O O21 1 0.50000000 0.00000000 0.57901900 1.0
O O22 1 0.50000000 0.00000000 0.92452100 1.0
O O23 1 0.00000000 0.50000000 0.92452100 1.0
O O24 1 0.00000000 0.50000000 0.57901900 1.0
O O25 1 0.00000000 0.00000000 0.50014000 1.0
O O26 1 0.50000000 0.00000000 0.75120500 1.0
O O27 1 0.00000000 0.50000000 0.75120500 1.0
| [
[
1.5295380039435704,
1.5647959461569598,
10.132779036769774
],
[
2.20068595222855,
2.251414772260115,
1.6275463947028637
],
[
0.7499397378864806,
0.7672268741810695,
4.968149621195748
],
[
2.9903932971658094,
3.0593259512057474,
6.859145746488958
],
[... | [
[
3.8229093782735455,
0,
-0.5770662876005989
],
[
-0.08710787045024494,
3.8219168402595827,
-0.5770662872000014
],
[
0,
0,
12.95140779
]
] | [
22,
41,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.367243 | 1.7884 | 0.067142 | 107 | 107 | [
"Bi",
"Nb",
"O",
"Ti"
] |
mp-1281111 | mp-1281111 | Li2CrO2 | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73515477
_cell_length_b 6.86261829
_cell_length_c 6.86263876
_cell_angle_alpha 90.71755155
_cell_angle_beta 101.51015258
_cell_angle_gamma 101.50999527
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li8 Cr4 O8'
_cell_volume 213.80768456
_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 0.74923100 0.96619200 0.53313000 1
Li Li1 1 0.00078700 0.71687200 0.28380800 1
Li Li2 1 0.50081300 0.21688300 0.78379900 1
Li Li3 1 0.24920600 0.46620500 0.03311800 1
Li Li4 1 0.00078700 0.28380600 0.71687300 1
Li Li5 1 0.24920700 0.03311400 0.46620500 1
Li Li6 1 0.74923200 0.53313000 0.96619700 1
Li Li7 1 0.50081400 0.78379500 0.21688700 1
Cr Cr8 1 0.25980600 0.75469700 0.75467600 1
Cr Cr9 1 0.49019400 0.49533800 0.49530700 1
Cr Cr10 1 0.99023600 0.99535200 0.99535800 1
Cr Cr11 1 0.75972800 0.25463900 0.25463700 1
O O12 1 0.62493700 0.22930700 0.52067400 1
O O13 1 0.87501100 0.98136500 0.26864300 1
O O14 1 0.37500900 0.48136600 0.76864400 1
O O15 1 0.12501900 0.72931400 0.02067700 1
O O16 1 0.12502200 0.02068100 0.72931500 1
O O17 1 0.37501100 0.76863700 0.48137000 1
O O18 1 0.87501600 0.26864000 0.98137000 1
O O19 1 0.62493400 0.52066600 0.22931100 1
| # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73515477
_cell_length_b 9.76580401
_cell_length_c 4.73013531
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.18280016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li8 Cr4 O8'
_cell_volume 213.80768472
_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 0.25043350 0.21653150 0.74932150 1.0
Li Li1 1 0.74956650 0.21653150 0.25067850 1.0
Li Li2 1 0.24956650 0.28346850 0.25067850 1.0
Li Li3 1 0.75043350 0.28346850 0.74932150 1.0
Li Li4 1 0.75043350 0.71653150 0.74932150 1.0
Li Li5 1 0.24956650 0.71653150 0.25067850 1.0
Li Li6 1 0.74956650 0.78346850 0.25067850 1.0
Li Li7 1 0.25043350 0.78346850 0.74932150 1.0
Cr Cr8 1 0.74488600 0.00000000 0.75932350 1.0
Cr Cr9 1 0.25511400 0.00000000 0.24067650 1.0
Cr Cr10 1 0.24488600 0.50000000 0.75932350 1.0
Cr Cr11 1 0.75511400 0.50000000 0.24067650 1.0
O O12 1 0.50000000 0.35431175 0.00000000 1.0
O O13 1 0.00000000 0.35635525 0.50000000 1.0
O O14 1 0.00000000 0.14568825 0.00000000 1.0
O O15 1 0.50000000 0.14364475 0.50000000 1.0
O O16 1 0.00000000 0.85431175 0.00000000 1.0
O O17 1 0.50000000 0.85635525 0.50000000 1.0
O O18 1 0.50000000 0.64568825 0.00000000 1.0
O O19 1 0.00000000 0.64364475 0.50000000 1.0
| [
[
2.1092507067107853,
6.487604816927256,
2.867722893164578
],
[
-1.0106965472363314,
4.813517644857622,
1.8853182649750564
],
[
2.0168544878751122,
1.456285288544755,
4.887091608261922
],
[
0.4966344888090259,
3.130385889839257,
-0.04825487860379627
],
... | [
[
4.639927786767806,
0,
-0.9448602168753694
],
[
-1.4149641364211711,
6.714612434099284,
-0.08594269441733356
],
[
0,
0,
6.86263876
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.080675 | 2.08 | 0.028562 | 12 | 12 | [
"Cr",
"Li",
"O"
] |
mp-1226765 | mp-1226765 | Ce4Sm | # generated using pymatgen
data_Ce4Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03056913
_cell_length_b 14.03056913
_cell_length_c 14.03056945
_cell_angle_alpha 13.88097219
_cell_angle_beta 13.88097219
_cell_angle_gamma 13.88097042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Sm
_chemical_formula_sum 'Ce4 Sm1'
_cell_volume 138.34273050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59690400 0.59690400 0.59690400 1
Ce Ce1 1 0.19932400 0.19932400 0.19932400 1
Ce Ce2 1 0.80067600 0.80067600 0.80067600 1
Ce Ce3 1 0.40309600 0.40309600 0.40309600 1
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ce4Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39086023
_cell_length_b 3.39086023
_cell_length_c 41.67994790
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Sm
_chemical_formula_sum 'Ce12 Sm3'
_cell_volume 415.02817219
_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 0.66666667 0.33333333 0.93023733 1.0
Ce Ce1 1 0.33333333 0.66666667 0.86599067 1.0
Ce Ce2 1 0.00000000 0.00000000 0.80067600 1.0
Ce Ce3 1 0.66666667 0.33333333 0.73642933 1.0
Ce Ce4 1 0.33333333 0.66666667 0.26357067 1.0
Ce Ce5 1 0.00000000 0.00000000 0.19932400 1.0
Ce Ce6 1 0.66666667 0.33333333 0.13400933 1.0
Ce Ce7 1 0.33333333 0.66666667 0.06976267 1.0
Ce Ce8 1 0.00000000 0.00000000 0.59690400 1.0
Ce Ce9 1 0.66666667 0.33333333 0.53265733 1.0
Ce Ce10 1 0.33333333 0.66666667 0.46734267 1.0
Ce Ce11 1 0.00000000 0.00000000 0.40309600 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.66666667 0.33333333 0.33333333 1.0
Sm Sm14 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
2.9988937649667755,
1.7485165967452163,
3.425588053953453
],
[
1.0014198276577768,
0.5838816997869734,
5.8040262590725105
],
[
4.022660702824137,
2.345427865478491,
9.046035496058387
],
[
2.025186765515137,
1.1807929685202476,
11.424473701177442
],
[... | [
[
3.3660128953664397,
0,
0.40974615256544966
],
[
1.6580676351154735,
2.929309565265464,
0.40974615256544966
],
[
0,
0,
14.03056945
]
] | [
58,
58,
58,
58,
62
] | [
1,
1,
1
] | 0.069112 | 0 | 0.069112 | 166 | 166 | [
"Ce",
"Sm"
] |
mp-865764 | mp-865764 | YbGdRh2 | # generated using pymatgen
data_YbGdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80959183
_cell_length_b 4.80959183
_cell_length_c 4.80959183
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGdRh2
_chemical_formula_sum 'Yb1 Gd1 Rh2'
_cell_volume 78.67009354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_YbGdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80179000
_cell_length_b 6.80179000
_cell_length_c 6.80179000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGdRh2
_chemical_formula_sum 'Yb4 Gd4 Rh8'
_cell_volume 314.68037354
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 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
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.776819137742725,
1.963507642426461,
4.809591829999998
],
[
1.3884095688713636,
0.9817538212132301,
2.4047959149999993
],
[
4.165228706614086,
2.9452614636396923,
7.214387744999998
]
] | [
[
4.165228706614087,
0,
2.4047959149999993
],
[
1.3884095688713611,
3.927015284852924,
2.404795915
],
[
0,
0,
4.809591829999999
]
] | [
70,
64,
45,
45
] | [
1,
1,
1
] | -0.748919 | 0 | 0 | 225 | 225 | [
"Gd",
"Rh",
"Yb"
] |
mp-567822 | mp-567822 | Sr3In11 | # generated using pymatgen
data_Sr3In11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47792653
_cell_length_b 9.47792653
_cell_length_c 9.47792653
_cell_angle_alpha 148.75196152
_cell_angle_beta 106.65446100
_cell_angle_gamma 81.86368036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3In11
_chemical_formula_sum 'Sr3 In11'
_cell_volume 413.86110660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69125400 0.69125400 0.00000000 1
Sr Sr1 1 0.30874600 0.30874600 0.00000000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.57967400 0.85368900 0.72598500 1
In In4 1 0.12770400 0.85368900 0.27401500 1
In In5 1 0.02888500 0.65711400 0.37177100 1
In In6 1 0.42032600 0.14631100 0.27401500 1
In In7 1 0.97111500 0.34288600 0.62822900 1
In In8 1 0.69072800 0.50000000 0.19072800 1
In In9 1 0.30927200 0.50000000 0.80927200 1
In In10 1 0.87229600 0.14631100 0.72598500 1
In In11 1 0.71465700 0.34288600 0.37177100 1
In In12 1 0.50000000 0.00000000 0.50000000 1
In In13 1 0.28534300 0.65711400 0.62822900 1
| # generated using pymatgen
data_Sr3In11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10525800
_cell_length_b 11.32127000
_cell_length_c 14.32094800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3In11
_chemical_formula_sum 'Sr6 In22'
_cell_volume 827.72221300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.30874600 1.0
Sr Sr1 1 0.00000000 0.00000000 0.69125400 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.80874600 1.0
Sr Sr4 1 0.50000000 0.50000000 0.19125400 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.77401500 0.64631100 1.0
In In7 1 0.50000000 0.22598500 0.64631100 1.0
In In8 1 0.50000000 0.12822900 0.84288600 1.0
In In9 1 0.50000000 0.22598500 0.35368900 1.0
In In10 1 0.50000000 0.87177100 0.15711400 1.0
In In11 1 0.00000000 0.80927200 0.50000000 1.0
In In12 1 0.00000000 0.19072800 0.50000000 1.0
In In13 1 0.50000000 0.77401500 0.35368900 1.0
In In14 1 0.50000000 0.12822900 0.15711400 1.0
In In15 1 0.50000000 0.00000000 0.50000000 1.0
In In16 1 0.50000000 0.87177100 0.84288600 1.0
In In17 1 0.00000000 0.27401500 0.14631100 1.0
In In18 1 0.00000000 0.72598500 0.14631100 1.0
In In19 1 0.00000000 0.62822900 0.34288600 1.0
In In20 1 0.00000000 0.72598500 0.85368900 1.0
In In21 1 0.00000000 0.37177100 0.65711400 1.0
In In22 1 0.50000000 0.30927200 0.00000000 1.0
In In23 1 0.50000000 0.69072800 0.00000000 1.0
In In24 1 0.00000000 0.27401500 0.85368900 1.0
In In25 1 0.00000000 0.62822900 0.65711400 1.0
In In26 1 0.00000000 0.50000000 0.00000000 1.0
In In27 1 0.00000000 0.37177100 0.34288600 1.0
| [
[
3.982444703788815,
2.742055245391993,
4.715389892721276
],
[
2.825090311541299,
6.139210407902278,
8.853868596238852
],
[
0,
0,
0
],
[
5.846702063308156,
7.747092504305978,
7.527087451274858
],
[
4.992064039940252,
3.7330268669865667,
10.... | [
[
4.916617424853085,
0,
1.3749663047277239
],
[
1.8909175904770292,
8.88126565329427,
2.7163656546418657
],
[
0,
0,
9.477926529590537
]
] | [
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.291152 | 0 | 0 | 71 | 71 | [
"In",
"Sr"
] |
mp-19285 | mp-19285 | Ba(FeO2)2 | # generated using pymatgen
data_Ba(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50470356
_cell_length_b 5.50470356
_cell_length_c 9.24476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999475
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(FeO2)2
_chemical_formula_sum 'Ba2 Fe4 O8'
_cell_volume 242.60191000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.75000000 1
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1
Fe Fe2 1 0.33333300 0.66666700 0.45228000 1
Fe Fe3 1 0.66666700 0.33333300 0.95228000 1
Fe Fe4 1 0.66666700 0.33333300 0.54772000 1
Fe Fe5 1 0.33333300 0.66666700 0.04772000 1
O O6 1 0.67221600 0.00000000 0.50000000 1
O O7 1 0.67221600 0.67221600 0.00000000 1
O O8 1 0.00000000 0.32778400 0.00000000 1
O O9 1 0.00000000 0.67221600 0.50000000 1
O O10 1 0.32778400 0.32778400 0.50000000 1
O O11 1 0.32778400 0.00000000 0.00000000 1
O O12 1 0.33333300 0.66666700 0.25000000 1
O O13 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Ba(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50470356
_cell_length_b 5.50470356
_cell_length_c 9.24476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(FeO2)2
_chemical_formula_sum 'Ba2 Fe4 O8'
_cell_volume 242.60189688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.45228000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.95228000 1.0
Fe Fe4 1 0.66666667 0.33333333 0.54772000 1.0
Fe Fe5 1 0.33333333 0.66666667 0.04772000 1.0
O O6 1 0.67221600 0.00000000 0.50000000 1.0
O O7 1 0.67221600 0.67221600 0.00000000 1.0
O O8 1 0.00000000 0.32778400 0.00000000 1.0
O O9 1 0.00000000 0.67221600 0.50000000 1.0
O O10 1 0.32778400 0.32778400 0.50000000 1.0
O O11 1 0.32778400 0.00000000 0.00000000 1.0
O O12 1 0.33333333 0.66666667 0.25000000 1.0
O O13 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
2.31119025
],
[
0,
0,
6.93357075
],
[
2.752351998409357,
1.5890709990546434,
5.063540494920002
],
[
1.2025675271580566e-15,
3.178141998109288,
0.44115999492000063
],
[
1.2025675271580566e-15,
3.178141998109288,
4.181220505080001
]... | [
[
5.504703996818711,
0,
1.5593557307007354e-15
],
[
-2.752351998409354,
4.767212997163932,
3.37065879750452e-16
],
[
0,
0,
9.244761
]
] | [
56,
56,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.053669 | 0 | 0.035433 | 182 | 182 | [
"Ba",
"Fe",
"O"
] |
mp-1215652 | mp-1215652 | Zn4CdSe5 | # generated using pymatgen
data_Zn4CdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.12150876
_cell_length_b 17.12150876
_cell_length_c 17.12150854
_cell_angle_alpha 13.82924459
_cell_angle_beta 13.82924459
_cell_angle_gamma 13.82924623
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4CdSe5
_chemical_formula_sum 'Zn4 Cd1 Se5'
_cell_volume 249.55226306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59734500 0.59734500 0.59734500 1
Zn Zn1 1 0.19922100 0.19922100 0.19922100 1
Zn Zn2 1 0.80074300 0.80074300 0.80074300 1
Zn Zn3 1 0.40286200 0.40286200 0.40286200 1
Cd Cd4 1 0.99890800 0.99890800 0.99890800 1
Se Se5 1 0.94638800 0.94638800 0.94638800 1
Se Se6 1 0.54840400 0.54840400 0.54840400 1
Se Se7 1 0.15013400 0.15013400 0.15013400 1
Se Se8 1 0.75184300 0.75184300 0.75184300 1
Se Se9 1 0.35415100 0.35415100 0.35415100 1
| # generated using pymatgen
data_Zn4CdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12252374
_cell_length_b 4.12252374
_cell_length_c 50.86579335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4CdSe5
_chemical_formula_sum 'Zn12 Cd3 Se15'
_cell_volume 748.65682044
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.26401167 1.0
Zn Zn1 1 0.00000000 0.00000000 0.19922100 1.0
Zn Zn2 1 0.66666667 0.33333333 0.13407633 1.0
Zn Zn3 1 0.33333333 0.66666667 0.06952867 1.0
Zn Zn4 1 0.00000000 0.00000000 0.59734500 1.0
Zn Zn5 1 0.66666667 0.33333333 0.53255433 1.0
Zn Zn6 1 0.33333333 0.66666667 0.46740967 1.0
Zn Zn7 1 0.00000000 0.00000000 0.40286200 1.0
Zn Zn8 1 0.66666667 0.33333333 0.93067833 1.0
Zn Zn9 1 0.33333333 0.66666667 0.86588767 1.0
Zn Zn10 1 0.00000000 0.00000000 0.80074300 1.0
Zn Zn11 1 0.66666667 0.33333333 0.73619533 1.0
Cd Cd12 1 0.66666667 0.33333333 0.33224133 1.0
Cd Cd13 1 0.33333333 0.66666667 0.66557467 1.0
Cd Cd14 1 0.00000000 0.00000000 0.99890800 1.0
Se Se15 1 0.66666667 0.33333333 0.27972133 1.0
Se Se16 1 0.33333333 0.66666667 0.21507067 1.0
Se Se17 1 0.00000000 0.00000000 0.15013400 1.0
Se Se18 1 0.66666667 0.33333333 0.08517633 1.0
Se Se19 1 0.33333333 0.66666667 0.02081767 1.0
