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-1224893
|
mp-1224893
|
FeNiS4
|
# generated using pymatgen
data_FeNiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53734200
_cell_length_b 5.47688500
_cell_length_c 5.52387213
_cell_angle_alpha 89.62528421
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiS4
_chemical_formula_sum 'Fe2 Ni2 S8'
_cell_volume 167.52101608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.89289700 0.88116100 0.60457400 1
S S5 1 0.39289700 0.11883900 0.89542600 1
S S6 1 0.11877100 0.60609300 0.11905300 1
S S7 1 0.61877100 0.39390700 0.38094700 1
S S8 1 0.10710300 0.11883900 0.39542600 1
S S9 1 0.60710300 0.88116100 0.10457400 1
S S10 1 0.88122900 0.39390700 0.88094700 1
S S11 1 0.38122900 0.60609300 0.61905300 1
|
# generated using pymatgen
data_FeNiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47688500
_cell_length_b 5.53734200
_cell_length_c 5.52387213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37471579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiS4
_chemical_formula_sum 'Fe2 Ni2 S8'
_cell_volume 167.52101599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.11883900 0.10710300 0.60457400 1.0
S S5 1 0.88116100 0.60710300 0.89542600 1.0
S S6 1 0.39390700 0.88122900 0.11905300 1.0
S S7 1 0.60609300 0.38122900 0.38094700 1.0
S S8 1 0.88116100 0.89289700 0.39542600 1.0
S S9 1 0.11883900 0.39289700 0.10457400 1.0
S S10 1 0.60609300 0.11877100 0.88094700 1.0
S S11 1 0.39390700 0.61877100 0.61905300 1.0
|
[
[
2.7384425,
9.103879290961105e-19,
2.768671
],
[
2.7565055002000376,
2.761876998559396,
3.368010501862981e-16
],
[
0.018063000200037458,
2.761876998559396,
2.768671
],
[
0,
0,
0
],
[
4.847858304050876,
3.3395180490540963,
4.944276059774
],
[
0.6832156965492375,
4.946112946624092,
2.1756050597740004
],
[
3.3238025690306303,
0.6576194846189837,
0.6576756466820002
],
[
2.1711454311694074,
2.1042575139404125,
3.426346646682
],
[
0.6651526963492,
2.184235948064696,
0.5930659402260002
],
[
4.8297953038508386,
0.5776410504947006,
3.361736940226
],
[
2.189208431369445,
4.866134512499809,
4.879666353318
],
[
3.341865569230668,
3.41949648317838,
2.1109953533180006
]
] |
[
[
5.476885,
0,
3.353624842274076e-16
],
[
0.036126000400074916,
5.523753997118792,
3.382396161451886e-16
],
[
0,
0,
5.537342
]
] |
[
26,
26,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.685747
| 0
| 0.034388
| 14
| 14
|
[
"Fe",
"Ni",
"S"
] |
mp-8175
|
mp-8175
|
KTlO2
|
# generated using pymatgen
data_KTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50471057
_cell_length_b 6.50471057
_cell_length_c 6.50471002
_cell_angle_alpha 31.26960487
_cell_angle_beta 31.26960487
_cell_angle_gamma 31.26960848
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlO2
_chemical_formula_sum 'K1 Tl1 O2'
_cell_volume 65.80956713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.73219700 0.73219700 0.73219700 1
O O3 1 0.26780300 0.26780300 0.26780300 1
|
# generated using pymatgen
data_KTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50610173
_cell_length_b 3.50610173
_cell_length_c 18.54516295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlO2
_chemical_formula_sum 'K3 Tl3 O6'
_cell_volume 197.42871127
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 1.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.66666667 0.33333333 0.06553033 1.0
O O7 1 0.00000000 0.00000000 0.26780300 1.0
O O8 1 0.33333333 0.66666667 0.39886367 1.0
O O9 1 0.66666667 0.33333333 0.60113633 1.0
O O10 1 0.00000000 0.00000000 0.73219700 1.0
O O11 1 0.33333333 0.66666667 0.93446967 1.0
|
[
[
2.4661684691012216,
1.4982377815967332,
4.197265714712272
],
[
0,
0,
0
],
[
3.611442309141014,
2.1940104179435664,
6.609664138974603
],
[
1.320894629061429,
0.8024651452499,
1.7848672904499412
]
] |
[
[
3.3763724873295353,
0,
0.9449107047122709
],
[
1.555964450872908,
2.9964755631934668,
0.9449107047122709
],
[
0,
0,
6.50471002
]
] |
[
19,
81,
8,
8
] |
[
1,
1,
1
] | -1.39169
| 0.8868
| 0
| 166
| 166
|
[
"K",
"Tl",
"O"
] |
mp-867714
|
mp-867714
|
Li2Fe(PS3)2
|
# generated using pymatgen
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02431262
_cell_length_b 6.02431262
_cell_length_c 6.67518005
_cell_angle_alpha 89.84717604
_cell_angle_beta 89.84717604
_cell_angle_gamma 120.02576905
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe(PS3)2
_chemical_formula_sum 'Li2 Fe1 P2 S6'
_cell_volume 209.74402733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66414400 0.33585600 0.00000000 1
Li Li1 1 0.66455200 0.33544800 0.50000000 1
Fe Fe2 1 0.33778500 0.66221500 0.00000000 1
P P3 1 0.99605100 0.00198700 0.16657700 1
P P4 1 0.99801300 0.00394900 0.83342300 1
S S5 1 0.65727400 0.67863500 0.23989600 1
S S6 1 0.32136500 0.34272600 0.76010400 1
S S7 1 0.00811200 0.33760700 0.23684000 1
S S8 1 0.66239300 0.99188800 0.76316000 1
S S9 1 0.00737700 0.67773100 0.75942500 1
S S10 1 0.32226900 0.99262300 0.24057500 1
|
# generated using pymatgen
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02196600
_cell_length_b 10.43577001
_cell_length_c 6.67518005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.30576811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe(PS3)2
_chemical_formula_sum 'Li4 Fe2 P4 S12'
_cell_volume 419.48805490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83585600 0.00000000 1.0
Li Li1 1 0.50000000 0.83544800 0.50000000 1.0
Li Li2 1 0.00000000 0.33585600 0.00000000 1.0
Li Li3 1 0.00000000 0.33544800 0.50000000 1.0
Fe Fe4 1 0.00000000 0.66221500 0.00000000 1.0
Fe Fe5 1 0.50000000 0.16221500 0.00000000 1.0
P P6 1 0.49901900 0.50296800 0.83342300 1.0
P P7 1 0.50098100 0.50296800 0.16657700 1.0
P P8 1 0.99901900 0.00296800 0.83342300 1.0
P P9 1 0.00098100 0.00296800 0.16657700 1.0
S S10 1 0.16795450 0.51068050 0.76010400 1.0
S S11 1 0.83204550 0.51068050 0.23989600 1.0
S S12 1 0.67285950 0.66474750 0.76316000 1.0
S S13 1 0.32714050 0.66474750 0.23684000 1.0
S S14 1 0.84255400 0.83517700 0.24057500 1.0
S S15 1 0.15744600 0.83517700 0.75942500 1.0
S S16 1 0.66795450 0.01068050 0.76010400 1.0
S S17 1 0.33204550 0.01068050 0.23989600 1.0
S S18 1 0.17285950 0.16474750 0.76316000 1.0
S S19 1 0.82714050 0.16474750 0.23684000 1.0
S S20 1 0.34255400 0.33517700 0.24057500 1.0
S S21 1 0.65744600 0.33517700 0.75942500 1.0
|
[
[
6.021880251206105,
3.5049159712475872,
0.03213703442159562
],
[
6.021880251206105,
3.5006581770850027,
3.3697270594215953
],
[
3.0109401256030526,
1.6928384315776026,
6.691248567210797
],
[
6.027787715732538,
0.03097336537880086,
5.595417143663513
],
[
6.015972786679671,
0.03097336537880086,
1.1440369751796788
],
[
1.9995382389518568,
0.11145924155265877,
5.084502014388236
],
[
4.022342012254248,
0.11145924155265878,
1.62281507003336
],
[
4.980941041922743,
1.7192670191186457,
5.120812249677996