Se Se20 1 0.33333333 0.66666667 0.61305467 1.0
Se Se21 1 0.00000000 0.00000000 0.54840400 1.0
Se Se22 1 0.66666667 0.33333333 0.48346733 1.0
Se Se23 1 0.33333333 0.66666667 0.41850967 1.0
Se Se24 1 0.00000000 0.00000000 0.35415100 1.0
Se Se25 1 0.00000000 0.00000000 0.94638800 1.0
Se Se26 1 0.66666667 0.33333333 0.88173733 1.0
Se Se27 1 0.33333333 0.66666667 0.81680067 1.0
Se Se28 1 0.00000000 0.00000000 0.75184300 1.0
Se Se29 1 0.66666667 0.33333333 0.68748433 1.0
| [
[
3.649009491863024,
2.1274134307886845,
4.153612532445647
],
[
1.216984020923325,
0.7095153237997348,
7.086367602403926
],
[
4.891509609259093,
2.851804924808986,
11.029576694969542
],
[
2.4609685557105547,
1.434772249795999,
13.9500913924378
],
[
... | [
[
4.092538956081628,
0,
0.49631118442821504
],
[
2.016174587788369,
3.561448460753308,
0.49631118442821504
],
[
0,
0,
17.12150854
]
] | [
30,
30,
30,
30,
48,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.902761 | 0.8487 | 0.029587 | 160 | 160 | [
"Cd",
"Se",
"Zn"
] |
mp-28687 | mp-28687 | U2Cu4As5 | # generated using pymatgen
data_U2Cu4As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47579664
_cell_length_b 12.47579664
_cell_length_c 12.47579664
_cell_angle_alpha 161.58852880
_cell_angle_beta 161.58852880
_cell_angle_gamma 26.15230378
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu4As5
_chemical_formula_sum 'U2 Cu4 As5'
_cell_volume 193.63618929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84207300 0.84207300 0.00000000 1
U U1 1 0.15792700 0.15792700 0.00000000 1
Cu Cu2 1 0.44202700 0.94202700 0.50000000 1
Cu Cu3 1 0.55797300 0.05797300 0.50000000 1
Cu Cu4 1 0.05797300 0.55797300 0.50000000 1
Cu Cu5 1 0.94202700 0.44202700 0.50000000 1
As As6 1 0.37578100 0.37578100 0.00000000 1
As As7 1 0.62421900 0.62421900 0.00000000 1
As As8 1 0.00000000 0.00000000 0.00000000 1
As As9 1 0.25000000 0.75000000 0.50000000 1
As As10 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_U2Cu4As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99175600
_cell_length_b 3.99175600
_cell_length_c 24.30460399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu4As5
_chemical_formula_sum 'U4 Cu8 As10'
_cell_volume 387.27237838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.65792700 1.0
U U1 1 0.00000000 0.00000000 0.84207300 1.0
U U2 1 0.00000000 0.00000000 0.15792700 1.0
U U3 1 0.50000000 0.50000000 0.34207300 1.0
Cu Cu4 1 0.00000000 0.50000000 0.55797300 1.0
Cu Cu5 1 0.50000000 0.00000000 0.94202700 1.0
Cu Cu6 1 0.00000000 0.50000000 0.94202700 1.0
Cu Cu7 1 0.50000000 0.00000000 0.55797300 1.0
Cu Cu8 1 0.50000000 0.00000000 0.05797300 1.0
Cu Cu9 1 0.00000000 0.50000000 0.44202700 1.0
Cu Cu10 1 0.50000000 0.00000000 0.44202700 1.0
Cu Cu11 1 0.00000000 0.50000000 0.05797300 1.0
As As12 1 0.00000000 0.00000000 0.62421900 1.0
As As13 1 0.50000000 0.50000000 0.87578100 1.0
As As14 1 0.00000000 0.00000000 0.00000000 1.0
As As15 1 0.00000000 0.50000000 0.75000000 1.0
As As16 1 0.50000000 0.00000000 0.75000000 1.0
As As17 1 0.50000000 0.50000000 0.12421900 1.0
As As18 1 0.00000000 0.00000000 0.37578100 1.0
As As19 1 0.50000000 0.50000000 0.50000000 1.0
As As20 1 0.50000000 0.00000000 0.25000000 1.0
As As21 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
3.230905077540519,
3.3169118685258616,
7.459768809817801
],
[
0.6059417012310591,
0.6220718876637581,
3.7388255469459013
],
[
1.6442416599765939,
3.710629050892038,
10.145419458207325
],
[
2.192605118794984,
0.2283547052975811,
1.0531748985563756
],
... | [
[
3.940343200978518,
0,
-0.6386011413980147
],
[
-0.10349642220694072,
3.9389837561896193,
-0.6386011418382856
],
[
0,
0,
12.47579664
]
] | [
92,
92,
29,
29,
29,
29,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.363705 | 0 | 0 | 139 | 139 | [
"As",
"Cu",
"U"
] |
mp-1405 | mp-1405 | TbGe | # generated using pymatgen
data_TbGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81757085
_cell_length_b 5.81757085
_cell_length_c 3.97041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.29763582
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGe
_chemical_formula_sum 'Tb2 Ge2'
_cell_volume 92.84157120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.86219000 0.13781000 0.75000000 1
Tb Tb1 1 0.13781000 0.86219000 0.25000000 1
Ge Ge2 1 0.41464100 0.58535900 0.25000000 1
Ge Ge3 1 0.58535900 0.41464100 0.75000000 1
| # generated using pymatgen
data_TbGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33056600
_cell_length_b 10.79919999
_cell_length_c 3.97041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGe
_chemical_formula_sum 'Tb4 Ge4'
_cell_volume 185.68314221
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.13781000 0.25000000 1.0
Tb Tb1 1 0.50000000 0.36219000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.63781000 0.25000000 1.0
Tb Tb3 1 0.00000000 0.86219000 0.75000000 1.0
Ge Ge4 1 0.50000000 0.08535900 0.75000000 1.0
Ge Ge5 1 0.00000000 0.41464100 0.25000000 1.0
Ge Ge6 1 0.00000000 0.58535900 0.75000000 1.0
Ge Ge7 1 0.50000000 0.91464100 0.25000000 1.0
| [
[
0.9926045000000006,
0.5539177750096755,
1.3813133976923255
],
[
2.9778135000000003,
3.465513144442289,
2.8244333467661735
],
[
2.9778135000000003,
2.352810063579482,
0.04966831377463209
],
[
0.9926045000000007,
1.666620855872482,
4.156078430683866
]
] | [
[
3.970418,
0,
2.431179847488518e-16
],
[
6.463737900381291e-16,
4.019430919451964,
-1.6118241055415015
],
[
0,
0,
5.81757085
]
] | [
65,
65,
32,
32
] | [
1,
1,
1
] | -0.8751 | 0 | 0 | 63 | 63 | [
"Tb",
"Ge"
] |
mp-781505 | mp-781505 | Ca3WO6 | # generated using pymatgen
data_Ca3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61106614
_cell_length_b 6.61106614
_cell_length_c 6.61106675
_cell_angle_alpha 91.52728580
_cell_angle_beta 91.52728580
_cell_angle_gamma 91.52728971
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3WO6
_chemical_formula_sum 'Ca6 W2 O12'
_cell_volume 288.63104278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93440900 0.43782000 0.74792900 1
Ca Ca1 1 0.74792900 0.93440900 0.43782000 1
Ca Ca2 1 0.56218000 0.25207100 0.06559100 1
Ca Ca3 1 0.43782000 0.74792900 0.93440900 1
Ca Ca4 1 0.25207100 0.06559100 0.56218000 1
Ca Ca5 1 0.06559100 0.56218000 0.25207100 1
W W6 1 0.00000000 0.00000000 0.00000000 1
W W7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.93764500 0.28324000 0.06781000 1
O O9 1 0.93219000 0.06235500 0.71676000 1
O O10 1 0.78280400 0.57839500 0.45283100 1
O O11 1 0.71676000 0.93219000 0.06235500 1
O O12 1 0.57839500 0.45283100 0.78280400 1
O O13 1 0.54716900 0.21719600 0.42160500 1
O O14 1 0.45283100 0.78280400 0.57839500 1
O O15 1 0.42160500 0.54716900 0.21719600 1
O O16 1 0.28324000 0.06781000 0.93764500 1
O O17 1 0.21719600 0.42160500 0.54716900 1
O O18 1 0.06781000 0.93764500 0.28324000 1
O O19 1 0.06235500 0.71676000 0.93219000 1
| # generated using pymatgen
data_Ca3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47323606
_cell_length_b 9.47323606
_cell_length_c 11.14132750
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3WO6
_chemical_formula_sum 'Ca18 W6 O36'
_cell_volume 865.89312372
_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
Ca Ca0 1 0.22768967 0.95879033 0.70671933 1.0
Ca Ca1 1 0.04120967 0.26889933 0.70671933 1.0
Ca Ca2 1 0.26889933 0.22768967 0.29328067 1.0
Ca Ca3 1 0.73110067 0.77231033 0.70671933 1.0
Ca Ca4 1 0.95879033 0.73110067 0.29328067 1.0
Ca Ca5 1 0.77231033 0.04120967 0.29328067 1.0
Ca Ca6 1 0.89435633 0.29212367 0.04005267 1.0
Ca Ca7 1 0.70787633 0.60223267 0.04005267 1.0
Ca Ca8 1 0.93556600 0.56102300 0.62661400 1.0
Ca Ca9 1 0.39776733 0.10564367 0.04005267 1.0
Ca Ca10 1 0.62545700 0.06443400 0.62661400 1.0
Ca Ca11 1 0.43897700 0.37454300 0.62661400 1.0
Ca Ca12 1 0.56102300 0.62545700 0.37338600 1.0
Ca Ca13 1 0.37454300 0.93556600 0.37338600 1.0
Ca Ca14 1 0.60223267 0.89435633 0.95994733 1.0
Ca Ca15 1 0.06443400 0.43897700 0.37338600 1.0
Ca Ca16 1 0.29212367 0.39776733 0.95994733 1.0
Ca Ca17 1 0.10564367 0.70787633 0.95994733 1.0
W W18 1 0.00000000 0.00000000 0.00000000 1.0
W W19 1 0.00000000 0.00000000 0.50000000 1.0
W W20 1 0.66666667 0.33333333 0.33333333 1.0
W W21 1 0.66666667 0.33333333 0.83333333 1.0
W W22 1 0.33333333 0.66666667 0.66666667 1.0
W W23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.50808000 0.36175500 0.42956500 1.0
O O25 1 0.36175500 0.85367500 0.57043500 1.0
O O26 1 0.17812733 0.15184567 0.60467667 1.0
O O27 1 0.14632500 0.50808000 0.57043500 1.0
O O28 1 0.97371833 0.82187267 0.60467667 1.0
O O29 1 0.15184567 0.97371833 0.39532333 1.0
O O30 1 0.84815433 0.02628167 0.60467667 1.0
O O31 1 0.02628167 0.17812733 0.39532333 1.0
O O32 1 0.85367500 0.49192000 0.42956500 1.0
O O33 1 0.82187267 0.84815433 0.39532333 1.0
O O34 1 0.63824500 0.14632500 0.42956500 1.0
O O35 1 0.49192000 0.63824500 0.57043500 1.0
O O36 1 0.17474667 0.69508833 0.76289833 1.0
O O37 1 0.02842167 0.18700833 0.90376833 1.0
O O38 1 0.84479400 0.48517900 0.93801000 1.0
O O39 1 0.81299167 0.84141333 0.90376833 1.0
O O40 1 0.64038500 0.15520600 0.93801000 1.0
O O41 1 0.81851233 0.30705167 0.72865667 1.0
O O42 1 0.51482100 0.35961500 0.93801000 1.0
O O43 1 0.69294833 0.51146067 0.72865667 1.0
O O44 1 0.52034167 0.82525333 0.76289833 1.0
O O45 1 0.48853933 0.18148767 0.72865667 1.0
O O46 1 0.30491167 0.47965833 0.76289833 1.0
O O47 1 0.15858667 0.97157833 0.90376833 1.0
O O48 1 0.84141333 0.02842167 0.09623167 1.0
O O49 1 0.69508833 0.52034167 0.23710167 1.0
O O50 1 0.51146067 0.81851233 0.27134333 1.0
O O51 1 0.47965833 0.17474667 0.23710167 1.0
O O52 1 0.30705167 0.48853933 0.27134333 1.0
O O53 1 0.48517900 0.64038500 0.06199000 1.0
O O54 1 0.18148767 0.69294833 0.27134333 1.0
O O55 1 0.35961500 0.84479400 0.06199000 1.0
O O56 1 0.18700833 0.15858667 0.09623167 1.0
O O57 1 0.15520600 0.51482100 0.06199000 1.0
O O58 1 0.97157833 0.81299167 0.09623167 1.0
O O59 1 0.82525333 0.30491167 0.23710167 1.0
| [
[
3.7034190836320127,
0.4333098469660314,
1.55584193914833
],
[
0.3878561272694653,
1.6652413659583543,
3.6606359342677353
],
[
4.863620986915585,
2.89234372396621,
5.968505597680034
],
[
1.564130606936728,
3.7138956528694997,
0.2901515392893562
],
[
... | [
[
6.608717528659809,
0,
-0.17620480651530482
],
[
-0.18096593480749731,
6.606239376835709,
-0.17620480651530482
],
[
0,
0,
6.61106675
]
] | [
20,
20,
20,
20,
20,
20,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.081072 | 3.8028 | 0 | 148 | 148 | [
"Ca",
"O",
"W"
] |
mp-756174 | mp-756174 | Li2V2SiGeO10 | # generated using pymatgen
data_Li2V2SiGeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38286200
_cell_length_b 4.65362000
_cell_length_c 6.48222037
_cell_angle_alpha 87.56347351
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V2SiGeO10
_chemical_formula_sum 'Li2 V2 Si1 Ge1 O10'
_cell_volume 192.37000398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25792500 0.00030200 0.50809800 1
Li Li1 1 0.74207500 0.00030200 0.50809800 1
V V2 1 0.00000000 0.38931900 0.75579800 1
V V3 1 0.50000000 0.61119200 0.23685800 1
Si Si4 1 0.50000000 0.49848000 0.74046400 1
Ge Ge5 1 0.00000000 0.50079500 0.25375000 1
O O6 1 0.50000000 0.66834100 0.95871800 1
O O7 1 0.00000000 0.73983600 0.73058700 1
O O8 1 0.71049800 0.29409900 0.72986100 1
O O9 1 0.28950200 0.29409900 0.72986100 1
O O10 1 0.50000000 0.73619800 0.54656900 1
O O11 1 0.00000000 0.24826300 0.46508400 1
O O12 1 0.22082000 0.73022500 0.26550000 1
O O13 1 0.77918000 0.73022500 0.26550000 1
O O14 1 0.50000000 0.26133700 0.27511600 1
O O15 1 0.00000000 0.29698500 0.03013500 1
| # generated using pymatgen
data_Li2V2SiGeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65362000
_cell_length_b 6.38286200
_cell_length_c 6.48222037
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.43652649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V2SiGeO10
_chemical_formula_sum 'Li2 V2 Si1 Ge1 O10'
_cell_volume 192.37000385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00030200 0.74207500 0.49190200 1.0
Li Li1 1 0.00030200 0.25792500 0.49190200 1.0
V V2 1 0.38931900 0.00000000 0.24420200 1.0
V V3 1 0.61119200 0.50000000 0.76314200 1.0
Si Si4 1 0.49848000 0.50000000 0.25953600 1.0
Ge Ge5 1 0.50079500 0.00000000 0.74625000 1.0
O O6 1 0.66834100 0.50000000 0.04128200 1.0
O O7 1 0.73983600 0.00000000 0.26941300 1.0
O O8 1 0.29409900 0.28950200 0.27013900 1.0
O O9 1 0.29409900 0.71049800 0.27013900 1.0
O O10 1 0.73619800 0.50000000 0.45343100 1.0
O O11 1 0.24826300 0.00000000 0.53491600 1.0
O O12 1 0.73022500 0.77918000 0.73450000 1.0
O O13 1 0.73022500 0.22082000 0.73450000 1.0
O O14 1 0.26133700 0.50000000 0.72488400 1.0
O O15 1 0.29698500 0.00000000 0.96986500 1.0
| [
[
0.0014041226675768504,
1.6462996813500002,
3.1885574175322358
],
[
0.001404122667576661,
4.736562318650001,
3.1885574175322358
],
[
1.8101047444317586,
8.280085026437706e-33,
1.5059492985302285
],
[
2.841683912058582,
3.1914309999999997,
4.82593794761564... | [
[
4.649412806546196,
0,
-0.19783745531174307
],
[
-3.908375758849637e-16,
6.382862,
3.908375758849637e-16
],
[
0,
0,
6.48222037
]
] | [
3,
3,
23,
23,
14,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.473054 | 2.1122 | 0.04599 | 6 | 6 | [
"Ge",
"Li",
"O",
"Si",
"V"
] |
mp-1218726 | mp-1218726 | Sr2NdCu3(PbO4)2 | # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87296000
_cell_length_b 3.89429386
_cell_length_c 16.04894285
_cell_angle_alpha 89.25999306
_cell_angle_beta 89.72046989
_cell_angle_gamma 89.61512623
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Nd1 Cu3 Pb2 O8'
_cell_volume 242.02885849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00079800 0.00519100 0.77678900 1
Sr Sr1 1 0.99920200 0.99480900 0.22321100 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50031200 0.50079700 0.89030800 1
Cu Cu4 1 0.49968800 0.49920300 0.10969200 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Pb Pb6 1 0.50203600 0.49380400 0.61085500 1
Pb Pb7 1 0.49796400 0.50619600 0.38914500 1
O O8 1 0.50405200 0.50244100 0.74706900 1
O O9 1 0.49594800 0.49755900 0.25293100 1
O O10 1 0.00006700 0.50099500 0.90284300 1
O O11 1 0.50048000 0.99975800 0.90257100 1
O O12 1 0.99993300 0.49900500 0.09715700 1
O O13 1 0.49952000 0.00024200 0.09742900 1
O O14 1 0.03137600 0.09133100 0.61369400 1
O O15 1 0.96862400 0.90866900 0.38630600 1
| # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87296000
_cell_length_b 3.89429386
_cell_length_c 16.04894285
_cell_angle_alpha 89.25999306
_cell_angle_beta 89.72046989
_cell_angle_gamma 89.61512623
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Nd1 Cu3 Pb2 O8'
_cell_volume 242.02885860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00079800 0.00519100 0.77678900 1.0
Sr Sr1 1 0.99920200 0.99480900 0.22321100 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50031200 0.50079700 0.89030800 1.0