],
[
1.0409392092833618,
1.719267019118646,
1.5865048347436008
],
[
3.9590610836344493,
3.497830083413286,
1.6270098052610908
],
[
2.062819167571656,
3.497830083413286,
5.080307279160505
]
] |
[
[
6.021880251206105,
0,
0.03213703442159592
],
[
3.0109401256030526,
5.21788500316741,
0.01606851721079751
],
[
0,
0,
6.67518005
]
] |
[
3,
3,
26,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.842024
| 0
| 0.071658
| 5
| 5
|
[
"Fe",
"Li",
"P",
"S"
] |
mp-1223812
|
mp-1223812
|
K3ClO
|
# generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22443000
_cell_length_b 5.23107000
_cell_length_c 5.23381188
_cell_angle_alpha 89.42902645
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3ClO
_chemical_formula_sum 'K3 Cl1 O1'
_cell_volume 143.02962166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50006100 0.04176700 1
K K1 1 0.50000000 0.03249600 0.00203700 1
K K2 1 0.00000000 0.96907800 0.51674500 1
Cl Cl3 1 0.50000000 0.49827900 0.49693600 1
O O4 1 0.00000000 0.00008600 0.01481600 1
|
# generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23107000
_cell_length_b 5.22443000
_cell_length_c 5.23381188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57097355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3ClO
_chemical_formula_sum 'K3 Cl1 O1'
_cell_volume 143.02962169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49993900 0.00000000 0.04176700 1.0
K K1 1 0.96750400 0.50000000 0.00203700 1.0
K K2 1 0.03092200 0.00000000 0.51674500 1.0
Cl Cl3 1 0.50172100 0.50000000 0.49693600 1.0
O O4 1 0.99991400 0.00000000 0.01481600 1.0
|
[
[
-1.6012783797825252e-16,
2.6150860491325294,
0.1925394622381509
],
[
2.6122149999999995,
5.0608298470011714,
-0.039773428525134484
],
[
5.22443,
0.1617471147705536,
2.702934196986399
],
[
2.612215,
2.6244073530107106,
2.574715488543802
],
[
5.22443,
5.230360407434315,
0.025419963074097107
]
] |
[
[
5.22443,
0,
3.1990407384347034e-16
],
[
-3.202947519162388e-16,
5.230810257116427,
-0.052128676806188545
],
[
0,
0,
5.23381188
]
] |
[
19,
19,
19,
17,
8
] |
[
1,
1,
1
] | -1.634007
| 0.9897
| 0.018001
| 6
| 6
|
[
"Cl",
"K",
"O"
] |
mp-641069
|
mp-641069
|
Pr5NiPb3
|
# generated using pymatgen
data_Pr5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41590394
_cell_length_b 9.41590394
_cell_length_c 6.96527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5NiPb3
_chemical_formula_sum 'Pr10 Ni2 Pb6'
_cell_volume 534.80166783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76140000 0.75000000 1
Pr Pr1 1 0.23860000 0.00000000 0.25000000 1
Pr Pr2 1 0.33333300 0.66666700 0.50000000 1
Pr Pr3 1 0.66666700 0.33333300 0.50000000 1
Pr Pr4 1 0.76140000 0.76140000 0.25000000 1
Pr Pr5 1 0.00000000 0.23860000 0.25000000 1
Pr Pr6 1 0.23860000 0.23860000 0.75000000 1
Pr Pr7 1 0.76140000 0.00000000 0.75000000 1
Pr Pr8 1 0.33333300 0.66666700 0.00000000 1
Pr Pr9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.59731100 0.59731100 0.75000000 1
Pb Pb13 1 0.00000000 0.59731100 0.25000000 1
Pb Pb14 1 0.00000000 0.40268900 0.75000000 1
Pb Pb15 1 0.59731100 0.00000000 0.25000000 1
Pb Pb16 1 0.40268900 0.00000000 0.75000000 1
Pb Pb17 1 0.40268900 0.40268900 0.25000000 1
|
# generated using pymatgen
data_Pr5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41590394
_cell_length_b 9.41590394
_cell_length_c 6.96527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5NiPb3
_chemical_formula_sum 'Pr10 Ni2 Pb6'
_cell_volume 534.80166519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76140000 0.75000000 1.0
Pr Pr1 1 0.23860000 0.00000000 0.25000000 1.0
Pr Pr2 1 0.33333333 0.66666667 0.50000000 1.0
Pr Pr3 1 0.66666667 0.33333333 0.50000000 1.0
Pr Pr4 1 0.76140000 0.76140000 0.25000000 1.0
Pr Pr5 1 0.00000000 0.23860000 0.25000000 1.0
Pr Pr6 1 0.23860000 0.23860000 0.75000000 1.0
Pr Pr7 1 0.76140000 0.00000000 0.75000000 1.0
Pr Pr8 1 0.33333333 0.66666667 0.00000000 1.0
Pr Pr9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.59731100 0.59731100 0.75000000 1.0
Pb Pb13 1 0.00000000 0.59731100 0.25000000 1.0
Pb Pb14 1 0.00000000 0.40268900 0.75000000 1.0
Pb Pb15 1 0.59731100 0.00000000 0.25000000 1.0
Pb Pb16 1 0.40268900 0.00000000 0.75000000 1.0
Pb Pb17 1 0.40268900 0.40268900 0.25000000 1.0
|
[
[
1.741318000000003,
8.154412043679999,
2.4613172344106786
],
[
5.223954000000003,
6.208769330057952,
3.584634587696247
],
[
3.482636000000002,
5.436274695786666,
-3.7003547955695975e-8
],
[
3.4826360000000007,
2.7181373478933333,
4.707951951498225
],
[
5.223954000000001,
1.945642713622048,
8.29258658671443
],
[
5.2239540000000035,
8.154412043679999,
-2.4613173454213215
],
[
1.7413180000000024,
6.208769330057952,
5.831269267780247
],
[
1.7413180000000006,
1.9456427136220489,
1.1233173267984287
],
[
2.081315113905745e-15,
5.436274695786666,
-3.7003547955695975e-8
],
[
1.0406575569528728e-15,
2.7181373478933333,
4.707951951498225
],
[
0,
0,
0
],
[
3.482636,
0,
2.1324995149976707e-16
],
[
1.7413180000000006,
3.2836920314574547,
7.520063446801288
],
[
5.2239540000000035,
8.154412043679999,
0.9162709728000192
],
[
1.741318000000003,
8.154412043679999,
-0.9162710838106614
],
[
5.223954000000001,
3.2836920314574556,
1.8958404484959457
],
[
1.7413180000000017,
4.870720012222544,
2.81211146599873
],
[
5.223954000000002,
4.870720012222544,
-2.8121115323066093
]
] |
[
[
6.965272,
0,
4.2649990299953413e-16
],
[
3.121972670858618e-15,
8.154412043679999,
-4.707952025505322
],
[
0,
0,
9.41590394
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.489347
| 0
| 0.014965
| 193
| 193
|
[
"Ni",
"Pb",
"Pr"
] |
mp-22791
|
mp-22791
|
TlInTe2
|
# generated using pymatgen
data_TlInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16035788
_cell_length_b 7.16035788
_cell_length_c 7.16035788
_cell_angle_alpha 105.19503172
_cell_angle_beta 105.19503172
_cell_angle_gamma 118.41073440
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInTe2
_chemical_formula_sum 'Tl2 In2 Te4'
_cell_volume 277.37449418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.75000000 0.00000000 1
Tl Tl1 1 0.25000000 0.25000000 0.00000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.67913500 0.17913500 0.85827000 1
Te Te5 1 0.32086500 0.82086500 0.14173000 1
Te Te6 1 0.82086500 0.67913500 0.50000000 1
Te Te7 1 0.17913500 0.32086500 0.50000000 1
|
# generated using pymatgen
data_TlInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69855000
_cell_length_b 8.69855000
_cell_length_c 7.33166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInTe2
_chemical_formula_sum 'Tl4 In4 Te8'
_cell_volume 554.74898836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.25000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
In In6 1 0.50000000 0.00000000 0.75000000 1.0
In In7 1 0.00000000 0.50000000 0.75000000 1.0
Te Te8 1 0.17913500 0.67913500 0.00000000 1.0
Te Te9 1 0.32086500 0.82086500 0.50000000 1.0
Te Te10 1 0.17913500 0.32086500 0.50000000 1.0
Te Te11 1 0.32086500 0.17913500 0.00000000 1.0
Te Te12 1 0.67913500 0.17913500 0.50000000 1.0
Te Te13 1 0.82086500 0.32086500 0.00000000 1.0
Te Te14 1 0.67913500 0.82086500 0.00000000 1.0
Te Te15 1 0.82086500 0.67913500 0.50000000 1.0
|
[
[
0.7175136585572741,
1.4014967888958987,
-0.9383845850174608
],
[
2.1525409756718226,
4.204490366687696,
4.345204124947616
],
[
4.172526771555794,
1.4014967888958987,
1.7034097701281627
],
[
-1.3024721373266972,
4.204490366687697,
1.7034097698019919
],
[
1.4934852539131884,
1.004228509115467,
2.6417943550287664
],
[
1.3765693803159071,
4.601758646468127,
0.7650251849013876
],
[
-1.5058585589813425,
3.807222086907265,
4.534745681938642
],
[
4.3759131932104385,
1.7987650686763301,
-1.1279261420084863
]
] |
[
[
6.910026225997038,
0,
-1.8767691697087514
],
[
-4.039971591767942,
5.605987155583595,
-1.8767691703610931
],
[
0,
0,
7.160357879999999
]
] |
[
81,
81,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.574683
| 0.6499
| 0
| 140
| 140
|
[
"In",
"Te",
"Tl"
] |
mp-1110999
|
mp-1110999
|
RbAuBr3
|
# generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43699000
_cell_length_b 5.43699000
_cell_length_c 5.43699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuBr3
_chemical_formula_sum 'Rb1 Au1 Br3'
_cell_volume 160.72210163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.50000000 0.00000000 0.00000000 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43699000
_cell_length_b 5.43699000
_cell_length_c 5.43699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuBr3
_chemical_formula_sum 'Rb1 Au1 Br3'
_cell_volume 160.72210163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
Br Br2 1 0.50000000 0.00000000 0.00000000 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.718495,
2.718495,
2.7184950000000003
],
[
0,
0,
0
],
[
2.718495,
0,
1.6645981001240418e-16
],
[
0,
0,
2.718495
],
[
-1.6645981001240418e-16,
2.718495,
1.6645981001240418e-16
]
] |
[
[
5.43699,
0,
3.3291962002480836e-16
],
[
-3.3291962002480836e-16,
5.43699,
3.3291962002480836e-16
],
[
0,
0,
5.43699
]
] |
[
37,
79,
35,
35,
35
] |
[
1,
1,
1
] | -1.13891
| 0
| 0.046297
| 221
| 221
|
[
"Au",
"Br",
"Rb"
] |
mp-1290445
|
mp-1290445
|
Na2Li(NiO2)3
|
# generated using pymatgen
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.14375893
_cell_length_b 10.45455712
_cell_length_c 10.37107182
_cell_angle_alpha 16.68267691
_cell_angle_beta 15.44132561
_cell_angle_gamma 16.31614723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Li(NiO2)3
_chemical_formula_sum 'Na2 Li1 Ni3 O6'
_cell_volume 117.64751523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00454800 0.99620200 0.99702800 1
Na Na1 1 0.32886700 0.00359000 0.00309500 1
Li Li2 1 0.66668000 0.99981600 0.00012300 1
Ni Ni3 1 0.16663200 0.50013800 0.49993400 1
Ni Ni4 1 0.49759400 0.50535400 0.50081900 1
Ni Ni5 1 0.83567100 0.49484500 0.49913800 1
O O6 1 0.24858200 0.26535200 0.21378500 1
O O7 1 0.08466900 0.73477000 0.78611700 1
O O8 1 0.57748700 0.26775400 0.21394300 1
O O9 1 0.43429200 0.71320600 0.77792800 1
O O10 1 0.89901100 0.28674400 0.22218800 1
O O11 1 0.75596800 0.73223000 0.78590300 1
|
# generated using pymatgen
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02230504
_cell_length_b 6.20275343
_cell_length_c 6.73876941
_cell_angle_alpha 107.69718788
_cell_angle_beta 102.16528629
_cell_angle_gamma 86.49963884
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Li(NiO2)3
_chemical_formula_sum 'Na2 Li1 Ni3 O6'
_cell_volume 117.64751525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33478633 0.16882767 0.66905367 1.0
Na Na1 1 0.66521367 0.83117233 0.33094633 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.33162333 0.66283867 0.66808867 1.0
Ni Ni5 1 0.66837667 0.33716133 0.33191133 1.0
O O6 1 0.79557733 0.43888667 0.64302867 1.0
O O7 1 0.20442267 0.56111333 0.35697133 1.0
O O8 1 0.12464033 0.10742167 0.30339867 1.0
O O9 1 0.54543033 0.24117967 0.02644567 1.0
O O10 1 0.45456967 0.75882033 0.97355433 1.0
O O11 1 0.87535967 0.89257833 0.69660133 1.0
|
[
[
2.9307542257629096,
5.896055843068297,
2.532931129431991
],
[
1.9672770299639437,
1.9828391989533274,
5.535539347353303
],
[
0.9717379975252969,
3.9390969093049124,
3.714986141660004
],
[
0.9819306104772499,
0.9850849520262607,
2.7729670001821747
],
[
-0.0049168169381933755,
2.9768529311079086,
0.9600611391373076
],
[
1.9494445324512983,
4.902579846844672,
6.471486479272661
],
[
1.5745262920233272,
4.300226966381116,
8.293636832930197
],
[
0.3702080633671621,
3.5783430704075117,
5.875370645078947
],
[
0.6150781102314022,
0.34972926744842386,
4.53481141193407
],
[
2.309799695473205,
5.468514413654461,
4.6707311743313555
],
[
2.5885823944400657,
2.4106110866232866,
3.3973966996942835
],
[
1.3482861564244502,
1.6197138067193957,
1.011241266062045
]
] |
[
[
2.9544354066726437,
0,
0.6368981160245948
],
[
-0.019067358379135375,
5.909186054481354,
1.8855520839272673
],
[
0,
0,
6.738769407338596
]
] |
[
11,
11,
3,
28,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.374426
| 0.2254
| 0.016821
| 2
| 2
|
[
"Li",
"Na",
"Ni",
"O"
] |
mp-22301
|
mp-22301
|
Sr2DyCu3(PbO4)2
|
# generated using pymatgen
data_Sr2DyCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83396500
_cell_length_b 3.83396500
_cell_length_c 16.03081400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyCu3(PbO4)2
_chemical_formula_sum 'Sr2 Dy1 Cu3 Pb2 O8'
_cell_volume 235.64154579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77961600 1
Sr Sr1 1 0.00000000 0.00000000 0.22038400 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.89649500 1
Cu Cu5 1 0.50000000 0.50000000 0.10350500 1
Pb Pb6 1 0.50000000 0.50000000 0.38688600 1
Pb Pb7 1 0.50000000 0.50000000 0.61311400 1
O O8 1 0.00000000 0.50000000 0.90918300 1
O O9 1 0.50000000 0.00000000 0.09081700 1
O O10 1 0.00000000 0.50000000 0.09081700 1
O O11 1 0.50000000 0.00000000 0.90918300 1
O O12 1 0.00000000 0.00000000 0.38362900 1
O O13 1 0.50000000 0.50000000 0.74966000 1
O O14 1 0.50000000 0.50000000 0.25034000 1
O O15 1 0.00000000 0.00000000 0.61637100 1
|
# generated using pymatgen
data_Sr2DyCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83396500
_cell_length_b 3.83396500
_cell_length_c 16.03081400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyCu3(PbO4)2
_chemical_formula_sum 'Sr2 Dy1 Cu3 Pb2 O8'
_cell_volume 235.64154579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77961600 1.0
Sr Sr1 1 0.00000000 0.00000000 0.22038400 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.89649500 1.0
Cu Cu5 1 0.50000000 0.50000000 0.10350500 1.0
Pb Pb6 1 0.50000000 0.50000000 0.38688600 1.0
Pb Pb7 1 0.50000000 0.50000000 0.61311400 1.0
O O8 1 0.00000000 0.50000000 0.90918300 1.0