Cu Cu4 1 0.49968800 0.49920300 0.10969200 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50203600 0.49380400 0.61085500 1.0
Pb Pb7 1 0.49796400 0.50619600 0.38914500 1.0
O O8 1 0.50405200 0.50244100 0.74706900 1.0
O O9 1 0.49594800 0.49755900 0.25293100 1.0
O O10 1 0.00006700 0.50099500 0.90284300 1.0
O O11 1 0.50048000 0.99975800 0.90257100 1.0
O O12 1 0.99993300 0.49900500 0.09715700 1.0
O O13 1 0.49952000 0.00024200 0.09742900 1.0
O O14 1 0.03137600 0.09133100 0.61369400 1.0
O O15 1 0.96862400 0.90866900 0.38630600 1.0
| [
[
0.0032251045152670603,
0.02021314576869227,
12.466918430077854
],
[
3.8956027347830706,
3.8736696838772855,
3.651215013671711
],
[
0,
0,
0
],
[
1.9506429221916335,
1.9500448394382168,
14.323143488593299
],
[
1.9481849171067038,
1.943837990207... | [
[
3.872913908156296,
0,
0.018895015467745167
],
[
0.025913931142041203,
3.8938828296459778,
0.05029557828182031
],
[
0,
0,
16.04894285
]
] | [
38,
38,
60,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.041165 | 0 | 0.017709 | 2 | 2 | [
"Cu",
"Nd",
"O",
"Pb",
"Sr"
] |
mp-30452 | mp-30452 | DyNiBi | # generated using pymatgen
data_DyNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59033641
_cell_length_b 4.59033641
_cell_length_c 4.59033641
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiBi
_chemical_formula_sum 'Dy1 Ni1 Bi1'
_cell_volume 68.39408515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_DyNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49171601
_cell_length_b 6.49171601
_cell_length_c 6.49171601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiBi
_chemical_formula_sum 'Dy4 Ni4 Bi4'
_cell_volume 273.57634148
_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 0.75000000 0.75000000 1.0
Dy Dy2 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi8 1 0.75000000 0.75000000 0.25000000 1.0
Bi Bi9 1 0.75000000 0.25000000 0.75000000 1.0
Bi Bi10 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi11 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
3.97534794297666,
2.8109954880547896,
6.885504615
],
[
0,
0,
0
],
[
1.32511598099222,
0.9369984960182636,
2.2951682050000004
]
] | [
[
3.97534794297666,
0,
2.2951682050000004
],
[
1.3251159809922193,
3.7479939840730525,
2.2951682050000004
],
[
0,
0,
4.590336409999999
]
] | [
66,
28,
83
] | [
1,
1,
1
] | -0.672017 | 0.2658 | 0 | 216 | 216 | [
"Dy",
"Ni",
"Bi"
] |
mp-754827 | mp-754827 | Tm2TeO2 | # generated using pymatgen
data_Tm2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85511206
_cell_length_b 3.85511206
_cell_length_c 7.14287800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2TeO2
_chemical_formula_sum 'Tm2 Te1 O2'
_cell_volume 91.93436345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.30626100 1
Tm Tm1 1 0.66666700 0.33333300 0.69373900 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.61960600 1
O O4 1 0.66666700 0.33333300 0.38039400 1
| # generated using pymatgen
data_Tm2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85511206
_cell_length_b 3.85511206
_cell_length_c 7.14287800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2TeO2
_chemical_formula_sum 'Tm2 Te1 O2'
_cell_volume 91.93436429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.30626100 1.0
Tm Tm1 1 0.66666667 0.33333333 0.69373900 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.61960600 1.0
O O4 1 0.66666667 0.33333333 0.38039400 1.0
| [
[
1.927555998242851,
1.1128749989102524,
4.955293040841999
],
[
5.361933249784729e-18,
2.2257499978205053,
2.1875849591579994
],
[
0,
0,
0
],
[
1.927555998242851,
1.1128749989102524,
2.7171079339320006
],
[
5.361933249784729e-18,
2.225749997820... | [
[
3.855111996485702,
0,
1.0920643485439553e-15
],
[
-1.927555998242852,
3.3386249967307577,
2.36057532231668e-16
],
[
0,
0,
7.142878
]
] | [
69,
69,
52,
8,
8
] | [
1,
1,
1
] | -3.265769 | 0.4158 | 0.008124 | 164 | 164 | [
"O",
"Te",
"Tm"
] |
mp-1184239 | mp-1184239 | ErScZn2 | # generated using pymatgen
data_ErScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88363157
_cell_length_b 4.88363157
_cell_length_c 4.88363157
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErScZn2
_chemical_formula_sum 'Er1 Sc1 Zn2'
_cell_volume 82.35949591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ErScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90649800
_cell_length_b 6.90649800
_cell_length_c 6.90649800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErScZn2
_chemical_formula_sum 'Er4 Sc4 Zn8'
_cell_volume 329.43798364
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.819566001562454,
1.9937342397078515,
4.8836315699999995
],
[
0,
0,
0
],
[
4.229349002343681,
2.990601359561777,
7.325447355
],
[
1.4097830007812269,
0.9968671198539253,
2.441815784999999
]
] | [
[
4.229349002343682,
0,
2.441815785
],
[
1.4097830007812264,
3.987468479415703,
2.441815785
],
[
0,
0,
4.8836315699999995
]
] | [
68,
21,
30,
30
] | [
1,
1,
1
] | -0.359154 | 0 | 0.008758 | 225 | 225 | [
"Er",
"Sc",
"Zn"
] |
mp-570117 | mp-570117 | ErTlSe2 | # generated using pymatgen
data_ErTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16494816
_cell_length_b 8.16494816
_cell_length_c 8.16494778
_cell_angle_alpha 29.51779593
_cell_angle_beta 29.51779593
_cell_angle_gamma 29.51779733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTlSe2
_chemical_formula_sum 'Er1 Tl1 Se2'
_cell_volume 116.95891391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.73365100 0.73365100 0.73365100 1
Se Se3 1 0.26634900 0.26634900 0.26634900 1
| # generated using pymatgen
data_ErTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16007586
_cell_length_b 4.16007586
_cell_length_c 23.41108061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTlSe2
_chemical_formula_sum 'Er3 Tl3 Se6'
_cell_volume 350.87674989
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.66666667 0.33333333 0.33333333 1.0
Er Er2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Se Se6 1 0.66666667 0.33333333 0.06698433 1.0
Se Se7 1 0.00000000 0.00000000 0.26634900 1.0
Se Se8 1 0.33333333 0.66666667 0.40031767 1.0
Se Se9 1 0.66666667 0.33333333 0.59968233 1.0
Se Se10 1 0.00000000 0.00000000 0.73365100 1.0
Se Se11 1 0.33333333 0.66666667 0.93301567 1.0
| [
[
0,
0,
0
],
[
2.9473160766435624,
1.780407158904481,
5.142261667236774
],
[
4.324602773891253,
2.612394985074864,
8.079205753880732
],
[
1.5700293793958724,
0.9484193327340993,
2.205317580592815
]
] | [
[
4.022819880459605,
0,
1.0597877772367734
],
[
1.87181227282752,
3.5608143178089624,
1.0597877772367734
],
[
0,
0,
8.16494778
]
] | [
68,
81,
34,
34
] | [
1,
1,
1
] | -1.60918 | 1.4024 | 0 | 166 | 166 | [
"Er",
"Se",
"Tl"
] |
mp-1072193 | mp-1072193 | ErOF | # generated using pymatgen
data_ErOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69884751
_cell_length_b 6.69884751
_cell_length_c 6.69884777
_cell_angle_alpha 32.85824301
_cell_angle_beta 32.85824301
_cell_angle_gamma 32.85823604
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErOF
_chemical_formula_sum 'Er2 O2 F2'
_cell_volume 78.73141184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25923900 0.25923900 0.25923900 1
Er Er1 1 0.74076100 0.74076100 0.74076100 1
O O2 1 0.37835200 0.37835200 0.37835200 1
O O3 1 0.62164800 0.62164800 0.62164800 1
F F4 1 0.12973700 0.12973700 0.12973700 1
F F5 1 0.87026300 0.87026300 0.87026300 1
| # generated using pymatgen
data_ErOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78925643
_cell_length_b 3.78925643
_cell_length_c 18.99462124
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErOF
_chemical_formula_sum 'Er6 O6 F6'
_cell_volume 236.19421772
_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
Er Er0 1 0.33333333 0.66666667 0.92590567 1.0
Er Er1 1 0.00000000 0.00000000 0.74076100 1.0
Er Er2 1 0.00000000 0.00000000 0.25923900 1.0
Er Er3 1 0.66666667 0.33333333 0.07409433 1.0
Er Er4 1 0.66666667 0.33333333 0.59257233 1.0
Er Er5 1 0.33333333 0.66666667 0.40742767 1.0
O O6 1 0.66666667 0.33333333 0.71168533 1.0
O O7 1 0.66666667 0.33333333 0.95498133 1.0
O O8 1 0.33333333 0.66666667 0.04501867 1.0
O O9 1 0.33333333 0.66666667 0.28831467 1.0
O O10 1 0.00000000 0.00000000 0.37835200 1.0
O O11 1 0.00000000 0.00000000 0.62164800 1.0
F F12 1 0.33333333 0.66666667 0.79640367 1.0
F F13 1 0.00000000 0.00000000 0.87026300 1.0
F F14 1 0.00000000 0.00000000 0.12973700 1.0
F F15 1 0.66666667 0.33333333 0.20359633 1.0
F F16 1 0.66666667 0.33333333 0.46307033 1.0
F F17 1 0.33333333 0.66666667 0.53692967 1.0
| [
[
1.3723614842142062,
0.8382981124227974,
2.0446990696881615
],
[
3.9214464853204944,
2.3953901537053603,
6.79757268678475
],
[
2.0029228328893933,
1.2234724228661207,
6.605096937704879
],
[
3.290885136645308,
2.0102158432620367,
2.237174818768032
],
[... | [
[
3.634542737690799,
0,
1.071711993236455
],
[
1.6592652318439016,
3.2336882661281576,
1.071711993236455
],
[
0,
0,
6.69884777
]
] | [
68,
68,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.289013 | 5.173 | 0 | 166 | 166 | [
"Er",
"F",
"O"
] |
mp-1104319 | mp-1104319 | Lu(Al2Cr)4 | # generated using pymatgen
data_Lu(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06497200
_cell_length_b 6.75858643
_cell_length_c 6.75858643
_cell_angle_alpha 81.92872144
_cell_angle_beta 67.99382853
_cell_angle_gamma 67.99382853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(Al2Cr)4
_chemical_formula_sum 'Lu1 Al8 Cr4'
_cell_volume 198.87615208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.66548700 0.33451300 1
Al Al2 1 0.00000000 0.33451300 0.66548700 1
Al Al3 1 0.66548700 0.33451300 0.33451300 1
Al Al4 1 0.33451300 0.66548700 0.66548700 1
Al Al5 1 0.50000000 0.22138600 0.77861400 1
Al Al6 1 0.50000000 0.77861400 0.22138600 1
Al Al7 1 0.72138600 0.77861400 0.77861400 1
Al Al8 1 0.27861400 0.22138600 0.22138600 1
Cr Cr9 1 0.50000000 0.50000000 0.00000000 1
Cr Cr10 1 0.00000000 0.50000000 0.00000000 1
Cr Cr11 1 0.00000000 0.00000000 0.50000000 1
Cr Cr12 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Lu(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86171600
_cell_length_b 8.86171600
_cell_length_c 5.06497200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(Al2Cr)4
_chemical_formula_sum 'Lu2 Al16 Cr8'
_cell_volume 397.75230379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.33451300 0.00000000 0.00000000 1.0
Al Al3 1 0.66548700 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.16548700 0.50000000 1.0
Al Al5 1 0.50000000 0.83451300 0.50000000 1.0
Al Al6 1 0.77861400 0.00000000 0.50000000 1.0
Al Al7 1 0.22138600 0.00000000 0.50000000 1.0
Al Al8 1 0.50000000 0.72138600 0.00000000 1.0
Al Al9 1 0.50000000 0.27861400 0.00000000 1.0
Al Al10 1 0.83451300 0.50000000 0.50000000 1.0
Al Al11 1 0.16548700 0.50000000 0.50000000 1.0
Al Al12 1 0.00000000 0.66548700 0.00000000 1.0
Al Al13 1 0.00000000 0.33451300 0.00000000 1.0
Al Al14 1 0.27861400 0.50000000 0.00000000 1.0
Al Al15 1 0.72138600 0.50000000 0.00000000 1.0
Al Al16 1 0.00000000 0.22138600 0.50000000 1.0
Al Al17 1 0.00000000 0.77861400 0.50000000 1.0
Cr Cr18 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr19 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr20 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr21 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr22 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr23 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr24 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr25 1 0.75000000 0.25000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.9105267217544313,
2.096118494257547,
3.841280367438009
],
[
3.133407073447527,
4.17006097935797,
5.764122660447519
],
[
1.562548789524916,
4.17006097935797,
2.892341501506559
],
[
0.7854291417117809,
2.096118494257547,
4.81... | [
[
4.695955863965262,
0,
1.8978777316977695
],
[
2.3479779312366973,
6.2661794736155185,
0.9489388655994225
],
[
0,
0,
6.758586430588336
]
] | [
71,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.208588 | 0 | 0.006259 | 139 | 139 | [
"Al",
"Cr",
"Lu"
] |
mp-2789 | mp-2789 | NO2 | # generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10229859
_cell_length_b 7.10229859
_cell_length_c 7.10229859
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N6 O12'
_cell_volume 275.78769708
_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
N N0 1 0.00000000 0.38720300 0.38720300 1
N N1 1 0.61279700 0.00000000 0.61279700 1
N N2 1 0.61279700 0.61279700 0.00000000 1
N N3 1 0.38720300 0.38720300 0.00000000 1
N N4 1 0.38720300 0.00000000 0.38720300 1
N N5 1 0.00000000 0.61279700 0.61279700 1
O O6 1 0.86460800 0.19500400 0.33039600 1
O O7 1 0.66960400 0.13539200 0.80499600 1
O O8 1 0.53421300 0.66960400 0.86460800 1
O O9 1 0.66960400 0.86460800 0.53421300 1
O O10 1 0.46578700 0.33039600 0.13539200 1
O O11 1 0.33039600 0.86460800 0.19500400 1
O O12 1 0.19500400 0.33039500 0.86460800 1
O O13 1 0.80499600 0.66960400 0.13539200 1
O O14 1 0.33039500 0.13539200 0.46578700 1
O O15 1 0.86460800 0.53421300 0.66960400 1
O O16 1 0.13539200 0.46578700 0.33039600 1
O O17 1 0.13539200 0.80499600 0.66960400 1
| # generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20102801
_cell_length_b 8.20102801
_cell_length_c 8.20102801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N12 O24'
_cell_volume 551.57539538
_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
N N0 1 0.00000000 0.00000000 0.38720300 1.0
N N1 1 0.61279700 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.61279700 0.00000000 1.0
N N3 1 0.00000000 0.38720300 0.00000000 1.0
N N4 1 0.38720300 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.00000000 0.61279700 1.0
N N6 1 0.50000000 0.50000000 0.88720300 1.0
N N7 1 0.11279700 0.50000000 0.50000000 1.0
N N8 1 0.50000000 0.11279700 0.50000000 1.0
N N9 1 0.50000000 0.88720300 0.50000000 1.0
N N10 1 0.88720300 0.50000000 0.50000000 1.0
N N11 1 0.50000000 0.50000000 0.11279700 1.0
O O12 1 0.50000000 0.36460800 0.83039600 1.0
O O13 1 0.66960400 0.00000000 0.13539200 1.0
O O14 1 0.36460800 0.16960400 0.50000000 1.0
O O15 1 0.16960400 0.50000000 0.36460800 1.0
O O16 1 0.13539200 0.33039600 0.00000000 1.0
O O17 1 0.83039600 0.50000000 0.36460800 1.0
O O18 1 0.36460800 0.83039600 0.50000000 1.0
O O19 1 0.13539200 0.66960400 0.00000000 1.0
O O20 1 0.33039600 0.00000000 0.13539200 1.0
O O21 1 0.50000000 0.36460800 0.16960400 1.0
O O22 1 0.00000000 0.13539200 0.33039600 1.0
O O23 1 0.00000000 0.13539200 0.66960400 1.0
O O24 1 0.00000000 0.86460800 0.33039600 1.0
O O25 1 0.16960400 0.50000000 0.63539200 1.0
O O26 1 0.86460800 0.66960400 0.00000000 1.0
O O27 1 0.66960400 0.00000000 0.86460800 1.0
O O28 1 0.63539200 0.83039600 0.50000000 1.0
O O29 1 0.33039600 0.00000000 0.86460800 1.0
O O30 1 0.86460800 0.33039600 0.00000000 1.0
O O31 1 0.63539200 0.16960400 0.50000000 1.0