O O9 1 0.50000000 0.00000000 0.09081700 1.0
O O10 1 0.00000000 0.50000000 0.09081700 1.0
O O11 1 0.50000000 0.00000000 0.90918300 1.0
O O12 1 0.00000000 0.00000000 0.38362900 1.0
O O13 1 0.50000000 0.50000000 0.74966000 1.0
O O14 1 0.50000000 0.50000000 0.25034000 1.0
O O15 1 0.00000000 0.00000000 0.61637100 1.0
|
[
[
0,
0,
12.497879087424
],
[
0,
0,
3.5329349125759997
],
[
0,
0,
0
],
[
0,
0,
8.015407
],
[
1.9169824999999998,
1.9169825,
14.37154459693
],
[
1.9169824999999998,
1.9169825,
1.6592694030700001
],
[
1.9169824999999998,
1.9169825,
6.202097505204
],
[
1.9169824999999998,
1.9169825,
9.828716494796002
],
[
-1.1738132413232455e-16,
1.9169825,
14.574943564961998
],
[
1.9169825,
0,
1.455870435038
],
[
-1.1738132413232455e-16,
1.9169825,
1.455870435038
],
[
1.9169825,
0,
14.574943564961998
],
[
0,
0,
6.149885144005999
],
[
1.9169824999999998,
1.9169825,
12.01766002324
],
[
1.9169824999999998,
1.9169825,
4.01315397676
],
[
0,
0,
9.880928855994
]
] |
[
[
3.833965,
0,
2.347626482646491e-16
],
[
-2.347626482646491e-16,
3.833965,
2.347626482646491e-16
],
[
0,
0,
16.030814
]
] |
[
38,
38,
66,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.067929
| 0
| 0.02623
| 123
| 123
|
[
"Cu",
"Dy",
"O",
"Pb",
"Sr"
] |
mp-1220411
|
mp-1220411
|
NbCu3(TeSe)2
|
# generated using pymatgen
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85784740
_cell_length_b 5.85784740
_cell_length_c 5.83873300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.08876236
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCu3(TeSe)2
_chemical_formula_sum 'Nb1 Cu3 Te2 Se2'
_cell_volume 200.31630864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.99682400 1
Cu Cu1 1 0.00000000 0.50000000 0.98686000 1
Cu Cu2 1 0.50000000 0.00000000 0.98686000 1
Cu Cu3 1 0.00000000 0.00000000 0.50533700 1
Te Te4 1 0.73442900 0.73442900 0.25965600 1
Te Te5 1 0.26557100 0.26557100 0.25965600 1
Se Se6 1 0.75873300 0.24126700 0.75240300 1
Se Se7 1 0.24126700 0.75873300 0.75240300 1
|
# generated using pymatgen
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20516385
_cell_length_b 8.36258279
_cell_length_c 5.83873300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCu3(TeSe)2
_chemical_formula_sum 'Nb2 Cu6 Te4 Se4'
_cell_volume 400.63261693
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00317600 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00317600 1.0
Cu Cu2 1 0.25000000 0.75000000 0.01314000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.01314000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.49466300 1.0
Cu Cu5 1 0.75000000 0.25000000 0.01314000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.01314000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.49466300 1.0
Te Te8 1 0.73442900 0.00000000 0.74034400 1.0
Te Te9 1 0.26557100 0.00000000 0.74034400 1.0
Te Te10 1 0.23442900 0.50000000 0.74034400 1.0
Te Te11 1 0.76557100 0.50000000 0.74034400 1.0
Se Se12 1 0.50000000 0.25873300 0.24759700 1.0
Se Se13 1 0.50000000 0.74126700 0.24759700 1.0
Se Se14 1 0.00000000 0.75873300 0.24759700 1.0
Se Se15 1 0.00000000 0.24126700 0.24759700 1.0
|
[
[
0.018543816007999748,
0,
1.1354812459087171e-18
],
[
0.07672095162000006,
2.928394906721894,
5.802193912176146
],
[
0.07672095162000024,
0,
2.9289237
],
[
2.888205181979,
0,
1.7685156156956905e-16
],
[
4.322670944152001,
4.301396285897708,
4.22042593731663
],
[
4.322670944152001,
1.5553935275460802,
1.5261144870356629
],
[
1.4456527746009993,
1.4130501079201425,
4.417687431250604
],
[
1.445652774600999,
4.443739705523646,
1.3288529931016884
]
] |
[
[
5.838733,
0,
3.575192839763012e-16
],
[
-3.5862494491563793e-16,
5.856789813443788,
-0.11130697564770722
],
[
0,
0,
5.8578474
]
] |
[
41,
29,
29,
29,
52,
52,
34,
34
] |
[
1,
1,
1
] | -0.624555
| 1.3949
| 0.002255
| 35
| 35
|
[
"Cu",
"Nb",
"Se",
"Te"
] |
mp-1102278
|
mp-1102278
|
Tm2Ga8Co
|
# generated using pymatgen
data_Tm2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22243800
_cell_length_b 4.22243800
_cell_length_c 10.99187600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ga8Co
_chemical_formula_sum 'Tm2 Ga8 Co1'
_cell_volume 195.97396665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69495200 1
Tm Tm1 1 0.00000000 0.00000000 0.30504800 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
Ga Ga4 1 0.50000000 0.50000000 0.69090200 1
Ga Ga5 1 0.50000000 0.50000000 0.30909800 1
Ga Ga6 1 0.50000000 0.00000000 0.88343900 1
Ga Ga7 1 0.00000000 0.50000000 0.88343900 1
Ga Ga8 1 0.50000000 0.00000000 0.11656100 1
Ga Ga9 1 0.00000000 0.50000000 0.11656100 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22243800
_cell_length_b 4.22243800
_cell_length_c 10.99187600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ga8Co
_chemical_formula_sum 'Tm2 Ga8 Co1'
_cell_volume 195.97396665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69495200 1.0
Tm Tm1 1 0.00000000 0.00000000 0.30504800 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.69090200 1.0
Ga Ga5 1 0.50000000 0.50000000 0.30909800 1.0
Ga Ga6 1 0.50000000 0.00000000 0.88343900 1.0
Ga Ga7 1 0.00000000 0.50000000 0.88343900 1.0
Ga Ga8 1 0.50000000 0.00000000 0.11656100 1.0
Ga Ga9 1 0.00000000 0.50000000 0.11656100 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
7.638826209952
],
[
0,
0,
3.353049790048
],
[
2.111219,
0,
5.495938
],
[
-1.2927487953245381e-16,
2.111219,
5.495938
],
[
2.111219,
2.111219,
7.5943091121520006
],
[
2.111219,
2.111219,
3.397566887848
],
[
2.111219,
0,
9.710651941563999
],
[
-1.2927487953245381e-16,
2.111219,
9.710651941563999
],
[
2.111219,
0,
1.281224058436
],
[
-1.2927487953245381e-16,
2.111219,
1.281224058436
],
[
0,
0,
0
]
] |
[
[
4.222438,
0,
2.5854975906490763e-16
],
[
-2.5854975906490763e-16,
4.222438,
2.5854975906490763e-16
],
[
0,
0,
10.991876
]
] |
[
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.47209
| 0
| 0.009342
| 123
| 123
|
[
"Co",
"Ga",
"Tm"
] |
mp-30242
|
mp-30242
|
Mg4H2O5
|
# generated using pymatgen
data_Mg4H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05904056
_cell_length_b 3.05904056
_cell_length_c 12.18985100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001215
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4H2O5
_chemical_formula_sum 'Mg4 H2 O5'
_cell_volume 98.78692041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333300 0.66666700 0.10021700 1
Mg Mg1 1 0.66666700 0.33333300 0.89978300 1
Mg Mg2 1 0.00000000 0.00000000 0.30150100 1
Mg Mg3 1 0.00000000 0.00000000 0.69849900 1
H H4 1 0.66666700 0.33333300 0.53145600 1
H H5 1 0.33333300 0.66666700 0.46854400 1
O O6 1 0.33333300 0.66666700 0.79937100 1
O O7 1 0.66666700 0.33333300 0.20062900 1
O O8 1 0.33333300 0.66666700 0.38897000 1
O O9 1 0.66666700 0.33333300 0.61103000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg4H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05904056