O O32 1 0.83039600 0.50000000 0.63539200 1.0
O O33 1 0.00000000 0.86460800 0.66960400 1.0
O O34 1 0.50000000 0.63539200 0.83039600 1.0
O O35 1 0.50000000 0.63539200 0.16960400 1.0
| [
[
0.7553012694606268,
5.799002515302115,
0.534078649252423
],
[
1.2963771972612883,
2.2453911709325243,
5.268944375834273
],
[
-2.0516784667219166,
3.553611344369592,
2.9015115130257634
],
[
-1.296377197261289,
2.2453911709325256,
1.8333542141657264
],
... | [
[
6.696111327966411,
0,
-2.36743286438298
],
[
-3.3480556639832058,
5.799002515302116,
-2.3674328628085104
],
[
0,
0,
7.10229859
]
] | [
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.68628 | 2.8607 | 0 | 204 | 204 | [
"N",
"O"
] |
mp-1216513 | mp-1216513 | V9Ga4Fe3 | # generated using pymatgen
data_V9Ga4Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66502500
_cell_length_b 4.70032100
_cell_length_c 9.41577178
_cell_angle_alpha 89.70266920
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V9Ga4Fe3
_chemical_formula_sum 'V9 Ga4 Fe3'
_cell_volume 206.45793046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.74976800 0.50062300 1
V V1 1 0.75042900 0.00222700 0.24775700 1
V V2 1 0.74968700 0.99868400 0.75112700 1
V V3 1 0.00000000 0.49670800 0.12141400 1
V V4 1 0.00000000 0.49721800 0.62564100 1
V V5 1 0.50000000 0.25736200 0.00172100 1
V V6 1 0.50000000 0.24797500 0.50048100 1
V V7 1 0.24957100 0.00222700 0.24775700 1
V V8 1 0.25031300 0.99868400 0.75112700 1
Ga Ga9 1 0.50000000 0.50155100 0.24907300 1
Ga Ga10 1 0.50000000 0.50094800 0.75382900 1
Ga Ga11 1 0.00000000 0.99531600 0.99885000 1
Ga Ga12 1 0.00000000 0.99965200 0.49917200 1
Fe Fe13 1 0.00000000 0.49926100 0.37339400 1
Fe Fe14 1 0.00000000 0.50043600 0.87589200 1
Fe Fe15 1 0.50000000 0.75198200 0.00214200 1
| # generated using pymatgen
data_V9Ga4Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70032100
_cell_length_b 4.66502500
_cell_length_c 9.41577178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29733080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V9Ga4Fe3
_chemical_formula_sum 'V9 Ga4 Fe3'
_cell_volume 206.45793040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25023200 0.50000000 0.50062300 1.0
V V1 1 0.99777300 0.24957100 0.24775700 1.0
V V2 1 0.00131600 0.25031300 0.75112700 1.0
V V3 1 0.50329200 0.00000000 0.12141400 1.0
V V4 1 0.50278200 0.00000000 0.62564100 1.0
V V5 1 0.74263800 0.50000000 0.00172100 1.0
V V6 1 0.75202500 0.50000000 0.50048100 1.0
V V7 1 0.99777300 0.75042900 0.24775700 1.0
V V8 1 0.00131600 0.74968700 0.75112700 1.0
Ga Ga9 1 0.49844900 0.50000000 0.24907300 1.0
Ga Ga10 1 0.49905200 0.50000000 0.75382900 1.0
Ga Ga11 1 0.00468400 0.00000000 0.99885000 1.0
Ga Ga12 1 0.00034800 0.00000000 0.49917200 1.0
Fe Fe13 1 0.50073900 0.00000000 0.37339400 1.0
Fe Fe14 1 0.49956400 0.00000000 0.87589200 1.0
Fe Fe15 1 0.24801800 0.50000000 0.00214200 1.0
| [
[
2.3325125,
3.5241028231498337,
4.732040064206583
],
[
3.500770045725,
0.010467473921472615,
2.3328776893091865
],
[
3.4973085971749995,
4.6940721714377895,
7.0968000532916
],
[
-1.429564258056395e-16,
2.334655606909214,
1.1553220887935505
],
[
-1... | [
[
4.665025,
0,
2.8565039670961905e-16
],
[
-2.878077780217744e-16,
4.7002577105849195,
0.02439174302936643
],
[
0,
0,
9.41577178
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
26,
26,
26
] | [
1,
1,
1
] | -0.224452 | 0 | 0 | 6 | 6 | [
"Fe",
"Ga",
"V"
] |
mp-1206523 | mp-1206523 | Rb2MnF4 | # generated using pymatgen
data_Rb2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67668198
_cell_length_b 7.67668198
_cell_length_c 7.67668198
_cell_angle_alpha 147.30067114
_cell_angle_beta 147.30067114
_cell_angle_gamma 46.91879487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnF4
_chemical_formula_sum 'Rb2 Mn1 F4'
_cell_volume 131.54201836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35268100 0.35268100 0.00000000 1
Rb Rb1 1 0.64731900 0.64731900 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.15308000 0.15308000 0.00000000 1
F F4 1 0.84692000 0.84692000 0.00000000 1
F F5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Rb2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32195000
_cell_length_b 4.32195000
_cell_length_c 14.08429200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnF4
_chemical_formula_sum 'Rb4 Mn2 F8'
_cell_volume 263.08403695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64731900 1.0
Rb Rb1 1 0.50000000 0.50000000 0.85268100 1.0
Rb Rb2 1 0.50000000 0.50000000 0.14731900 1.0
Rb Rb3 1 0.00000000 0.00000000 0.35268100 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.00000000 0.00000000 0.84692000 1.0
F F7 1 0.50000000 0.50000000 0.65308000 1.0
F F8 1 0.50000000 0.00000000 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.00000000 1.0
F F10 1 0.50000000 0.50000000 0.34692000 1.0
F F11 1 0.00000000 0.00000000 0.15308000 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
1.3367551663768231,
1.4572041382750356,
4.556680301730148
],
[
2.4535118635363924,
2.6745867386790256,
0.6867561871699281
],
[
0,
0,
0
],
[
0.5802140769391151,
0.6324945474441278,
1.9778117352192235
],
[
3.210052952974101,
3.4992963295099337,... | [
[
4.147177462728141,
0,
-1.2166227456676504
],
[
-0.3569104328149252,
4.131790876954062,
-1.2166227454322736
],
[
0,
0,
7.67668198
]
] | [
37,
37,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.985956 | 3.2206 | 0 | 139 | 139 | [
"F",
"Mn",
"Rb"
] |
mp-865829 | mp-865829 | Lu2CuIr | # generated using pymatgen
data_Lu2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76139402
_cell_length_b 4.76139402
_cell_length_c 4.76139402
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuIr
_chemical_formula_sum 'Lu2 Cu1 Ir1'
_cell_volume 76.32861268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Lu2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73362800
_cell_length_b 6.73362800
_cell_length_c 6.73362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuIr
_chemical_formula_sum 'Lu8 Cu4 Ir4'
_cell_volume 305.31445057
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.123488178747312,
2.9157464533347914,
7.14209103
],
[
1.3744960595824371,
0.9719154844449305,
2.3806970099999996
],
[
2.748992119164875,
1.9438309688898605,
4.761394019999999
],
[
0,
0,
0
]
] | [
[
4.123488178747312,
0,
2.3806970099999996
],
[
1.3744960595824367,
3.887661937779722,
2.3806970099999996
],
[
0,
0,
4.76139402
]
] | [
71,
71,
29,
77
] | [
1,
1,
1
] | -0.698039 | 0 | 0 | 225 | 225 | [
"Cu",
"Ir",
"Lu"
] |
mp-1027547 | mp-1027547 | TeMo2Se2S | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34499059
_cell_length_b 3.34499059
_cell_length_c 38.03378300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001173
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2Se2S
_chemical_formula_sum 'Te2 Mo4 Se4 S2'
_cell_volume 368.54447608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.70743100 1
Te Te1 1 0.33333300 0.66666700 0.60771100 1
Mo Mo2 1 0.33333300 0.66666700 0.09392500 1
Mo Mo3 1 0.33333300 0.66666700 0.46963100 1
Mo Mo4 1 0.66666700 0.33333300 0.28180500 1
Mo Mo5 1 0.66666700 0.33333300 0.65759600 1
Se Se6 1 0.33333300 0.66666700 0.32564500 1
Se Se7 1 0.66666700 0.33333300 0.42576200 1
Se Se8 1 0.66666700 0.33333300 0.51349000 1
Se Se9 1 0.33333300 0.66666700 0.23790600 1
S S10 1 0.66666700 0.33333300 0.05405100 1
S S11 1 0.66666700 0.33333300 0.13379400 1
| # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34499059
_cell_length_b 3.34499059
_cell_length_c 38.03378300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2Se2S
_chemical_formula_sum 'Te2 Mo4 Se4 S2'
_cell_volume 368.54451899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.70743100 1.0
Te Te1 1 0.33333333 0.66666667 0.60771100 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09392500 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46963100 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28180500 1.0
Mo Mo5 1 0.66666667 0.33333333 0.65759600 1.0
Se Se6 1 0.33333333 0.66666667 0.32564500 1.0
Se Se7 1 0.66666667 0.33333333 0.42576200 1.0
Se Se8 1 0.66666667 0.33333333 0.51349000 1.0
Se Se9 1 0.33333333 0.66666667 0.23790600 1.0
S S10 1 0.66666667 0.33333333 0.05405100 1.0
S S11 1 0.66666667 0.33333333 0.13379400 1.0
| [
[
1.6724949984684356,
0.9656156658541521,
11.127505858527
],
[
1.6724949984684356,
0.9656156658541521,
14.920234699287004
],
[
1.6724949984684356,
0.9656156658541521,
34.461459931725
],
[
1.6724949984684356,
0.9656156658541521,
20.171939455927003
],
[
... | [
[
3.344989996936871,
0,
9.475585469944619e-16
],
[
-1.6724949984684347,
2.8968469975624562,
2.048216009610758e-16
],
[
0,
0,
38.033783
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.892988 | 0.3249 | 0.04044 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mvc-14195 | mvc-14195 | MgSnF4 | # generated using pymatgen
data_MgSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13862067
_cell_length_b 7.13862067
_cell_length_c 5.08475360
_cell_angle_alpha 72.69187798
_cell_angle_beta 72.69187798
_cell_angle_gamma 45.58924295
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnF4
_chemical_formula_sum 'Mg2 Sn2 F8'
_cell_volume 175.19562456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31312500 0.68687500 0.50000000 1
Mg Mg1 1 0.84724400 0.15275600 0.00000000 1
Sn Sn2 1 0.92797900 0.48032700 0.27852100 1
Sn Sn3 1 0.51967300 0.07202100 0.72147900 1
F F4 1 0.01016900 0.26487700 0.68663100 1
F F5 1 0.25300700 0.45027200 0.47042400 1
F F6 1 0.00326300 0.86435900 0.78851800 1
F F7 1 0.53388600 0.36066200 0.79171100 1
F F8 1 0.63933800 0.46611400 0.20828900 1
F F9 1 0.13564100 0.99673700 0.21148200 1
F F10 1 0.54972800 0.74699300 0.52957600 1
F F11 1 0.73512300 0.98983100 0.31336900 1
| # generated using pymatgen
data_MgSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16218201
_cell_length_b 5.53141800
_cell_length_c 5.08475360
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.82715748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnF4
_chemical_formula_sum 'Mg4 Sn4 F16'
_cell_volume 350.39124920
_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 0.68687500 0.50000000 1.0
Mg Mg1 1 0.00000000 0.15275600 0.00000000 1.0
Mg Mg2 1 0.50000000 0.18687500 0.50000000 1.0
Mg Mg3 1 0.50000000 0.65275600 0.00000000 1.0
Sn Sn4 1 0.29584700 0.77617400 0.27852100 1.0
Sn Sn5 1 0.20415300 0.27617400 0.72147900 1.0
Sn Sn6 1 0.79584700 0.27617400 0.27852100 1.0
Sn Sn7 1 0.70415300 0.77617400 0.72147900 1.0
F F8 1 0.36247700 0.62735400 0.68663100 1.0
F F9 1 0.14836050 0.59863250 0.47042400 1.0
F F10 1 0.06618900 0.93054800 0.78851800 1.0
F F11 1 0.05272600 0.41338800 0.79171100 1.0
F F12 1 0.44727400 0.91338800 0.20828900 1.0
F F13 1 0.43381100 0.43054800 0.21148200 1.0
F F14 1 0.35163950 0.09863250 0.52957600 1.0
F F15 1 0.13752300 0.12735400 0.31336900 1.0
F F16 1 0.86247700 0.12735400 0.68663100 1.0
F F17 1 0.64836050 0.09863250 0.47042400 1.0
F F18 1 0.56618900 0.43054800 0.78851800 1.0
F F19 1 0.55272600 0.91338800 0.79171100 1.0
F F20 1 0.94727400 0.41338800 0.20828900 1.0
F F21 1 0.93381100 0.93054800 0.21148200 1.0
F F22 1 0.85163950 0.59863250 0.52957600 1.0
F F23 1 0.63752300 0.62735400 0.31336900 1.0
| [
[
1.9685501706766786,
3.4724927541938766,
-2.2283781736297072
],
[
4.752496511801263,
0.77225711106044,
5.298493540823411
],
[
3.181657498206663,
2.428290485377517,
0.7939565216656157
],
[
1.3039861162489799,
0.3641017661871479,
3.6481985748147836
],
[... | [
[
4.85450901752442,
0,
-1.5127661324497739
],
[
-0.667813413045359,
5.055494455605279,
-2.1430320035011032
],
[
0,
0,
7.13862067
]
] | [
12,
12,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.154902 | 3.8915 | 0.044634 | 5 | 5 | [
"F",
"Mg",
"Sn"
] |
mp-1215452 | mp-1215452 | ZnSnSb2 | # generated using pymatgen
data_ZnSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56330400
_cell_length_b 4.56330400
_cell_length_c 6.30398500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnSb2
_chemical_formula_sum 'Zn1 Sn1 Sb2'
_cell_volume 131.27256601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.00000000 0.50000000 0.22211100 1
Sb Sb3 1 0.50000000 0.00000000 0.77788900 1
| # generated using pymatgen
data_ZnSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56330400
_cell_length_b 4.56330400
_cell_length_c 6.30398500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnSb2
_chemical_formula_sum 'Zn1 Sn1 Sb2'
_cell_volume 131.27256601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.00000000 0.50000000 0.22211100 1.0
Sb Sb3 1 0.50000000 0.00000000 0.77788900 1.0
| [
[
0,
0,
0
],
[
2.281652,
2.281652,
3.1519925000000004
],
[
-1.3971089092840783e-16,
2.281652,
1.4001844123350002
],
[
2.281652,
0,
4.903800587665001
]
] | [
[
4.563304,
0,
2.7942178185681566e-16
],
[
-2.7942178185681566e-16,
4.563304,
2.7942178185681566e-16
],
[
0,
0,
6.303985
]
] | [
30,
50,
51,
51
] | [
1,
1,
1
] | -0.157769 | 0 | 0.00156 | 115 | 115 | [
"Sb",
"Sn",
"Zn"
] |
mp-1214224 | mp-1214224 | BaYbCuTe3 | # generated using pymatgen
data_BaYbCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75071789
_cell_length_b 7.75071789
_cell_length_c 11.65004100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.80564553
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYbCuTe3
_chemical_formula_sum 'Ba2 Yb2 Cu2 Te6'
_cell_volume 383.16001691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25186200 0.74813800 0.25000000 1
Ba Ba1 1 0.74813800 0.25186200 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.53490700 0.46509300 0.25000000 1
Cu Cu5 1 0.46509300 0.53490700 0.75000000 1
Te Te6 1 0.63971900 0.36028100 0.06478200 1
Te Te7 1 0.36028100 0.63971900 0.93521800 1
Te Te8 1 0.36028100 0.63971900 0.56478200 1
Te Te9 1 0.63971900 0.36028100 0.43521800 1
Te Te10 1 0.93511700 0.06488300 0.25000000 1
Te Te11 1 0.06488300 0.93511700 0.75000000 1
| # generated using pymatgen
data_BaYbCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42784800
_cell_length_b 14.85559401
_cell_length_c 11.65004100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYbCuTe3
_chemical_formula_sum 'Ba4 Yb4 Cu4 Te12'
_cell_volume 766.32003456
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.24813800 0.75000000 1.0
Ba Ba1 1 0.00000000 0.25186200 0.25000000 1.0
Ba Ba2 1 0.00000000 0.74813800 0.75000000 1.0
Ba Ba3 1 0.50000000 0.75186200 0.25000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb6 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.46509300 0.75000000 1.0
Cu Cu9 1 0.50000000 0.03490700 0.25000000 1.0
Cu Cu10 1 0.50000000 0.96509300 0.75000000 1.0
Cu Cu11 1 0.00000000 0.53490700 0.25000000 1.0
Te Te12 1 0.00000000 0.36028100 0.56478200 1.0
Te Te13 1 0.50000000 0.13971900 0.43521800 1.0
Te Te14 1 0.50000000 0.13971900 0.06478200 1.0
Te Te15 1 0.00000000 0.36028100 0.93521800 1.0
Te Te16 1 0.00000000 0.06488300 0.75000000 1.0
Te Te17 1 0.50000000 0.43511700 0.25000000 1.0
Te Te18 1 0.50000000 0.86028100 0.56478200 1.0
Te Te19 1 0.00000000 0.63971900 0.43521800 1.0
Te Te20 1 0.00000000 0.63971900 0.06478200 1.0
Te Te21 1 0.50000000 0.86028100 0.93521800 1.0
Te Te22 1 0.50000000 0.56488300 0.75000000 1.0
Te Te23 1 0.00000000 0.93511700 0.25000000 1.0
| [
[
2.2139240010151684,
3.686237385805559,
8.737530750000001
],
[
-1.1341032566794054e-15,
3.7415596178890778,
2.912510249999999
],
[
0,
0,
0
],
[
0,
0,
5.8250205
],
[
-2.112279646027835e-15,
6.909232783678698,
8.737530750000001
],
[
... | [
[
4.427848002030339,
0,
1.2543072544187887e-15
],
[
-2.2139240010151715,
7.427797003694637,
4.745945927541314e-16
],
[
0,
0,
11.650041
]
] | [
56,
56,
70,
70,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.321995 | 0 | 0.063707 | 63 | 63 | [
"Ba",
"Cu",
"Te",
"Yb"
] |
mp-9047 | mp-9047 | RbBS3 | # generated using pymatgen
data_RbBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10342500
_cell_length_b 5.87787500
_cell_length_c 7.25744339
_cell_angle_alpha 75.45391986
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBS3
_chemical_formula_sum 'Rb4 B4 S12'
_cell_volume 499.76219140
_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 0.91898900 0.29707300 0.25895000 1
Rb Rb1 1 0.41898900 0.20292700 0.74105000 1
Rb Rb2 1 0.08101100 0.70292700 0.74105000 1
Rb Rb3 1 0.58101100 0.79707300 0.25895000 1
B B4 1 0.76685400 0.30816500 0.71166800 1
B B5 1 0.26685400 0.19183500 0.28833200 1
B B6 1 0.23314600 0.69183500 0.28833200 1
B B7 1 0.73314600 0.80816500 0.71166800 1
S S8 1 0.82339800 0.82734800 0.93159200 1
S S9 1 0.32339800 0.67265200 0.06840800 1
S S10 1 0.17660200 0.17265200 0.06840800 1
S S11 1 0.67660200 0.32734800 0.93159200 1
S S12 1 0.59985400 0.64896500 0.81303100 1
S S13 1 0.09985400 0.85103500 0.18696900 1
S S14 1 0.40014600 0.35103500 0.18696900 1
S S15 1 0.90014600 0.14896500 0.81303100 1
S S16 1 0.80135500 0.61554700 0.56116700 1
S S17 1 0.30135500 0.88445300 0.43883300 1
S S18 1 0.19864500 0.38445300 0.43883300 1
S S19 1 0.69864500 0.11554700 0.56116700 1
| # generated using pymatgen
data_RbBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87787500
_cell_length_b 12.10342500
_cell_length_c 7.25744339
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.54608014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBS3
_chemical_formula_sum 'Rb4 B4 S12'
_cell_volume 499.76219161
_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 0.70292700 0.91898900 0.25895000 1.0
Rb Rb1 1 0.79707300 0.41898900 0.74105000 1.0
Rb Rb2 1 0.29707300 0.08101100 0.74105000 1.0
Rb Rb3 1 0.20292700 0.58101100 0.25895000 1.0
B B4 1 0.69183500 0.76685400 0.71166800 1.0
B B5 1 0.80816500 0.26685400 0.28833200 1.0
B B6 1 0.30816500 0.23314600 0.28833200 1.0
B B7 1 0.19183500 0.73314600 0.71166800 1.0
S S8 1 0.17265200 0.82339800 0.93159200 1.0
S S9 1 0.32734800 0.32339800 0.06840800 1.0
S S10 1 0.82734800 0.17660200 0.06840800 1.0
S S11 1 0.67265200 0.67660200 0.93159200 1.0
S S12 1 0.35103500 0.59985400 0.81303100 1.0
S S13 1 0.14896500 0.09985400 0.18696900 1.0
S S14 1 0.64896500 0.40014600 0.18696900 1.0
S S15 1 0.85103500 0.90014600 0.81303100 1.0
S S16 1 0.38445300 0.80135500 0.56116700 1.0
S S17 1 0.11554700 0.30135500 0.43883300 1.0
S S18 1 0.61554700 0.19864500 0.43883300 1.0
S S19 1 0.88445300 0.69864500 0.56116700 1.0
| [
[
3.6597110072369845,
1.81907532712348,
0.9805105626749997
],
[
3.334332491457681,
5.205737675863506,
7.0322230626749995
],
[
0.39539499145768087,
5.205737675863506,
11.122914437325
],
[
0.7207735072369835,
1.8190753271234805,
5.071201937324999
],
[
... | [
[
5.877875,
0,
3.5991604022691245e-16
],
[
-1.8227690013053364,
7.024813002986986,
4.443902408778308e-16
],
[
0,
0,
12.103425
]
] | [
37,
37,
37,
37,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.018013 | 2.3467 | 0 | 14 | 14 | [
"B",
"Rb",
"S"
] |
mp-554243 | mp-554243 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36282569
_cell_length_b 7.36282569
_cell_length_c 7.05100900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999720
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si6 O12'
_cell_volume 331.03274150
_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
Si Si0 1 0.53436900 0.76718500 0.41666700 1
Si Si1 1 0.46563100 0.23281500 0.91666700 1
Si Si2 1 0.23281500 0.46563100 0.75000000 1
Si Si3 1 0.76718500 0.23281500 0.58333300 1
Si Si4 1 0.76718500 0.53436900 0.25000000 1
Si Si5 1 0.23281500 0.76718500 0.08333300 1
O O6 1 0.61180700 0.38819300 0.08333300 1
O O7 1 0.00000000 0.68450100 0.16666700 1
O O8 1 0.77638500 0.38819300 0.41666700 1
O O9 1 0.68450100 0.68450100 0.33333300 1
O O10 1 0.31549900 0.31549900 0.83333300 1
O O11 1 0.61180700 0.22361500 0.75000000 1
O O12 1 0.22361500 0.61180700 0.91666700 1
O O13 1 0.31549900 0.00000000 0.00000000 1
O O14 1 0.00000000 0.31549900 0.66666700 1
O O15 1 0.38819300 0.77638500 0.25000000 1
O O16 1 0.38819300 0.61180700 0.58333300 1
O O17 1 0.68450100 0.00000000 0.50000000 1
| # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36282569
_cell_length_b 7.36282569
_cell_length_c 7.05100900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si6 O12'
_cell_volume 331.03273229
_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
Si Si0 1 0.53436800 0.76718400 0.41666667 1.0
Si Si1 1 0.46563200 0.23281600 0.91666667 1.0
Si Si2 1 0.23281600 0.46563200 0.75000000 1.0
Si Si3 1 0.76718400 0.23281600 0.58333333 1.0
Si Si4 1 0.76718400 0.53436800 0.25000000 1.0
Si Si5 1 0.23281600 0.76718400 0.08333333 1.0
O O6 1 0.61180700 0.38819300 0.08333333 1.0
O O7 1 0.00000000 0.68450050 0.16666667 1.0
O O8 1 0.77638600 0.38819300 0.41666667 1.0
O O9 1 0.68450050 0.68450050 0.33333333 1.0
O O10 1 0.31549950 0.31549950 0.83333333 1.0
O O11 1 0.61180700 0.22361400 0.75000000 1.0
O O12 1 0.22361400 0.61180700 0.91666667 1.0
O O13 1 0.31549950 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.31549950 0.66666667 1.0
O O15 1 0.38819300 0.77638600 0.25000000 1.0
O O16 1 0.38819300 0.61180700 0.58333333 1.0
O O17 1 0.68450050 0.00000000 0.50000000 1.0
| [
[
4.1130862329969995,
2.969046840839324,
0.0000035363178486784995
],
[
0.5875817329970004,
3.407347430245128,
3.6814089970727504
],
[
1.7627522500000008,
4.891874038861926,
-1.1101413267103437
],
[
2.9379227670029997,
1.4845202322225275,
2.5712643219786826... | [
[
7.051009,
0,
4.3174978013045896e-16
],
[
2.4412463518291056e-15,
6.376394271084452,
-3.681413156609402
],
[
0,
0,
7.36282569
]
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.257752 | 5.627 | 0.009428 | 179 | 179 | [
"O",
"Si"
] |
mp-1218338 | mp-1218338 | SrCu4Ag | # generated using pymatgen
data_SrCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17832300
_cell_length_b 5.02229520
_cell_length_c 5.54458114
_cell_angle_alpha 116.92997263
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu4Ag
_chemical_formula_sum 'Sr1 Cu4 Ag1'
_cell_volume 103.73466766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998000 0.00000000 1
Cu Cu1 1 0.00000000 0.30784700 0.61573800 1
Cu Cu2 1 0.00000000 0.69210900 0.38426200 1
Cu Cu3 1 0.50000000 0.49998000 0.50000000 1
Cu Cu4 1 0.50000000 0.99998000 0.50000000 1
Ag Ag5 1 0.50000000 0.50000400 0.00000000 1
| # generated using pymatgen
data_SrCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02229520
_cell_length_b 9.88666161
_cell_length_c 4.17832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu4Ag
_chemical_formula_sum 'Sr2 Cu8 Ag2'
_cell_volume 207.46933528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.30786900 0.00000000 1.0
Cu Cu3 1 0.00000000 0.19213100 0.00000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.80786900 0.00000000 1.0
Cu Cu7 1 0.50000000 0.69213100 0.00000000 1.0
Cu Cu8 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.50000000 1.0
Ag Ag10 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-2.7417341217130937e-16,
4.4775916184519415,
-2.2745578573512493
],
[
-8.440515051971146e-17,
1.3784407157798904,
2.7137794846729637
],
[
-1.897616813580999e-16,
3.099043438323921,
0.556298388456173
],
[
2.0891615,
2.2387510324142497,
1.6350343873578697
... | [
[
4.178323,
0,
2.558484943876883e-16
],
[
-2.7417889574922434e-16,
4.477681172075383,
-2.274603349418238
],
[
0,
0,
5.54458114
]
] | [
38,
29,
29,
29,
29,
47
] | [
1,
1,
1
] | -0.085122 | 0 | 0.021915 | 65 | 65 | [
"Ag",
"Cu",
"Sr"
] |
mp-1226621 | mp-1226621 | CeGa3Ag | # generated using pymatgen
data_CeGa3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34580800
_cell_length_b 4.34580800
_cell_length_c 6.22381247
_cell_angle_alpha 69.56604246
_cell_angle_beta 69.56604246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Ag
_chemical_formula_sum 'Ce1 Ga3 Ag1'
_cell_volume 102.21665094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.38671700 0.38671700 0.22656600 1
Ga Ga2 1 0.61328300 0.61328300 0.77343400 1
Ga Ga3 1 0.25000000 0.75000000 0.50000000 1
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_CeGa3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34580800
_cell_length_b 4.34580800
_cell_length_c 10.82456800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Ag
_chemical_formula_sum 'Ce2 Ga6 Ag2'
_cell_volume 204.43330181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.11328300 1.0
Ga Ga3 1 0.00000000 0.00000000 0.38671700 1.0
Ga Ga4 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.61328300 1.0
Ga Ga6 1 0.50000000 0.50000000 0.88671700 1.0
Ga Ga7 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag8 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.3562429555961493,
1.559600682847382,
3.6402223822242443
],
[
2.1508254060123377,
2.473324383408775,
-0.4508919540020812
],
[
0.5941267417515723,
3.0246937996921175,
1.5946652140432491
],
[
2.9129416198569147,
1.0082312665640392... | [
[
4.072349058909586,
0,
-1.5172410208210865
],
[
-0.5652806973010989,
4.032925066256157,
-1.5172410210924163
],
[
0,
0,
6.223812470135666
]
] | [
58,
31,
31,
31,
47
] | [
1,
1,
1
] | -0.422177 | 0 | 0.021124 | 119 | 119 | [
"Ag",
"Ce",
"Ga"
] |
mp-30181 | mp-30181 | PrAl3Ni2 | # generated using pymatgen
data_PrAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37164522
_cell_length_b 5.37164522
_cell_length_c 4.01709200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999044
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl3Ni2
_chemical_formula_sum 'Pr1 Al3 Ni2'
_cell_volume 100.38228901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.66666700 0.33333300 0.00000000 1
Ni Ni5 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_PrAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37164522
_cell_length_b 5.37164522
_cell_length_c 4.01709200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl3Ni2
_chemical_formula_sum 'Pr1 Al3 Ni2'
_cell_volume 100.38227919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni5 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.008546000000001,
2.3259908343880116,
1.3429109169003621
],
[
2.008546000000001,
2.325990834388012,
-1.342911693099639
],
[
2.008546,
5.2914054397326e-16,
2.6858226099999998
],
[
5.936810468352613e-16,
1.5506605562586744,
2.... | [
[
4.017092,
0,
2.4597594298402197e-16
],
[
1.781043140505784e-15,
4.651981668776024,
-2.6858233861992784
],
[
0,
0,
5.37164522
]
] | [
59,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.59967 | 0 | 0.001831 | 191 | 191 | [
"Pr",
"Al",
"Ni"
] |
mp-21085 | mp-21085 | PuPd3 | # generated using pymatgen
data_PuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15383400
_cell_length_b 4.15383400
_cell_length_c 4.15383400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPd3
_chemical_formula_sum 'Pu1 Pd3'
_cell_volume 71.67165126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_PuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15383400
_cell_length_b 4.15383400
_cell_length_c 4.15383400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPd3
_chemical_formula_sum 'Pu1 Pd3'
_cell_volume 71.67165126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2717448780723616e-16,
2.076917,
2.076917
],
[
2.076917,
2.076917,
2.543489756144723e-16
],
[
2.076917,
0,
2.076917
]
] | [
[
4.153834,
0,
2.543489756144723e-16
],
[
-2.543489756144723e-16,
4.153834,
2.543489756144723e-16
],
[
0,
0,
4.153834
]
] | [
94,
46,
46,
46
] | [
1,
1,
1
] | -0.600784 | 0 | 0 | 221 | 221 | [
"Pd",
"Pu"
] |
mp-754128 | mp-754128 | Ba3Hf2O7 | # generated using pymatgen
data_Ba3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39552457
_cell_length_b 11.39552457
_cell_length_c 11.39552457
_cell_angle_alpha 158.75258157
_cell_angle_beta 158.75258157
_cell_angle_gamma 30.22577834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Hf2O7
_chemical_formula_sum 'Ba3 Hf2 O7'
_cell_volume 194.22310442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.68578900 0.68578900 0.00000000 1
Ba Ba2 1 0.31421100 0.31421100 0.00000000 1
Hf Hf3 1 0.90340800 0.90340800 0.00000000 1
Hf Hf4 1 0.09659200 0.09659200 0.00000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.09563300 0.59563300 0.50000000 1
O O7 1 0.40436700 0.90436700 0.50000000 1
O O8 1 0.80847700 0.80847700 0.00000000 1
O O9 1 0.19152300 0.19152300 0.00000000 1
O O10 1 0.59563300 0.09563300 0.50000000 1
O O11 1 0.90436700 0.40436700 0.50000000 1
| # generated using pymatgen
data_Ba3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20171400
_cell_length_b 4.20171400
_cell_length_c 22.00279800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Hf2O7
_chemical_formula_sum 'Ba6 Hf4 O14'
_cell_volume 388.44620867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81421100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.68578900 1.0
Ba Ba3 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba4 1 0.00000000 0.00000000 0.31421100 1.0
Ba Ba5 1 0.50000000 0.50000000 0.18578900 1.0
Hf Hf6 1 0.50000000 0.50000000 0.59659200 1.0
Hf Hf7 1 0.00000000 0.00000000 0.90340800 1.0
Hf Hf8 1 0.00000000 0.00000000 0.09659200 1.0
Hf Hf9 1 0.50000000 0.50000000 0.40340800 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.00000000 0.50000000 0.90436700 1.0
O O12 1 0.00000000 0.50000000 0.59563300 1.0
O O13 1 0.50000000 0.50000000 0.69152300 1.0
O O14 1 0.00000000 0.00000000 0.80847700 1.0
O O15 1 0.50000000 0.00000000 0.90436700 1.0
O O16 1 0.50000000 0.00000000 0.59563300 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.40436700 1.0
O O19 1 0.50000000 0.00000000 0.09563300 1.0
O O20 1 0.00000000 0.00000000 0.19152300 1.0
O O21 1 0.50000000 0.50000000 0.30847700 1.0
O O22 1 0.00000000 0.50000000 0.40436700 1.0
O O23 1 0.00000000 0.50000000 0.09563300 1.0
| [
[
1.992197530521018,
2.0635680882109844,
-0.7746199144127306
],
[
2.7324543045169563,
2.830344591292245,