_cell_length_b 3.05904056
_cell_length_c 12.18985100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4H2O5
_chemical_formula_sum 'Mg4 H2 O5'
_cell_volume 98.78693238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10021700 1.0
Mg Mg1 1 0.66666667 0.33333333 0.89978300 1.0
Mg Mg2 1 0.00000000 0.00000000 0.30150100 1.0
Mg Mg3 1 0.00000000 0.00000000 0.69849900 1.0
H H4 1 0.66666667 0.33333333 0.53145600 1.0
H H5 1 0.33333333 0.66666667 0.46854400 1.0
O O6 1 0.33333333 0.66666667 0.79937100 1.0
O O7 1 0.66666667 0.33333333 0.20062900 1.0
O O8 1 0.33333333 0.66666667 0.38897000 1.0
O O9 1 0.66666667 0.33333333 0.61103000 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.529519999107897,
0.8830689994466958,
10.968220702333001
],
[
1.306184789628183e-16,
1.7661379988933916,
1.2216302976670006
],
[
0,
0,
8.514598733649
],
[
0,
0,
3.6752522663510003
],
[
1.306184789628183e-16,
1.7661379988933916,
5.711481546944
],
[
1.529519999107897,
0.8830689994466958,
6.4783694530560005
],
[
1.529519999107897,
0.8830689994466958,
2.4456376162790003
],
[
1.306184789628183e-16,
1.7661379988933916,
9.744213383721002
],
[
1.529519999107897,
0.8830689994466958,
7.448364656530001
],
[
1.306184789628183e-16,
1.7661379988933916,
4.741486343470001
],
[
0,
0,
0
]
] |
[
[
3.059039998215793,
0,
8.66555504967629e-16
],
[
-1.5295199991078967,
2.6492069983400874,
1.8731221151329638e-16
],
[
0,
0,
12.189851
]
] |
[
12,
12,
12,
12,
1,
1,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.565231
| 4.0065
| 0.013654
| 164
| 164
|
[
"Mg",
"H",
"O"
] |
mp-755996
|
mp-755996
|
Li5Fe3(CuO5)2
|
# generated using pymatgen
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11735521
_cell_length_b 5.13252728
_cell_length_c 7.90227934
_cell_angle_alpha 108.75993776
_cell_angle_beta 102.21008742
_cell_angle_gamma 100.00628780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(CuO5)2
_chemical_formula_sum 'Li5 Fe3 Cu2 O10'
_cell_volume 185.41029473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21278400 0.90267800 0.41448000 1
Li Li1 1 0.38318900 0.28507600 0.77637700 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61681100 0.71492400 0.22362300 1
Li Li4 1 0.78721600 0.09732200 0.58552000 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.68748100 0.89070700 0.88566500 1
Fe Fe7 1 0.31251900 0.10929300 0.11433500 1
Cu Cu8 1 0.09672800 0.69591300 0.68952400 1
Cu Cu9 1 0.90327200 0.30408700 0.31047600 1
O O10 1 0.04843200 0.10666800 0.86177600 1
O O11 1 0.33532100 0.71210300 0.94546100 1
O O12 1 0.13576000 0.31293500 0.54457400 1
O O13 1 0.23251000 0.48181000 0.23270800 1
O O14 1 0.44835300 0.89696400 0.66191800 1
O O15 1 0.55164700 0.10303600 0.33808200 1
O O16 1 0.76749000 0.51819000 0.76729200 1
O O17 1 0.86424000 0.68706500 0.45542600 1
O O18 1 0.66467900 0.28789700 0.05453900 1
O O19 1 0.95156800 0.89333200 0.13822400 1
|
# generated using pymatgen
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11735521
_cell_length_b 5.13252728
_cell_length_c 7.91554137
_cell_angle_alpha 102.41635097
_cell_angle_beta 108.82547698
_cell_angle_gamma 100.00628780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(CuO5)2
_chemical_formula_sum 'Li5 Fe3 Cu2 O10'
_cell_volume 185.41029483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20169600 0.51180200 0.41448000 1.0
Li Li1 1 0.39318800 0.49130100 0.77637700 1.0
Li Li2 1 0.00000000 1.00000000 0.50000000 1.0
Li Li3 1 0.60681200 0.50869900 0.22362300 1.0
Li Li4 1 0.79830400 0.48819800 0.58552000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.19818400 0.99495800 0.88566500 1.0
Fe Fe7 1 0.80181600 0.00504200 0.11433500 1.0
Cu Cu8 1 0.59279600 0.99361100 0.68952400 1.0
Cu Cu9 1 0.40720400 0.00638900 0.31047600 1.0
O O10 1 0.81334400 0.75510800 0.86177600 1.0
O O11 1 0.61014000 0.23335800 0.94546100 1.0
O O12 1 0.40881400 0.23163900 0.54457400 1.0
O O13 1 0.00019800 0.75089800 0.23270800 1.0
O O14 1 0.21356500 0.76495400 0.66191800 1.0
O O15 1 0.78643500 0.23504600 0.33808200 1.0
O O16 1 0.99980200 0.24910200 0.76729200 1.0
O O17 1 0.59118600 0.76836100 0.45542600 1.0
O O18 1 0.38986000 0.76664200 0.05453900 1.0
O O19 1 0.18665600 0.24489200 0.13822400 1.0
|
[
[
-0.0818121489068349,
4.234536715697228,
1.5550434193170148
],
[
1.5546133685917713,
1.3373149547946255,
5.24986291021725
],
[
1.8659795834228474,
2.345541109729731,
2.5846674627827078
],
[
2.1773457982539233,
3.353767264664836,
-0.08052798465183492
],
[
3.81377131575253,
0.4565455037622338,
3.614291506248401
],
[
-0.6348173402471462,
2.345541109729731,
-0.8253198877256046
],
[
2.307628242404112,
4.178379770448079,
4.78447195367535
],
[
1.4243309244415827,
0.512702449011383,
0.3848629718900657
],
[
-0.39976110974132223,
3.2645851005906925,
4.195420418460999
],
[
4.131720276587017,
1.4264971188687694,
0.9739145071044168
],
[
0.10680780111540511,
0.5003883581853019,
6.581506058664767
],
[
0.7730287855998645,
3.3405337217237414,
5.9329519172090635
],
[
0.28170325197439516,
1.4680038143465468,
3.6398992333819526
],
[
0.5511979000360654,
2.2602103241577636,
0.7919822188325483
],
[
1.103663004681543,
4.207731871895237,
3.2648419488241887
],
[
2.628296162164152,
0.4833503475642251,
1.9044929767412273
],
[
3.1807612668096295,
2.430871895301699,
4.377352706732867
],
[
3.4502559148713,
3.2230784051129153,
1.5294356921834629
],
[
2.95893038124583,
1.3505484977357207,
-0.7636169916436474
],
[
3.62515136573029,
4.19069386127416,
-1.4121711330993516
]
] |
[
[
5.001593847339987,
0,
-1.0823046389833748
],
[
-1.2696346804942924,
4.691082219459462,
-1.6506397754512092
],
[
0,
0,
7.90227934
]
] |
[
3,
3,
3,
3,
3,
26,
26,
26,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.67705
| 0.3148
| 0.070147
| 2
| 2
|
[
"Cu",
"Fe",
"Li",
"O"
] |
mp-1094632
|
mp-1094632
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78330959
_cell_length_b 7.78330959
_cell_length_c 4.97769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.02509545
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 117.70272055
_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 0.32784000 0.67216000 0.00000000 1
Mg Mg1 1 0.11766600 0.88233400 0.50000000 1
Mg Mg2 1 0.44398500 0.55601500 0.50000000 1
Ga Ga3 1 0.00061300 0.99938700 0.00000000 1
Ga Ga4 1 0.66611700 0.33388300 0.00000000 1
Ga Ga5 1 0.77711100 0.22288900 0.50000000 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10014400
_cell_length_b 15.25479400
_cell_length_c 4.97769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg6 Ga6'
_cell_volume 235.40544102
_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
Mg Mg0 1 0.00000000 0.67216000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.88233400 0.50000000 1.0
Mg Mg2 1 0.00000000 0.55601500 0.50000000 1.0