3.171874595701075
],
[
1.251940756525079,
1.2967915851297234,
6.674410145473463
],
[
3.599534373305864,
3.728487838869018,
7.7944958961895665
],
[
... | [
[
4.129693029484901,
0,
-0.7746199146026282
],
[
-0.14529796844286536,
4.127136176421969,
-0.774619914222833
],
[
0,
0,
11.39552457
]
] | [
56,
56,
56,
72,
72,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.643019 | 3.5977 | 0 | 139 | 139 | [
"Ba",
"Hf",
"O"
] |
mp-1106401 | mp-1106401 | Ce5AgPb3 | # generated using pymatgen
data_Ce5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70887081
_cell_length_b 9.70887081
_cell_length_c 6.62016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5AgPb3
_chemical_formula_sum 'Ce10 Ag2 Pb6'
_cell_volume 540.42654051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Ce Ce1 1 0.33333300 0.66666700 0.50000000 1
Ce Ce2 1 0.33333300 0.66666700 0.00000000 1
Ce Ce3 1 0.66666700 0.33333300 0.00000000 1
Ce Ce4 1 0.71671800 0.71671800 0.25000000 1
Ce Ce5 1 0.28328200 0.00000000 0.25000000 1
Ce Ce6 1 0.00000000 0.28328200 0.25000000 1
Ce Ce7 1 0.28328200 0.28328200 0.75000000 1
Ce Ce8 1 0.71671800 0.00000000 0.75000000 1
Ce Ce9 1 0.00000000 0.71671800 0.75000000 1
Ag Ag10 1 0.00000000 0.00000000 0.50000000 1
Ag Ag11 1 0.00000000 0.00000000 0.00000000 1
Pb Pb12 1 0.37178500 0.37178500 0.25000000 1
Pb Pb13 1 0.62821500 0.00000000 0.25000000 1
Pb Pb14 1 0.00000000 0.62821500 0.25000000 1
Pb Pb15 1 0.62821500 0.62821500 0.75000000 1
Pb Pb16 1 0.37178500 0.00000000 0.75000000 1
Pb Pb17 1 0.00000000 0.37178500 0.75000000 1
| # generated using pymatgen
data_Ce5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70887081
_cell_length_b 9.70887081
_cell_length_c 6.62016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5AgPb3
_chemical_formula_sum 'Ce10 Ag2 Pb6'
_cell_volume 540.42657040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Ce Ce1 1 0.33333333 0.66666667 0.50000000 1.0
Ce Ce2 1 0.33333333 0.66666667 0.00000000 1.0
Ce Ce3 1 0.66666667 0.33333333 0.00000000 1.0
Ce Ce4 1 0.71671800 0.71671800 0.25000000 1.0
Ce Ce5 1 0.28328200 0.00000000 0.25000000 1.0
Ce Ce6 1 0.00000000 0.28328200 0.25000000 1.0
Ce Ce7 1 0.28328200 0.28328200 0.75000000 1.0
Ce Ce8 1 0.71671800 0.00000000 0.75000000 1.0
Ce Ce9 1 0.00000000 0.71671800 0.75000000 1.0
Ag Ag10 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.37178500 0.37178500 0.25000000 1.0
Pb Pb13 1 0.62821500 0.00000000 0.25000000 1.0
Pb Pb14 1 0.00000000 0.62821500 0.25000000 1.0
Pb Pb15 1 0.62821500 0.62821500 0.75000000 1.0
Pb Pb16 1 0.37178500 0.00000000 0.75000000 1.0
Pb Pb17 1 0.00000000 0.37178500 0.75000000 1.0
| [
[
3.3100810000000007,
2.802709431379928,
4.8544356759974585
],
[
3.310081000000002,
5.605418862759854,
5.419949199293176e-7
],
[
6.620162000000001,
5.605418862759854,
5.419949199293176e-7
],
[
6.6201620000000005,
2.802709431379928,
4.8544356759974585
],
... | [
[
6.620162,
0,
4.05368010156847e-16
],
[
3.219109680350561e-15,
8.40812829413978,
-4.854434592007619
],
[
0,
0,
9.70887081
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
47,
47,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.364223 | 0 | 0 | 193 | 193 | [
"Ag",
"Ce",
"Pb"
] |
mp-1211440 | mp-1211440 | K2PbCl6 | # generated using pymatgen
data_K2PbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35371700
_cell_length_b 7.34560600
_cell_length_c 12.70293890
_cell_angle_alpha 55.19871786
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PbCl6
_chemical_formula_sum 'K4 Pb2 Cl12'
_cell_volume 563.44830431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04003600 0.73571800 0.75487300 1
K K1 1 0.95996400 0.26428200 0.24512700 1
K K2 1 0.54003600 0.26428200 0.74512700 1
K K3 1 0.45996400 0.73571800 0.25487300 1
Pb Pb4 1 0.50000000 0.00000000 0.50000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.29309800 0.69371200 0.52482000 1
Cl Cl7 1 0.70690200 0.30628800 0.47518000 1
Cl Cl8 1 0.79309800 0.30628800 0.97518000 1
Cl Cl9 1 0.20690200 0.69371200 0.02482000 1
Cl Cl10 1 0.78317100 0.77370700 0.52205600 1
Cl Cl11 1 0.21682900 0.22629300 0.47794400 1
Cl Cl12 1 0.28317100 0.22629300 0.97794400 1
Cl Cl13 1 0.71682900 0.77370700 0.02205600 1
Cl Cl14 1 0.49657400 0.80381300 0.74420100 1
Cl Cl15 1 0.50342600 0.19618700 0.25579900 1
Cl Cl16 1 0.99657400 0.19618700 0.75579900 1
Cl Cl17 1 0.00342600 0.80381300 0.24420100 1
| # generated using pymatgen
data_K2PbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34560600
_cell_length_b 7.35371700
_cell_length_c 12.70293890
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80128214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PbCl6
_chemical_formula_sum 'K4 Pb2 Cl12'
_cell_volume 563.44830416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26428200 0.95996400 0.75487300 1.0
K K1 1 0.73571800 0.04003600 0.24512700 1.0
K K2 1 0.73571800 0.45996400 0.74512700 1.0
K K3 1 0.26428200 0.54003600 0.25487300 1.0
Pb Pb4 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.30628800 0.70690200 0.52482000 1.0
Cl Cl7 1 0.69371200 0.29309800 0.47518000 1.0
Cl Cl8 1 0.69371200 0.20690200 0.97518000 1.0
Cl Cl9 1 0.30628800 0.79309800 0.02482000 1.0
Cl Cl10 1 0.22629300 0.21682900 0.52205600 1.0
Cl Cl11 1 0.77370700 0.78317100 0.47794400 1.0
Cl Cl12 1 0.77370700 0.71682900 0.97794400 1.0
Cl Cl13 1 0.22629300 0.28317100 0.02205600 1.0
Cl Cl14 1 0.19618700 0.50342600 0.74420100 1.0
Cl Cl15 1 0.80381300 0.49657400 0.25579900 1.0
Cl Cl16 1 0.80381300 0.00342600 0.75579900 1.0
Cl Cl17 1 0.19618700 0.99657400 0.24420100 1.0
| [
[
3.741760548626365,
7.059303586188,
2.5226839082513925
],
[
3.603536744170514,
0.29441341381199887,
7.841256673282449
],
[
7.276185390568954,
3.382445086188,
2.5919425805227574
],
[
0.06911190222792642,
3.9712719138119996,
7.771998001011087
],
[
3... | [
[
7.34529729279688,
0,
-0.06734380199277197
],
[
-4.502852992942738e-16,
7.353717,
4.502852992942738e-16
],
[
0,
0,
10.431284383526615
]
] | [
19,
19,
19,
19,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.68526 | 1.6065 | 0 | 14 | 14 | [
"Cl",
"K",
"Pb"
] |
mp-1221919 | mp-1221919 | Mn3B8Mo3 | # generated using pymatgen
data_Mn3B8Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04571700
_cell_length_b 3.12546000
_cell_length_c 13.18819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B8Mo3
_chemical_formula_sum 'Mn3 B8 Mo3'
_cell_volume 125.54191634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18976200 1
Mn Mn1 1 0.50000000 0.50000000 0.67649100 1
Mn Mn2 1 0.50000000 0.50000000 0.31325300 1
B B3 1 0.50000000 0.00000000 0.42480400 1
B B4 1 0.00000000 0.50000000 0.93887600 1
B B5 1 0.00000000 0.50000000 0.07799300 1
B B6 1 0.50000000 0.00000000 0.56393100 1
B B7 1 0.00000000 0.00000000 0.35068200 1
B B8 1 0.50000000 0.50000000 0.86256600 1
B B9 1 0.50000000 0.50000000 0.15111400 1
B B10 1 0.00000000 0.00000000 0.63694600 1
Mo Mo11 1 0.00000000 0.00000000 0.81195900 1
Mo Mo12 1 0.50000000 0.00000000 0.00752000 1
Mo Mo13 1 0.00000000 0.50000000 0.49410500 1
| # generated using pymatgen
data_Mn3B8Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04571700
_cell_length_b 3.12546000
_cell_length_c 13.18819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B8Mo3
_chemical_formula_sum 'Mn3 B8 Mo3'
_cell_volume 125.54191634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18976200 1.0
Mn Mn1 1 0.50000000 0.50000000 0.67649100 1.0
Mn Mn2 1 0.50000000 0.50000000 0.31325300 1.0
B B3 1 0.50000000 0.00000000 0.42480400 1.0
B B4 1 0.00000000 0.50000000 0.93887600 1.0
B B5 1 0.00000000 0.50000000 0.07799300 1.0
B B6 1 0.50000000 0.00000000 0.56393100 1.0
B B7 1 0.00000000 0.00000000 0.35068200 1.0
B B8 1 0.50000000 0.50000000 0.86256600 1.0
B B9 1 0.50000000 0.50000000 0.15111400 1.0
B B10 1 0.00000000 0.00000000 0.63694600 1.0
Mo Mo11 1 0.00000000 0.00000000 0.81195900 1.0
Mo Mo12 1 0.50000000 0.00000000 0.00752000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.49410500 1.0
| [
[
0,
0,
2.502617690304
],
[
1.5228585,
1.56273,
8.921693194272
],
[
1.5228585,
1.56273,
4.131240708576001
],
[
1.5228585,
0,
5.602396714368001
],
[
-9.568961462157717e-17,
1.56273,
12.382076952192001
],
[
-9.568961462157717e-17,
... | [
[
3.045717,
0,
1.8649637875793395e-16
],
[
-1.9137922924315433e-16,
3.12546,
1.9137922924315433e-16
],
[
0,
0,
13.188192
]
] | [
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42
] | [
1,
1,
1
] | -0.443288 | 0 | 0.027936 | 25 | 25 | [
"B",
"Mn",
"Mo"
] |
mp-862794 | mp-862794 | K2Pu2O5 | # generated using pymatgen
data_K2Pu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29789200
_cell_length_b 4.29789200
_cell_length_c 8.65958600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pu2O5
_chemical_formula_sum 'K2 Pu2 O5'
_cell_volume 159.95879572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Pu Pu2 1 0.50000000 0.50000000 0.74841100 1
Pu Pu3 1 0.50000000 0.50000000 0.25158900 1
O O4 1 0.00000000 0.50000000 0.78146000 1
O O5 1 0.00000000 0.50000000 0.21854000 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.50000000 0.00000000 0.78146000 1
O O8 1 0.50000000 0.00000000 0.21854000 1
| # generated using pymatgen
data_K2Pu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29789200
_cell_length_b 4.29789200
_cell_length_c 8.65958600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pu2O5
_chemical_formula_sum 'K2 Pu2 O5'
_cell_volume 159.95879572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.74841100 1.0
Pu Pu3 1 0.50000000 0.50000000 0.25158900 1.0
O O4 1 0.00000000 0.50000000 0.78146000 1.0
O O5 1 0.00000000 0.50000000 0.21854000 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.78146000 1.0
O O8 1 0.50000000 0.00000000 0.21854000 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.329793
],
[
2.148946,
2.148946,
6.480929417846
],
[
2.148946,
2.148946,
2.1786565821540003
],
[
-1.315849920220254e-16,
2.148946,
6.767120075559999
],
[
-1.315849920220254e-16,
2.148946,
1.89246592444
... | [
[
4.297892,
0,
2.631699840440508e-16
],
[
-2.631699840440508e-16,
4.297892,
2.631699840440508e-16
],
[
0,
0,
8.659586
]
] | [
19,
19,
94,
94,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.897531 | 0 | 0 | 123 | 123 | [
"K",
"O",
"Pu"
] |
mp-6015 | mp-6015 | LiSiNO | # generated using pymatgen
data_LiSiNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78148100
_cell_length_b 5.23137000
_cell_length_c 6.42681700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNO
_chemical_formula_sum 'Li4 Si4 N4 O4'
_cell_volume 160.75844835
_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 0.99913400 0.59715300 0.38571900 1
Li Li1 1 0.49913400 0.40284700 0.61428100 1
Li Li2 1 0.49913400 0.90284700 0.38571900 1
Li Li3 1 0.99913400 0.09715300 0.61428100 1
Si Si4 1 0.51173900 0.41905000 0.12006600 1
Si Si5 1 0.51173900 0.91905000 0.87993400 1
Si Si6 1 0.01173900 0.08095000 0.12006600 1
Si Si7 1 0.01173900 0.58095000 0.87993400 1
N N8 1 0.14789000 0.39063400 0.08443600 1
N N9 1 0.64789000 0.60936600 0.91556400 1
N N10 1 0.64789000 0.10936600 0.08443600 1
N N11 1 0.14789000 0.89063400 0.91556400 1
O O12 1 0.59123600 0.03844600 0.65559900 1
O O13 1 0.09123600 0.46155400 0.65559900 1
O O14 1 0.09123600 0.96155400 0.34440100 1
O O15 1 0.59123600 0.53844600 0.34440100 1
| # generated using pymatgen
data_LiSiNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78148100
_cell_length_b 5.23137000
_cell_length_c 6.42681700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNO
_chemical_formula_sum 'Li4 Si4 N4 O4'
_cell_volume 160.75844835
_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 0.99913400 0.59715300 0.38571900 1.0
Li Li1 1 0.49913400 0.40284700 0.61428100 1.0
Li Li2 1 0.49913400 0.90284700 0.38571900 1.0
Li Li3 1 0.99913400 0.09715300 0.61428100 1.0
Si Si4 1 0.51173900 0.41905000 0.12006600 1.0
Si Si5 1 0.51173900 0.91905000 0.87993400 1.0
Si Si6 1 0.01173900 0.08095000 0.12006600 1.0
Si Si7 1 0.01173900 0.58095000 0.87993400 1.0
N N8 1 0.14789000 0.39063400 0.08443600 1.0
N N9 1 0.64789000 0.60936600 0.91556400 1.0
N N10 1 0.64789000 0.10936600 0.08443600 1.0
N N11 1 0.14789000 0.89063400 0.91556400 1.0
O O12 1 0.59123600 0.03844600 0.65559900 1.0
O O13 1 0.09123600 0.46155400 0.65559900 1.0
O O14 1 0.09123600 0.96155400 0.34440100 1.0
O O15 1 0.59123600 0.53844600 0.34440100 1.0
| [
[
4.777340237454,
3.1239282896100002,
2.4789454264230004
],
[
2.3865997374540004,
2.1074417103900003,
3.947871573577
],
[
2.386599737454,
4.72312671039,
2.4789454264230004
],
[
4.777340237454,
0.50824328961,
3.947871573577
],
[
2.4468703054590004,
... | [
[
4.781481,
0,
2.927812700916943e-16
],
[
-3.2032902628277446e-16,
5.23137,
3.2032902628277446e-16
],
[
0,
0,
6.426817
]
] | [
3,
3,
3,
3,
14,
14,
14,
14,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.121241 | 5.2948 | 0 | 29 | 29 | [
"Li",
"N",
"O",
"Si"
] |
mp-556857 | mp-556857 | VCdO3 | # generated using pymatgen
data_VCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64511000
_cell_length_b 5.32889100
_cell_length_c 14.58033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCdO3
_chemical_formula_sum 'V4 Cd4 O12'
_cell_volume 283.21416984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.91771200 0.91910600 1
V V1 1 0.25000000 0.08228800 0.08089400 1
V V2 1 0.75000000 0.58228800 0.41910600 1
V V3 1 0.25000000 0.41771200 0.58089400 1
Cd Cd4 1 0.75000000 0.62995000 0.18046000 1
Cd Cd5 1 0.25000000 0.12995000 0.31954000 1
Cd Cd6 1 0.25000000 0.37005000 0.81954000 1
Cd Cd7 1 0.75000000 0.87005000 0.68046000 1
O O8 1 0.25000000 0.89007000 0.19270000 1
O O9 1 0.75000000 0.10993000 0.80730000 1
O O10 1 0.25000000 0.60993000 0.69270000 1
O O11 1 0.75000000 0.39007000 0.30730100 1
O O12 1 0.75000000 0.89267000 0.38930000 1
O O13 1 0.25000000 0.39267000 0.11070000 1
O O14 1 0.25000000 0.10733000 0.61070000 1
O O15 1 0.75000000 0.60733000 0.88930000 1
O O16 1 0.75000000 0.53893000 0.55578600 1
O O17 1 0.75000000 0.96107000 0.05578600 1
O O18 1 0.25000000 0.46107000 0.44421400 1
O O19 1 0.25000000 0.03893000 0.94421400 1
| # generated using pymatgen
data_VCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64511000
_cell_length_b 5.32889100
_cell_length_c 14.58033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCdO3
_chemical_formula_sum 'V4 Cd4 O12'
_cell_volume 283.21416984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.91771200 0.91910600 1.0
V V1 1 0.25000000 0.08228800 0.08089400 1.0
V V2 1 0.75000000 0.58228800 0.41910600 1.0
V V3 1 0.25000000 0.41771200 0.58089400 1.0
Cd Cd4 1 0.75000000 0.62995000 0.18046000 1.0
Cd Cd5 1 0.25000000 0.12995000 0.31954000 1.0
Cd Cd6 1 0.25000000 0.37005000 0.81954000 1.0
Cd Cd7 1 0.75000000 0.87005000 0.68046000 1.0
O O8 1 0.25000000 0.89007000 0.19270000 1.0
O O9 1 0.75000000 0.10993000 0.80730000 1.0
O O10 1 0.25000000 0.60993000 0.69270000 1.0
O O11 1 0.75000000 0.39007000 0.30730000 1.0
O O12 1 0.75000000 0.89267000 0.38930000 1.0
O O13 1 0.25000000 0.39267000 0.11070000 1.0
O O14 1 0.25000000 0.10733000 0.61070000 1.0
O O15 1 0.75000000 0.60733000 0.88930000 1.0
O O16 1 0.75000000 0.53893000 0.55578600 1.0
O O17 1 0.75000000 0.96107000 0.05578600 1.0
O O18 1 0.25000000 0.46107000 0.44421400 1.0
O O19 1 0.25000000 0.03893000 0.94421400 1.0
| [
[
2.7338324999999997,
4.890387217391999,
13.40087338051
],
[
0.9112775,
0.438503782608,
1.17946161949
],
[
2.7338325,
3.102949282608,
6.11070588051
],
[
0.9112774999999999,
2.225941717392,
8.46962911949
],
[
2.7338325,
3.35693488545,
2.6311... | [
[
3.64511,
0,
2.231986147020004e-16
],
[
-3.263004653077569e-16,
5.328891,
3.263004653077569e-16
],
[
0,
0,
14.580335
]
] | [
23,
23,
23,
23,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.079112 | 0 | 0 | 62 | 62 | [
"Cd",
"O",
"V"
] |
mp-1186536 | mp-1186536 | Pm3Tm | # generated using pymatgen
data_Pm3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28250806
_cell_length_b 6.28250806
_cell_length_c 6.28250806
_cell_angle_alpha 132.03067055
_cell_angle_beta 132.03067055
_cell_angle_gamma 70.18059040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Tm
_chemical_formula_sum 'Pm3 Tm1'
_cell_volume 134.10589983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.50000000 1
Pm Pm1 1 0.25000000 0.75000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10758000
_cell_length_b 5.10758000
_cell_length_c 10.28128801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Tm
_chemical_formula_sum 'Pm6 Tm2'
_cell_volume 268.21180032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.75000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pm Pm4 1 0.50000000 0.00000000 0.25000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.268993274813519,
1.1435568633402944,
1.0650630208681826
],
[
0.47385507578709385,
3.4306705900208834,
1.0650630207753982
],
[
1.8714241753003062,
2.2871137266805888,
-2.076191009178209
],
[
0,
0,
0
]
] | [
[
4.666562374326731,
0,
-2.076191009085425
],
[
-0.9237140237261188,
4.574227453361178,
-2.0761910092709934
],
[
0,
0,
6.28250806
]
] | [
61,
61,
61,
69
] | [
1,
1,
1
] | 0.018497 | 0 | 0.018497 | 139 | 139 | [
"Pm",
"Tm"
] |
mp-1105940 | mp-1105940 | Ba(InP)2 | # generated using pymatgen
data_Ba(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25092200
_cell_length_b 10.16417700
_cell_length_c 13.14184385
_cell_angle_alpha 85.38147959
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(InP)2
_chemical_formula_sum 'Ba4 In8 P8'
_cell_volume 565.97750073
_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 0.25000000 0.43895900 0.84602800 1
Ba Ba1 1 0.75000000 0.56104100 0.15397200 1
Ba Ba2 1 0.25000000 0.84008900 0.40885300 1
Ba Ba3 1 0.75000000 0.15991100 0.59114700 1
In In4 1 0.75000000 0.55227400 0.59496500 1
In In5 1 0.25000000 0.44772600 0.40503500 1
In In6 1 0.25000000 0.04378200 0.83509800 1
In In7 1 0.75000000 0.95621800 0.16490200 1
In In8 1 0.75000000 0.18901600 0.03543900 1
In In9 1 0.25000000 0.81098400 0.96456100 1
In In10 1 0.75000000 0.77223400 0.71687400 1
In In11 1 0.25000000 0.22776600 0.28312600 1
P P12 1 0.75000000 0.19972900 0.83394600 1
P P13 1 0.25000000 0.80027100 0.16605400 1
P P14 1 0.25000000 0.39215800 0.60685600 1
P P15 1 0.75000000 0.60784200 0.39314400 1
P P16 1 0.25000000 0.92141500 0.66166200 1
P P17 1 0.75000000 0.07858500 0.33833800 1
P P18 1 0.75000000 0.67062100 0.91059700 1
P P19 1 0.25000000 0.32937900 0.08940300 1
| # generated using pymatgen
data_Ba(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16417700
_cell_length_b 4.25092200
_cell_length_c 13.14184385
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.61852041
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(InP)2
_chemical_formula_sum 'Ba4 In8 P8'
_cell_volume 565.97750092
_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 0.43895900 0.25000000 0.15397200 1.0
Ba Ba1 1 0.56104100 0.75000000 0.84602800 1.0
Ba Ba2 1 0.84008900 0.25000000 0.59114700 1.0
Ba Ba3 1 0.15991100 0.75000000 0.40885300 1.0
In In4 1 0.55227400 0.75000000 0.40503500 1.0
In In5 1 0.44772600 0.25000000 0.59496500 1.0
In In6 1 0.04378200 0.25000000 0.16490200 1.0
In In7 1 0.95621800 0.75000000 0.83509800 1.0
In In8 1 0.18901600 0.75000000 0.96456100 1.0
In In9 1 0.81098400 0.25000000 0.03543900 1.0
In In10 1 0.77223400 0.75000000 0.28312600 1.0
In In11 1 0.22776600 0.25000000 0.71687400 1.0
P P12 1 0.19972900 0.75000000 0.16605400 1.0
P P13 1 0.80027100 0.25000000 0.83394600 1.0
P P14 1 0.39215800 0.25000000 0.39314400 1.0
P P15 1 0.60784200 0.75000000 0.60685600 1.0
P P16 1 0.92141500 0.25000000 0.33833800 1.0
P P17 1 0.07858500 0.75000000 0.66166200 1.0
P P18 1 0.67062100 0.75000000 0.08940300 1.0
P P19 1 0.32937900 0.25000000 0.91059700 1.0
| [
[
3.1881915,
5.68400339093193,
10.659194563159458
],
[
1.0627304999999998,
4.447169537484942,
1.6642183601019587
],
[
3.1881915000000003,
1.6200859941560706,
5.242206175678357
],
[
1.0627304999999996,
8.5110869342608,
7.081206747583061
],
[
1.06273... | [
[
4.250922,
0,
2.602939010362533e-16
],
[
-6.20355424919702e-16,
10.131172928416872,
-0.8184309267385828
],
[
0,
0,
13.14184385
]
] | [
56,
56,
56,
56,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.561069 | 0.3237 | 0 | 11 | 11 | [
"Ba",
"In",
"P"
] |
mp-640159 | mp-640159 | V2GaSn2 | # generated using pymatgen
data_V2GaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83975677
_cell_length_b 9.83975677
_cell_length_c 6.75201400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.87921291
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2GaSn2
_chemical_formula_sum 'V8 Ga4 Sn8'
_cell_volume 357.20489575
_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 0.57391800 0.42608200 0.47178400 1
V V1 1 0.42608200 0.57391800 0.52821600 1
V V2 1 0.07391800 0.92608200 0.02821600 1
V V3 1 0.90883500 0.59116500 0.75000000 1
V V4 1 0.40883500 0.09116500 0.75000000 1
V V5 1 0.59116500 0.90883500 0.25000000 1
V V6 1 0.92608200 0.07391800 0.97178400 1
V V7 1 0.09116500 0.40883500 0.25000000 1
Ga Ga8 1 0.76814500 0.73185500 0.75000000 1
Ga Ga9 1 0.73185500 0.76814500 0.25000000 1
Ga Ga10 1 0.23185500 0.26814500 0.25000000 1
Ga Ga11 1 0.26814500 0.23185500 0.75000000 1
Sn Sn12 1 0.72172800 0.27827200 0.42228400 1
Sn Sn13 1 0.38865200 0.61134800 0.92300400 1
Sn Sn14 1 0.27827200 0.72172800 0.57771600 1
Sn Sn15 1 0.22172800 0.77827200 0.07771600 1
Sn Sn16 1 0.77827200 0.22172800 0.92228400 1
Sn Sn17 1 0.88865200 0.11134800 0.57699600 1
Sn Sn18 1 0.61134800 0.38865200 0.07699600 1
Sn Sn19 1 0.11134800 0.88865200 0.42300400 1
| # generated using pymatgen
data_V2GaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60917000
_cell_length_b 18.86320400
_cell_length_c 6.75201400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2GaSn2
_chemical_formula_sum 'V16 Ga8 Sn16'
_cell_volume 714.40979143
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.92608200 0.47178400 1.0
V V1 1 0.00000000 0.57391800 0.52821600 1.0
V V2 1 0.00000000 0.92608200 0.02821600 1.0
V V3 1 0.75000000 0.84116500 0.75000000 1.0
V V4 1 0.25000000 0.84116500 0.75000000 1.0
V V5 1 0.25000000 0.65883500 0.25000000 1.0
V V6 1 0.50000000 0.57391800 0.97178400 1.0
V V7 1 0.75000000 0.65883500 0.25000000 1.0
V V8 1 0.00000000 0.42608200 0.47178400 1.0
V V9 1 0.50000000 0.07391800 0.52821600 1.0
V V10 1 0.50000000 0.42608200 0.02821600 1.0
V V11 1 0.25000000 0.34116500 0.75000000 1.0
V V12 1 0.75000000 0.34116500 0.75000000 1.0
V V13 1 0.75000000 0.15883500 0.25000000 1.0
V V14 1 0.00000000 0.07391800 0.97178400 1.0
V V15 1 0.25000000 0.15883500 0.25000000 1.0
Ga Ga16 1 0.75000000 0.98185500 0.75000000 1.0
Ga Ga17 1 0.25000000 0.51814500 0.25000000 1.0
Ga Ga18 1 0.75000000 0.51814500 0.25000000 1.0
Ga Ga19 1 0.25000000 0.98185500 0.75000000 1.0
Ga Ga20 1 0.25000000 0.48185500 0.75000000 1.0
Ga Ga21 1 0.75000000 0.01814500 0.25000000 1.0
Ga Ga22 1 0.25000000 0.01814500 0.25000000 1.0
Ga Ga23 1 0.75000000 0.48185500 0.75000000 1.0
Sn Sn24 1 0.50000000 0.77827200 0.42228400 1.0
Sn Sn25 1 0.00000000 0.61134800 0.92300400 1.0
Sn Sn26 1 0.00000000 0.72172800 0.57771600 1.0
Sn Sn27 1 0.00000000 0.77827200 0.07771600 1.0
Sn Sn28 1 0.50000000 0.72172800 0.92228400 1.0
Sn Sn29 1 0.50000000 0.61134800 0.57699600 1.0
Sn Sn30 1 0.50000000 0.88865200 0.07699600 1.0
Sn Sn31 1 0.00000000 0.88865200 0.42300400 1.0
Sn Sn32 1 0.00000000 0.27827200 0.42228400 1.0
Sn Sn33 1 0.50000000 0.11134800 0.92300400 1.0
Sn Sn34 1 0.50000000 0.22172800 0.57771600 1.0
Sn Sn35 1 0.50000000 0.27827200 0.07771600 1.0
Sn Sn36 1 0.00000000 0.22172800 0.92228400 1.0
Sn Sn37 1 0.00000000 0.11134800 0.57699600 1.0
Sn Sn38 1 0.00000000 0.38865200 0.07699600 1.0
Sn Sn39 1 0.50000000 0.38865200 0.42300400 1.0
| [
[
3.085670518435654,
3.1854921729759997,
0.537114043619788
],
[
2.2908301636054285,
3.5665218270240002,
7.703884300559917
],
[
0.39742017741511343,
0.190514827024,
1.336493256529936
],
[
4.886351997362806,
5.0640105,
1.6727879191955113
],
[
2.19810... | [
[
5.3765006820410814,
0,
-1.5987584258202954
],
[
1.0858066644333744e-15,
6.752014,
4.1344161664490586e-16
],
[
0,
0,
9.83975677
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.124901 | 0 | 0 | 64 | 64 | [
"Ga",
"Sn",
"V"
] |
mp-1179336 | mp-1179336 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27887300
_cell_length_b 4.29929100
_cell_length_c 11.98585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn4 Se4'
_cell_volume 220.49328422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50926500 0.25000000 0.37259100 1
Sn Sn1 1 0.00926500 0.75000000 0.12740900 1
Sn Sn2 1 0.49073500 0.75000000 0.62740900 1
Sn Sn3 1 0.99073500 0.25000000 0.87259100 1
Se Se4 1 0.49526900 0.75000000 0.85602900 1
Se Se5 1 0.00473100 0.75000000 0.35602900 1
Se Se6 1 0.99526900 0.25000000 0.64397100 1
Se Se7 1 0.50473100 0.25000000 0.14397100 1
| # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27887300
_cell_length_b 4.29929100
_cell_length_c 11.98585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn4 Se4'
_cell_volume 220.49328422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50926500 0.25000000 0.62740900 1.0
Sn Sn1 1 0.00926500 0.75000000 0.87259100 1.0
Sn Sn2 1 0.49073500 0.75000000 0.37259100 1.0
Sn Sn3 1 0.99073500 0.25000000 0.12740900 1.0
Se Se4 1 0.49526900 0.75000000 0.14397100 1.0
Se Se5 1 0.00473100 0.75000000 0.64397100 1.0
Se Se6 1 0.99526900 0.25000000 0.35602900 1.0
Se Se7 1 0.50473100 0.25000000 0.85602900 1.0
| [
[
2.179080258345,
1.07482275,
4.465822818078
],
[
0.03964375834499981,
3.22446825,
1.5271061819220002
],
[
2.099792741655,
3.22446825,
7.520035181922
],
[
4.239229241655,
1.07482275,
10.458751818078001
],
[
2.119193151837,
3.22446825,
10.26... | [
[
4.278873,
0,
2.6200540617040165e-16
],
[
-2.632556480876512e-16,
4.299291,
2.632556480876512e-16
],
[
0,
0,
11.985858
]
] | [
50,
50,
50,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.656875 | 0.3063 | 0.011674 | 62 | 62 | [
"Se",
"Sn"
] |
mp-15958 | mp-15958 | Nb3VS6 | # generated using pymatgen
data_Nb3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81327267
_cell_length_b 5.81327267
_cell_length_c 12.23019500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3VS6
_chemical_formula_sum 'Nb6 V2 S12'
_cell_volume 357.93598912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.50235800 1
Nb Nb1 1 0.66666700 0.33333300 0.00235800 1
Nb Nb2 1 0.66666700 0.33333300 0.49764200 1
Nb Nb3 1 0.33333300 0.66666700 0.99764200 1
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
V V6 1 0.66666700 0.33333300 0.75000000 1
V V7 1 0.33333300 0.66666700 0.25000000 1
S S8 1 0.66518200 0.66861400 0.37103300 1
S S9 1 0.33138600 0.99656900 0.37103300 1
S S10 1 0.00343100 0.33481800 0.37103300 1
S S11 1 0.99656900 0.66518200 0.87103300 1
S S12 1 0.33481800 0.00343100 0.62896700 1
S S13 1 0.33481800 0.33138600 0.87103300 1
S S14 1 0.66861400 0.00343100 0.87103300 1
S S15 1 0.33138600 0.33481800 0.12896700 1
S S16 1 0.66518200 0.99656900 0.12896700 1
S S17 1 0.66861400 0.66518200 0.62896700 1
S S18 1 0.99656900 0.33138600 0.62896700 1
S S19 1 0.00343100 0.66861400 0.12896700 1
| # generated using pymatgen
data_Nb3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81327267
_cell_length_b 5.81327267
_cell_length_c 12.23019500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3VS6
_chemical_formula_sum 'Nb6 V2 S12'
_cell_volume 357.93601696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.50235800 1.0
Nb Nb1 1 0.66666667 0.33333333 0.00235800 1.0
Nb Nb2 1 0.66666667 0.33333333 0.49764200 1.0
Nb Nb3 1 0.33333333 0.66666667 0.99764200 1.0
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1.0
V V6 1 0.66666667 0.33333333 0.75000000 1.0
V V7 1 0.33333333 0.66666667 0.25000000 1.0
S S8 1 0.66518200 0.66861400 0.37103300 1.0
S S9 1 0.33138600 0.99656800 0.37103300 1.0
S S10 1 0.00343200 0.33481800 0.37103300 1.0
S S11 1 0.99656800 0.66518200 0.87103300 1.0
S S12 1 0.33481800 0.00343200 0.62896700 1.0
S S13 1 0.33481800 0.33138600 0.87103300 1.0
S S14 1 0.66861400 0.00343200 0.87103300 1.0
S S15 1 0.33138600 0.33481800 0.12896700 1.0
S S16 1 0.66518200 0.99656800 0.12896700 1.0
S S17 1 0.66861400 0.66518200 0.62896700 1.0
S S18 1 0.99656800 0.33138600 0.62896700 1.0
S S19 1 0.00343200 0.66861400 0.12896700 1.0
| [
[
2.906636001981844,
1.6781473345379667,
6.086258700190002
],
[
-9.345519919362518e-16,
3.3562946690759348,
12.201356200190002
],
[
-9.345519919362518e-16,
3.3562946690759348,
6.143936299810002
],
[
2.906636001981844,
1.6781473345379667,
0.0288387998100022... | [
[
5.8132720039636885,
0,
1.6467659330532148e-15
],
[
-2.906636001981844,
5.0344420036139,
3.559602883943144e-16
],
[
0,
0,
12.230195
]
] | [
41,
41,
41,
41,
41,
41,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.461994 | 0 | 0 | 182 | 182 | [
"Nb",
"S",
"V"
] |
mp-1103983 | mp-1103983 | U(CoGe)6 | # generated using pymatgen
data_U(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09557300
_cell_length_b 5.09557354
_cell_length_c 7.88386500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(CoGe)6
_chemical_formula_sum 'U1 Co6 Ge6'
_cell_volume 177.27843092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.74992000 1
Co Co2 1 0.50000000 0.00000000 0.74992000 1
Co Co3 1 0.00000000 0.50000000 0.74992000 1
Co Co4 1 0.50000000 0.50000000 0.25008000 1
Co Co5 1 0.50000000 0.00000000 0.25008000 1
Co Co6 1 0.00000000 0.50000000 0.25008000 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
Ge Ge8 1 0.33333300 0.66666700 0.00000000 1
Ge Ge9 1 0.66666700 0.33333300 0.50000000 1
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.65373300 1
Ge Ge12 1 0.00000000 0.00000000 0.34626700 1
| # generated using pymatgen