Mg Mg3 1 0.50000000 0.17216000 0.00000000 1.0
Mg Mg4 1 0.50000000 0.38233400 0.50000000 1.0
Mg Mg5 1 0.50000000 0.05601500 0.50000000 1.0
Ga Ga6 1 0.00000000 0.99938700 0.00000000 1.0
Ga Ga7 1 0.50000000 0.83388300 0.00000000 1.0
Ga Ga8 1 0.50000000 0.72288900 0.50000000 1.0
Ga Ga9 1 0.50000000 0.49938700 0.00000000 1.0
Ga Ga10 1 0.00000000 0.33388300 0.00000000 1.0
Ga Ga11 1 0.00000000 0.22288900 0.50000000 1.0
|
[
[
0.9959920095890228,
4.977695,
4.900950707326932
],
[
0.35747436493503515,
2.4888475,
1.759014354344592
],
[
1.3488455111559965,
2.4888475,
6.637227305370143
],
[
0.0018623203449192787,
4.977695,
0.009163868910417823
],
[
2.0236920737292894,
1.1568980370614002e-31,
2.17461678357398
],
[
2.3608966159215905,
2.4888475,
3.8338899741823416
]
] |
[
[
3.0380429770284945,
0,
-0.6174039917162898
],
[
8.004744072682144e-16,
4.977695,
3.047959124440892e-16
],
[
0,
0,
7.78330959
]
] |
[
12,
12,
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.104367
| 0
| 0.043951
| 38
| 38
|
[
"Ga",
"Mg"
] |
mp-1207127
|
mp-1207127
|
CuSnPd2
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98778000
_cell_length_b 3.98778000
_cell_length_c 7.96821900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu2 Sn2 Pd4'
_cell_volume 126.71372079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Sn Sn2 1 0.00000000 0.00000000 0.24857800 1
Sn Sn3 1 0.00000000 0.00000000 0.75142200 1
Pd Pd4 1 0.50000000 0.50000000 0.27189800 1
Pd Pd5 1 0.50000000 0.50000000 0.72810200 1
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98778000
_cell_length_b 3.98778000
_cell_length_c 7.96821900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu2 Sn2 Pd4'
_cell_volume 126.71372079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.24857800 1.0
Sn Sn3 1 0.00000000 0.00000000 0.75142200 1.0
Pd Pd4 1 0.50000000 0.50000000 0.27189800 1.0
Pd Pd5 1 0.50000000 0.50000000 0.72810200 1.0
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
-1.220905503175958e-16,
1.99389,
3.9841095
],
[
1.99389,
0,
3.9841095
],
[
0,
0,
1.980723942582
],
[
0,
0,
5.987495057418
],
[
1.9938899999999997,
1.99389,
2.1665428096620003
],
[
1.9938899999999997,
1.99389,
5.801676190338001
],
[
-1.220905503175958e-16,
1.99389,
1.220905503175958e-16
],
[
1.99389,
0,
1.220905503175958e-16
]
] |
[
[
3.98778,
0,
2.441811006351916e-16
],
[
-2.441811006351916e-16,
3.98778,
2.441811006351916e-16
],
[
0,
0,
7.968219
]
] |
[
29,
29,
50,
50,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.339367
| 0
| 0.066138
| 123
| 123
|
[
"Cu",
"Pd",
"Sn"
] |
mp-866033
|
mp-866033
|
AlZnRh2
|
# generated using pymatgen
data_AlZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26636836
_cell_length_b 4.26636836
_cell_length_c 4.26636836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnRh2
_chemical_formula_sum 'Al1 Zn1 Rh2'
_cell_volume 54.91108847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AlZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03355600
_cell_length_b 6.03355600
_cell_length_c 6.03355600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnRh2
_chemical_formula_sum 'Al4 Zn4 Rh8'
_cell_volume 219.64435353
_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
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4631889211081033,
1.741737589459115,
4.2663683599999995
],
[
0,
0,
0
],
[
3.694783381662154,
2.6126063841886733,
6.39955254
],
[
1.2315944605540514,
0.870868794729558,
2.1331841800000007
]
] |
[
[
3.694783381662154,
0,
2.1331841799999998
],
[
1.2315944605540508,
3.4834751789182308,
2.1331841799999998
],
[
0,
0,
4.26636836
]
] |
[
13,
30,
45,
45
] |
[
1,
1,
1
] | -0.789376
| 0
| 0
| 225
| 225
|
[
"Al",
"Zn",
"Rh"
] |
mp-1207708
|
mp-1207708
|
Y(AlFe2)4
|
# generated using pymatgen
data_Y(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49266165
_cell_length_b 6.49266165
_cell_length_c 6.49266165
_cell_angle_alpha 98.32191583
_cell_angle_beta 98.32191583
_cell_angle_gamma 135.27810487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(AlFe2)4
_chemical_formula_sum 'Y1 Al4 Fe8'
_cell_volume 178.10884299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.34509500 0.00000000 0.34509500 1
Al Al2 1 0.65490500 0.00000000 0.65490500 1
Al Al3 1 0.00000000 0.34509500 0.34509500 1
Al Al4 1 0.00000000 0.65490500 0.65490500 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
Fe Fe8 1 0.50000000 0.00000000 0.00000000 1
Fe Fe9 1 0.26719600 0.50000000 0.76719600 1
Fe Fe10 1 0.73280400 0.50000000 0.23280400 1
Fe Fe11 1 0.50000000 0.26719600 0.76719600 1
Fe Fe12 1 0.50000000 0.73280400 0.23280400 1
|
# generated using pymatgen
data_Y(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49157399
_cell_length_b 8.49157399
_cell_length_c 4.94013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(AlFe2)4
_chemical_formula_sum 'Y2 Al8 Fe16'
_cell_volume 356.21768521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.84509500 0.50000000 1.0
Al Al3 1 0.50000000 0.15490500 0.50000000 1.0
Al Al4 1 0.34509500 0.00000000 0.00000000 1.0
Al Al5 1 0.65490500 0.00000000 0.00000000 1.0
Al Al6 1 0.00000000 0.34509500 0.00000000 1.0
Al Al7 1 0.00000000 0.65490500 0.00000000 1.0
Al Al8 1 0.84509500 0.50000000 0.50000000 1.0
Al Al9 1 0.15490500 0.50000000 0.50000000 1.0
Fe Fe10 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe12 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe13 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.26719600 0.00000000 1.0
Fe Fe15 1 0.50000000 0.73280400 0.00000000 1.0
Fe Fe16 1 0.76719600 0.00000000 0.50000000 1.0
Fe Fe17 1 0.23280400 0.00000000 0.50000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.00000000 0.76719600 0.50000000 1.0
Fe Fe23 1 0.00000000 0.23280400 0.50000000 1.0
Fe Fe24 1 0.26719600 0.50000000 0.00000000 1.0
Fe Fe25 1 0.73280400 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.7803549775379848,
2.0721055187294692,
3.79572140042126
],
[
3.0726456070125616,
3.9323440349571066,
5.516080311905874
],
[
5.356979135443458,
2.072105518729469,
6.455793666116686
],
[
6.064688505730548,
3.9323440349571066,
4.735434754534029
],
[
1.1421667639635433,
3.002224776843288,
0.46985667700177924
],
[
3.426500292275273,
3.002224776843288,
1.4095700311635682
],
[
4.568667056238817,
6.004449553686576,
5.125757533165347
],
[
2.2843335279270867,
6.004449553686576,
4.186044179003558
],
[
5.100469039053447,
4.606589679790126,
7.079339783137865
],
[
1.7525315454970993,
1.3978598738964496,
2.232461929189271
],
[
4.036865073603279,
4.606589679790127,
3.172175283266503
],
[
2.8161355109472677,
1.3978598738964496,
6.139626429060633
]
] |
[
[
4.56866705662346,
0,
1.879426708323578
],
[
2.2843335279270867,
6.004449553686576,
0.9397133540035583
],
[
0,
0,
6.49266165
]
] |
[
39,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.230065
| 0
| 0.03555
| 139