data_U(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09557327
_cell_length_b 5.09557327
_cell_length_c 7.88386500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(CoGe)6
_chemical_formula_sum 'U1 Co6 Ge6'
_cell_volume 177.27843625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.74992000 1.0
Co Co2 1 0.50000000 0.00000000 0.74992000 1.0
Co Co3 1 0.00000000 0.50000000 0.74992000 1.0
Co Co4 1 0.50000000 0.50000000 0.25008000 1.0
Co Co5 1 0.50000000 0.00000000 0.25008000 1.0
Co Co6 1 0.00000000 0.50000000 0.25008000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge8 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.65373300 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34626700 1.0
| [
[
0,
0,
0
],
[
2.54778652024086,
8.403541125280693e-17,
1.9715969592000004
],
[
1.273892990120417,
2.2064479824605674,
1.9715969592000007
],
[
3.8216795103612773,
2.2064479824605674,
1.9715969592000013
],
[
2.54778652024086,
8.403541125280693e-... | [
[
5.09557304048172,
0,
1.4434583633327785e-15
],
[
-2.547787060240886,
4.412895964921135,
3.120138912790474e-16
],
[
0,
0,
7.883865
]
] | [
92,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.21577 | 0 | 0.052261 | 191 | 191 | [
"Co",
"Ge",
"U"
] |
mp-776983 | mp-776983 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31877400
_cell_length_b 4.69214600
_cell_length_c 4.69884462
_cell_angle_alpha 87.30069450
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.22924147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32664000 0.99173500 0.98350300 1
V V1 1 0.67336000 0.99173500 0.98350300 1
V V2 1 0.00000000 0.95693500 0.00736600 1
V V3 1 0.50000000 0.50012100 0.48886000 1
V V4 1 0.17529200 0.52530300 0.51409100 1
V V5 1 0.82470800 0.52530300 0.51409100 1
O O6 1 0.83144600 0.80417400 0.80716700 1
O O7 1 0.16855400 0.80417400 0.80716700 1
O O8 1 0.34428100 0.70225400 0.30021300 1
O O9 1 0.65571900 0.70225400 0.30021300 1
O O10 1 0.00000000 0.68665400 0.31816900 1
O O11 1 0.34247300 0.30730700 0.68852000 1
O O12 1 0.65752700 0.30730700 0.68852000 1
F F13 1 0.50000000 0.79962200 0.79274700 1
F F14 1 0.00000000 0.30022800 0.71676500 1
F F15 1 0.50000000 0.19817600 0.18449700 1
F F16 1 0.16462600 0.19835800 0.20230400 1
F F17 1 0.83537400 0.19835800 0.20230400 1
| # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69214600
_cell_length_b 9.31877400
_cell_length_c 4.69884462
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.69930550
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.22924136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00826500 0.67336000 0.98350300 1.0
V V1 1 0.00826500 0.32664000 0.98350300 1.0
V V2 1 0.04306500 0.00000000 0.00736600 1.0
V V3 1 0.49987900 0.50000000 0.48886000 1.0
V V4 1 0.47469700 0.82470800 0.51409100 1.0
V V5 1 0.47469700 0.17529200 0.51409100 1.0
O O6 1 0.19582600 0.16855400 0.80716700 1.0
O O7 1 0.19582600 0.83144600 0.80716700 1.0
O O8 1 0.29774600 0.65571900 0.30021300 1.0
O O9 1 0.29774600 0.34428100 0.30021300 1.0
O O10 1 0.31334600 0.00000000 0.31816900 1.0
O O11 1 0.69269300 0.65752700 0.68852000 1.0
O O12 1 0.69269300 0.34247300 0.68852000 1.0
F F13 1 0.20037800 0.50000000 0.79274700 1.0
F F14 1 0.69977200 0.00000000 0.71676500 1.0
F F15 1 0.80182400 0.50000000 0.18449700 1.0
F F16 1 0.80164200 0.83537400 0.20230400 1.0
F F17 1 0.80164200 0.16462600 0.20230400 1.0
| [
[
-0.17885780822108835,
4.616200167027934,
6.2748896606399995
],
[
-0.17885780822108835,
4.616200167027934,
3.0438843393599995
],
[
0.20043725271941473,
0.03457328592828668,
1.449240635338626e-17
],
[
2.237325910020616,
2.29452844948442,
4.659387
],
[
... | [
[
4.692146000000001,
0,
2.873110790016029e-16
],
[
-0.22128899953644088,
4.693630997595263,
2.8772125117868805e-16
],
[
0,
0,
9.318774
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.758877 | 0.2841 | 0.028355 | 6 | 6 | [
"F",
"O",
"V"
] |
mp-1634 | mp-1634 | MoSe2 | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694895
_cell_length_b 3.32694895
_cell_length_c 15.45142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997904
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo2 Se4'
_cell_volume 148.11242011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Mo Mo1 1 0.33333300 0.66666700 0.25000000 1
Se Se2 1 0.33333300 0.66666700 0.85825000 1
Se Se3 1 0.66666700 0.33333300 0.35825000 1
Se Se4 1 0.33333300 0.66666700 0.64175000 1
Se Se5 1 0.66666700 0.33333300 0.14175000 1
| # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694895
_cell_length_b 3.32694895
_cell_length_c 15.45142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo2 Se4'
_cell_volume 148.11238919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.25000000 1.0
Se Se2 1 0.33333333 0.66666667 0.85825000 1.0
Se Se3 1 0.66666667 0.33333333 0.35825000 1.0
Se Se4 1 0.33333333 0.66666667 0.64175000 1.0
Se Se5 1 0.66666667 0.33333333 0.14175000 1.0
| [
[
-8.646879501284689e-17,
1.920814669017972,
3.8628557499999987
],
[
1.6634750020058007,
0.9604073345089861,
11.58856725
],
[
1.6634750020058007,
0.9604073345089861,
2.1902392102500015
],
[
-8.646879501284689e-17,
1.920814669017972,
9.915950710250002
],
... | [
[
3.3269500040116013,
0,
9.424482329128915e-16
],
[
-1.6634750020058016,
2.881222003526958,
2.0371686912720736e-16
],
[
0,
0,
15.451423
]
] | [
42,
42,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.987538 | 1.4176 | 0.000185 | 194 | 194 | [
"Mo",
"Se"
] |
mp-1216726 | mp-1216726 | Tm2FeGe4 | # generated using pymatgen
data_Tm2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13431600
_cell_length_b 4.16611200
_cell_length_c 7.96375665
_cell_angle_alpha 74.83693680
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2FeGe4
_chemical_formula_sum 'Tm2 Fe1 Ge4'
_cell_volume 132.39247385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89805100 0.20389900 1
Tm Tm1 1 0.75000000 0.10312300 0.79375500 1
Fe Fe2 1 0.25000000 0.69470100 0.61059700 1
Ge Ge3 1 0.25000000 0.54613800 0.90772400 1
Ge Ge4 1 0.75000000 0.43384700 0.13230600 1
Ge Ge5 1 0.25000000 0.26148800 0.47702500 1
Ge Ge6 1 0.75000000 0.75965300 0.48069500 1
| # generated using pymatgen
data_Tm2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16611200
_cell_length_b 15.37300201
_cell_length_c 4.13431600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2FeGe4
_chemical_formula_sum 'Tm4 Fe2 Ge8'
_cell_volume 264.78494783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89805000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.60312200 0.50000000 1.0
Tm Tm2 1 0.50000000 0.39805000 0.00000000 1.0
Tm Tm3 1 0.00000000 0.10312200 0.50000000 1.0
Fe Fe4 1 0.00000000 0.69470100 0.00000000 1.0
Fe Fe5 1 0.50000000 0.19470100 0.00000000 1.0
Ge Ge6 1 0.00000000 0.54613750 0.00000000 1.0
Ge Ge7 1 0.50000000 0.93384650 0.50000000 1.0
Ge Ge8 1 0.50000000 0.76148700 0.00000000 1.0
Ge Ge9 1 0.00000000 0.75965200 0.50000000 1.0
Ge Ge10 1 0.50000000 0.04613750 0.00000000 1.0
Ge Ge11 1 0.00000000 0.43384650 0.50000000 1.0
Ge Ge12 1 0.00000000 0.26148700 0.00000000 1.0
Ge Ge13 1 0.50000000 0.25965200 0.50000000 1.0
| [
[
1.033579,
0.40994810081540556,
1.5127053229739635
],
[
3.100737,
3.606409345395972,
5.343928051552062
],
[
1.0335789999999998,
1.2276246717287067,
4.529957360640246
],
[
1.0335789999999996,
1.8250109360694609,
6.734311699285232
],
[
3.100737,
... | [
[
4.134316,
0,
2.531538428031844e-16
],
[
-2.4621953383036927e-16,
4.0210701404159455,
-1.0897174507179803
],
[
0,
0,
7.963756649491472
]
] | [
69,
69,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.548937 | 0 | 0.002562 | 38 | 38 | [
"Fe",
"Ge",
"Tm"
] |
mp-1114516 | mp-1114516 | Rb2TlNiF6 | # generated using pymatgen
data_Rb2TlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30431100
_cell_length_b 6.30431170
_cell_length_c 6.30431181
_cell_angle_alpha 59.99999952
_cell_angle_beta 59.99999900
_cell_angle_gamma 59.99999843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlNiF6
_chemical_formula_sum 'Rb2 Tl1 Ni1 F6'
_cell_volume 177.17318162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21801200 0.78198800 0.21801200 1
F F5 1 0.78198800 0.78198800 0.21801200 1
F F6 1 0.78198800 0.21801200 0.78198800 1
F F7 1 0.78198800 0.21801200 0.21801200 1
F F8 1 0.21801200 0.78198800 0.78198800 1
F F9 1 0.21801200 0.21801200 0.78198800 1
| # generated using pymatgen
data_Rb2TlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91564276
_cell_length_b 8.91564276
_cell_length_c 8.91564276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlNiF6
_chemical_formula_sum 'Rb8 Tl4 Ni4 F24'
_cell_volume 708.69272649
_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 0.25000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb2 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78198800 0.00000000 1.0
F F17 1 0.28198800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.21801200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71801200 1.0
F F20 1 0.00000000 0.50000000 0.28198800 1.0
F F21 1 0.71801200 0.50000000 0.00000000 1.0
F F22 1 0.00000000 0.28198800 0.50000000 1.0
F F23 1 0.28198800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.71801200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21801200 1.0
F F26 1 0.00000000 0.00000000 0.78198800 1.0
F F27 1 0.71801200 0.00000000 0.50000000 1.0
F F28 1 0.50000000 0.78198800 0.50000000 1.0
F F29 1 0.78198800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.21801200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21801200 1.0
F F32 1 0.50000000 0.50000000 0.78198800 1.0
F F33 1 0.21801200 0.50000000 0.50000000 1.0
F F34 1 0.50000000 0.28198800 0.00000000 1.0
F F35 1 0.78198800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.71801200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71801200 1.0
F F38 1 0.50000000 0.00000000 0.28198800 1.0
F F39 1 0.21801200 0.00000000 0.00000000 1.0
| [
[
5.4596936085877985,
3.8605867505633973,
9.456467625255913
],
[
1.8198978695292662,
1.286862250187799,
3.152155875085305
],
[
3.639795739058533,
2.5737245003755986,
6.3043117501706085
],
[
0,
0,
0
],
[
2.6134168957729424,
4.025243349199427,
... | [
[
5.459693825653691,
0,
3.152156300197669
],
[
1.8198976524633743,
5.147449000751196,
3.152155999748242
],
[
0,
0,
6.304311200395306
]
] | [
37,
37,
81,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.470659 | 0 | 0.079656 | 225 | 225 | [
"F",
"Ni",
"Rb",
"Tl"
] |
mp-1105811 | mp-1105811 | ScMnO3 | # generated using pymatgen
data_ScMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11673391
_cell_length_b 5.42253500
_cell_length_c 7.90438429
_cell_angle_alpha 89.99940596
_cell_angle_beta 94.15850618
_cell_angle_gamma 90.00043305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMnO3
_chemical_formula_sum 'Sc4 Mn4 O12'
_cell_volume 218.73503434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.02472600 0.92939500 0.23036400 1
Sc Sc1 1 0.52472100 0.57060800 0.73036600 1
Sc Sc2 1 0.97528200 0.07060600 0.76963300 1
Sc Sc3 1 0.47527900 0.42939700 0.26963700 1
Mn Mn4 1 0.00000100 0.50000700 0.50000300 1
Mn Mn5 1 0.49999900 0.00000200 0.00000000 1
Mn Mn6 1 0.50000500 0.00000200 0.49999500 1
Mn Mn7 1 0.99999900 0.49999700 0.99999800 1
O O8 1 0.20485500 0.18126200 0.40019900 1
O O9 1 0.70483900 0.31873500 0.90019900 1
O O10 1 0.79514600 0.81873500 0.59980400 1
O O11 1 0.29514500 0.68126700 0.09980100 1
O O12 1 0.84795000 0.57756600 0.27311300 1
O O13 1 0.34794300 0.92242600 0.77310200 1
O O14 1 0.15205500 0.42242200 0.72689800 1
O O15 1 0.65206400 0.07756800 0.22689500 1
O O16 1 0.31880000 0.68738000 0.44707000 1
O O17 1 0.81879600 0.81261500 0.94707500 1
O O18 1 0.68119600 0.31262900 0.55292400 1
O O19 1 0.18119900 0.18738000 0.05292600 1
| # generated using pymatgen
data_ScMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11673391
_cell_length_b 5.42253500
_cell_length_c 9.09914819
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.95613768
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMnO3
_chemical_formula_sum 'Sc4 Mn4 O12'
_cell_volume 218.73503420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.20564000 0.92939500 0.73036350 1.0
Sc Sc1 1 0.20564000 0.57060500 0.23036350 1.0
Sc Sc2 1 0.79436000 0.07060500 0.26963650 1.0
Sc Sc3 1 0.79436000 0.42939500 0.76963650 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.19534600 0.18126200 0.90019850 1.0
O O9 1 0.19534600 0.31873800 0.40019850 1.0
O O10 1 0.80465400 0.81873800 0.09980150 1.0
O O11 1 0.80465400 0.68126200 0.59980150 1.0
O O12 1 0.42516500 0.57756600 0.77311250 1.0
O O13 1 0.42516500 0.92243400 0.27311250 1.0
O O14 1 0.57483500 0.42243400 0.22688750 1.0
O O15 1 0.57483500 0.07756600 0.72688750 1.0
O O16 1 0.12827200 0.68738000 0.94706950 1.0
O O17 1 0.12827200 0.81262000 0.44706950 1.0
O O18 1 0.87172800 0.31262000 0.05293050 1.0
O O19 1 0.87172800 0.18738000 0.55293050 1.0
| [
[
0.1261858900741596,
0.3828580836455075,
6.092677127189315
],
[
2.6778050779866436,
2.3283931485406373,
2.3260098204821076
],
[
4.977154795579844,
5.03967149340178,
2.1828347269911497
],
[
2.425494781416503,
3.0941147383666516,
5.949451638810439
],
[
... | [
[
5.103262854727943,
0,
0.3710446621336807
],
[
0.00003700486022868841,
5.422534999582287,
0.00005622059283829107
],
[
0,
0,
7.90438429
]
] | [
21,
21,
21,
21,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.941352 | 1.8068 | 0.049974 | 14 | 14 | [
"Mn",
"O",
"Sc"
] |
mp-865959 | mp-865959 | LiHo2Ru | # generated using pymatgen
data_LiHo2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88916256
_cell_length_b 4.88916256
_cell_length_c 4.88916256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ru
_chemical_formula_sum 'Li1 Ho2 Ru1'
_cell_volume 82.63964333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiHo2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91432000
_cell_length_b 6.91432000
_cell_length_c 6.91432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ru
_chemical_formula_sum 'Li4 Ho8 Ru4'
_cell_volume 330.55857347
_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 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho5 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho8 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho9 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho10 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.8227593201278403,
1.995992256919923,
4.88916256
],
[
4.23413898019176,
2.993988385379885,
7.33374384
],
[
1.4113796600639197,
0.9979961284599618,
2.44458128
],
[
0,
0,
0
]
] | [
[
4.2341389801917595,
0,
2.4445812800000004
],
[
1.4113796600639197,
3.991984513839847,
2.44458128
],
[
0,
0,
4.889162559999999
]
] | [
3,
67,
67,
44
] | [
1,
1,
1
] | -0.303082 | 0 | 0 | 225 | 225 | [
"Ho",
"Li",
"Ru"
] |
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