| 139
|
[
"Al",
"Fe",
"Y"
] |
mp-569013
|
mp-569013
|
Ho(SiAu)2
|
# generated using pymatgen
data_Ho(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95414088
_cell_length_b 5.95414088
_cell_length_c 5.95414088
_cell_angle_alpha 138.09733314
_cell_angle_beta 138.09733314
_cell_angle_gamma 60.75396105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiAu)2
_chemical_formula_sum 'Ho1 Si2 Au2'
_cell_volume 93.13641905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.38849000 0.38849000 0.00000000 1
Si Si2 1 0.61151000 0.61151000 0.00000000 1
Au Au3 1 0.25000000 0.75000000 0.50000000 1
Au Au4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Ho(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25810200
_cell_length_b 4.25810200
_cell_length_c 10.27347600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiAu)2
_chemical_formula_sum 'Ho2 Si4 Au4'
_cell_volume 186.27283826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.61151000 1.0
Si Si3 1 0.50000000 0.50000000 0.88849000 1.0
Si Si4 1 0.50000000 0.50000000 0.11151000 1.0
Si Si5 1 0.00000000 0.00000000 0.38849000 1.0
Au Au6 1 0.00000000 0.50000000 0.75000000 1.0
Au Au7 1 0.50000000 0.00000000 0.75000000 1.0
Au Au8 1 0.50000000 0.00000000 0.25000000 1.0
Au Au9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.3183762249303212,
1.5281678323821033,
3.443226277078467
],
[
2.075214922667613,
2.405441352879045,
-0.5342657205460792
],
[
0.5569056643472189,
2.9502068889458615,
1.4544802781483213
],
[
2.836685483250715,
0.9834022963152873,
1.4544802783840662
]
] |
[
[
3.976575392702463,
0,
-1.5225901614980604
],
[
-0.5829842451045294,
3.9336091852611483,
-1.5225901619695505
],
[
0,
0,
5.954140879999999
]
] |
[
67,
14,
14,
79,
79
] |
[
1,
1,
1
] | -0.507671
| 0
| 0.016094
| 139
| 139
|
[
"Au",
"Ho",
"Si"
] |
mp-1218004
|
mp-1218004
|
Ta2V3Ge
|
# generated using pymatgen
data_Ta2V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99384867
_cell_length_b 4.99384867
_cell_length_c 8.40286100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000883
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2V3Ge
_chemical_formula_sum 'Ta4 V6 Ge2'
_cell_volume 181.47989832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.43782000 1
Ta Ta1 1 0.66666700 0.33333300 0.56218000 1
Ta Ta2 1 0.66666700 0.33333300 0.93782000 1
Ta Ta3 1 0.33333300 0.66666700 0.06218000 1
V V4 1 0.82709500 0.17290500 0.25000000 1
V V5 1 0.82709500 0.65419100 0.25000000 1
V V6 1 0.34580900 0.17290500 0.25000000 1
V V7 1 0.17290500 0.82709500 0.75000000 1
V V8 1 0.17290500 0.34580900 0.75000000 1
V V9 1 0.65419100 0.82709500 0.75000000 1
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99384867
_cell_length_b 4.99384867
_cell_length_c 8.40286100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2V3Ge
_chemical_formula_sum 'Ta4 V6 Ge2'
_cell_volume 181.47991473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.43782000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.56218000 1.0
Ta Ta2 1 0.66666667 0.33333333 0.93782000 1.0
Ta Ta3 1 0.33333333 0.66666667 0.06218000 1.0
V V4 1 0.82709500 0.17290500 0.25000000 1.0
V V5 1 0.82709500 0.65419000 0.25000000 1.0
V V6 1 0.34581000 0.17290500 0.25000000 1.0
V V7 1 0.17290500 0.82709500 0.75000000 1.0
V V8 1 0.17290500 0.34581000 0.75000000 1.0
V V9 1 0.65419000 0.82709500 0.75000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.49692400174698,
1.441600001092945,
4.7239203969800005
],
[
-5.56249860340648e-17,
2.88320000218589,
3.6789406030199996
],
[
-5.56249860340648e-17,
2.88320000218589,
0.5224898969800008
],
[
2.49692400174698,
1.441600001092945,
7.880371103020001
],
[
1.603827887166399e-16,
1.4955590891338535,
6.30214575
],
[
-1.2017345651047966,
3.5770247835119116,
6.30214575
],
[
1.2017345651047964,
3.577024783511912,
6.302145750000001
],
[
2.49692400174698,
2.829240914144982,
2.1007152500000013
],
[
3.698658566851777,
0.7477752197669235,
2.1007152500000004
],
[
1.2951894366421832,
0.7477752197669241,
2.1007152500000004
],
[
0,
0,
4.2014305
],
[
0,
0,
0
]
] |
[
[
4.99384800349396,
0,
1.4146420056368366e-15
],
[
-2.4969240017469803,
4.324800003278836,
3.0578503945708836e-16
],
[
0,
0,
8.402861
]
] |
[
73,
73,
73,
73,
23,
23,
23,
23,
23,
23,
32,
32
] |
[
1,
1,
1
] | -0.2474
| 0
| 0
| 194
| 194
|
[
"Ge",
"Ta",
"V"
] |
mp-5827
|
mp-5827
|
CaTiO3
|
# generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88947100
_cell_length_b 3.88947100
_cell_length_c 3.88947100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiO3
_chemical_formula_sum 'Ca1 Ti1 O3'
_cell_volume 58.83985762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88947100
_cell_length_b 3.88947100
_cell_length_c 3.88947100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiO3
_chemical_formula_sum 'Ca1 Ti1 O3'
_cell_volume 58.83985762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.9447354999999997,
1.9447355,
1.9447355000000002
],
[
0,
0,
0
],
[
-1.1908070526316136e-16,
1.9447355,
1.1908070526316136e-16
],
[
0,
0,
1.9447355
],
[
1.9447355,
0,
1.1908070526316136e-16
]
] |
[
[
3.889471,
0,
2.381614105263227e-16
],
[
-2.381614105263227e-16,
3.889471,
2.381614105263227e-16
],
[
0,
0,
3.889471
]
] |
[
20,
22,
8,
8,
8
] |
[
1,
1,
1
] | -3.491616
| 1.8909
| 0.064471
| 221
| 221
|
[
"Ca",
"Ti",
"O"
] |
mp-28248
|
mp-28248
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489508
_cell_length_b 4.33489508
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998601
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 244.11500688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333300 0.66666700 0.50000300 1
Cd Cd1 1 0.66666700 0.33333300 0.00000300 1
I I2 1 0.00000000 0.00000000 0.61487000 1
I I3 1 0.00000000 0.00000000 0.11487000 1
I I4 1 0.66666700 0.33333300 0.38512700 1
I I5 1 0.33333300 0.66666700 0.88512700 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489508
_cell_length_b 4.33489508
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 244.11497211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.50000300 1.0
Cd Cd1 1 0.66666667 0.33333333 0.00000300 1.0
I I2 1 0.00000000 0.00000000 0.61487000 1.0
I I3 1 0.00000000 0.00000000 0.11487000 1.0
I I4 1 0.66666667 0.33333333 0.38512700 1.0
I I5 1 0.33333333 0.66666667 0.88512700 1.0
|
[
[
2.167447998325788,
1.2513763324685414,
7.500219998410001
],
[
1.4310697809476892e-15,
2.502752664937082,
15.00048499841
],
[
0,
0,
5.7771541188999995
],
[
0,
0,
13.2774191189
],
[
1.4310697809476892e-15,
2.502752664937082,
9.22342088269
],
[
2.167447998325788,
1.2513763324685414,
1.7231558826900009
]
] |
[
[
4.334895996651574,
0,
1.2279760943144e-15
],
[
-2.1674479983257857,
3.7541289974056236,
2.654357692180805e-16
],
[
0,
0,
15.00053
]
] |
[
48,
48,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.838499
| 2.4364
| 0.000609
| 186
| 186
|
[
"Cd",
"I"
] |
mp-36150
|
mp-36150
|
Sm2TmS4
|
# generated using pymatgen
data_Sm2TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28648682
_cell_length_b 7.28648682
_cell_length_c 7.28648682
_cell_angle_alpha 110.08167249
_cell_angle_beta 110.08167249
_cell_angle_gamma 108.25709657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TmS4
_chemical_formula_sum 'Sm4 Tm2 S8'
_cell_volume 297.70542732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99203600 0.62500000 0.86703600 1
Sm Sm1 1 0.75796400 0.12500000 0.13296400 1
Sm Sm2 1 0.87500000 0.00796400 0.63296400 1
Sm Sm3 1 0.37500000 0.24203600 0.36703600 1
Tm Tm4 1 0.50000000 0.50000000 0.00000000 1
Tm Tm5 1 0.25000000 0.75000000 0.50000000 1
S S6 1 0.12832900 0.38494600 0.11328700 1
S S7 1 0.13494600 0.37832900 0.61328700 1
S S8 1 0.76504200 0.52165900 0.38671300 1
S S9 1 0.61505400 0.72834100 0.74338400 1
S S10 1 0.27165900 0.01504200 0.88671300 1
S S11 1 0.47834100 0.86505400 0.24338400 1
S S12 1 0.98495800 0.87167100 0.25661600 1
S S13 1 0.62167100 0.23495800 0.75661600 1
|
# generated using pymatgen
data_Sm2TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35020400
_cell_length_b 8.35020400
_cell_length_c 8.53930600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TmS4
_chemical_formula_sum 'Sm8 Tm4 S16'
_cell_volume 595.41085487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.61703600 0.37500000 1.0
Sm Sm1 1 0.75000000 0.38296400 0.37500000 1.0
Sm Sm2 1 0.61703600 0.75000000 0.62500000 1.0
Sm Sm3 1 0.38296400 0.25000000 0.62500000 1.0
Sm Sm4 1 0.75000000 0.11703600 0.87500000 1.0
Sm Sm5 1 0.25000000 0.88296400 0.87500000 1.0
Sm Sm6 1 0.11703600 0.25000000 0.12500000 1.0
Sm Sm7 1 0.88296400 0.75000000 0.12500000 1.0
Tm Tm8 1 0.00000000 0.50000000 0.75000000 1.0
Tm Tm9 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm10 1 0.50000000 0.00000000 0.25000000 1.0
Tm Tm11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.81504800 0.42833500 0.05000600 1.0
S S13 1 0.57166500 0.68495200 0.30000600 1.0
S S14 1 0.92833500 0.81504800 0.80000600 1.0
S S15 1 0.57166500 0.81504800 0.94999400 1.0
S S16 1 0.68495200 0.07166500 0.55000600 1.0
S S17 1 0.68495200 0.42833500 0.69999400 1.0
S S18 1 0.92833500 0.68495200 0.44999400 1.0
S S19 1 0.81504800 0.07166500 0.19999400 1.0
S S20 1 0.31504800 0.92833500 0.55000600 1.0
S S21 1 0.07166500 0.18495200 0.80000600 1.0
S S22 1 0.42833500 0.31504800 0.30000600 1.0
S S23 1 0.07166500 0.31504800 0.44999400 1.0
S S24 1 0.18495200 0.57166500 0.05000600 1.0
S S25 1 0.18495200 0.92833500 0.19999400 1.0
S S26 1 0.42833500 0.18495200 0.94999400 1.0
S S27 1 0.31504800 0.57166500 0.69999400 1.0
|
[
[
-1.7416937634032792,
4.525212408047348,
-1.1520698661883804
],
[
2.463058223743822,
5.922673921755728,
0.12029028649092854
],
[
1.1999244545123808,
2.2388327849578022,
-0.010709352000059727
],
[
1.2706211688221616,
5.223943164901538,
-3.5229531236232665
],
[
5.094317367825543,
2.9851103799437357,
4.878617509973537e-10
],
[
2.547158683912771,
1.4925551899718674,
3.6432434102439313
],
[
5.117857501643015,
1.6218642014102707,
-2.7289704649018125
],
[
-0.0299242632496944,
4.567469630585831,
1.0871733270742654
],
[
3.7249386810279477,
0.8056574106637746,
0.9142729449647937
],
[
-1.6895852425333753,
5.880410728996484,
3.4610067295718623
],
[
0.3263380791292392,
0.7661524598955989,
2.2285338410149973
],
[
3.003073577197599,
3.711507139799244,
-1.6000527266169102
],
[
2.9356620714242054,
3.672014129472588,
2.043195687142427
],
[
-0.007815585312768237,
2.8558073387260934,
4.602372247405325
]
] |
[
[
6.843498530819542,
0,
-2.501882895438013
],
[
-3.498362325988,
5.970220759887472,
-2.2827210281482513
],
[
0,
0,
7.28648682
]
] |
[
62,
62,
62,
62,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.26748
| 0
| 0.077086
| 122
| 122
|
[
"S",
"Sm",
"Tm"
] |
mp-1247259
|
mp-1247259
|
Ca3RhN3
|
# generated using pymatgen
data_Ca3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34644329
_cell_length_b 7.34553153
_cell_length_c 4.97201900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.71020169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3RhN3
_chemical_formula_sum 'Ca6 Rh2 N6'
_cell_volume 233.03685075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90601500 0.63608400 0.25000000 1
Ca Ca1 1 0.73639900 0.09421900 0.25000000 1
Ca Ca2 1 0.35964000 0.26649900 0.25000000 1
Ca Ca3 1 0.09398500 0.36391600 0.75000000 1
Ca Ca4 1 0.26360100 0.90578100 0.75000000 1
Ca Ca5 1 0.64036000 0.73350100 0.75000000 1
Rh Rh6 1 0.66555800 0.33181700 0.75000000 1
Rh Rh7 1 0.33444200 0.66818300 0.25000000 1
N N8 1 0.90019200 0.61165700 0.75000000 1
N N9 1 0.71706100 0.09956700 0.75000000 1
N N10 1 0.38387900 0.28425100 0.75000000 1
N N11 1 0.09980800 0.38834300 0.25000000 1
N N12 1 0.28293900 0.90043300 0.25000000 1
N N13 1 0.61612100 0.71574900 0.25000000 1
|
# generated using pymatgen
data_Ca3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34598741
_cell_length_b 7.34598741
_cell_length_c 4.97201900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3RhN3
_chemical_formula_sum 'Ca6 Rh2 N6'
_cell_volume 232.36128560
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90793900 0.63538300 0.25000000 1.0
Ca Ca1 1 0.72744400 0.09206100 0.25000000 1.0
Ca Ca2 1 0.36461700 0.27255600 0.25000000 1.0
Ca Ca3 1 0.09206100 0.36461700 0.75000000 1.0
Ca Ca4 1 0.27255600 0.90793900 0.75000000 1.0
Ca Ca5 1 0.63538300 0.72744400 0.75000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.75000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.90211600 0.61095600 0.75000000 1.0
N N9 1 0.70884000 0.09788400 0.75000000 1.0
N N10 1 0.38904400 0.29116000 0.75000000 1.0
N N11 1 0.09788400 0.38904400 0.25000000 1.0
N N12 1 0.29116000 0.90211600 0.25000000 1.0
N N13 1 0.61095600 0.70884000 0.25000000 1.0
|
[
[
3.72901425,
4.058159988145778,
4.340296478373886
],
[
3.7290142500000005,
0.6011089351769691,
5.066905143933098
],
[
3.7290142500000005,
1.7002401863289471,
1.6718737181804353
],
[
1.2430047499999999,
2.3217520803008087,
-0.6343964798502703
],
[
1.2430047499999997,
5.778803133269618,
-1.3610051454094823
],
[
1.2430047499999999,
4.679671882117641,
2.0340262803431806
],
[
1.2430047499999999,
2.116963282815741,
3.6814899498580007
],
[
3.72901425,
4.262948785630846,
0.024410048665615157
],
[
1.2430047499999999,
3.9023178760498345,
4.386445690077109
],
[
1.24300475,
0.6352287049190214,
4.905369998068261
],
[
1.2430047499999999,
1.8134963853680108,
1.7853172325764566
],
[
3.7290142500000005,
2.4775941923967535,
-0.6805456915534936
],
[
3.72901425,
5.7446833635275665,
-1.1994699995446454
],
[
3.72901425,
4.566415683078577,
1.9205827659471588
]
] |
[
[
4.972019,
0,
3.0444835768249123e-16
],
[
-3.9065694467323417e-16,
6.379912068446588,
-3.640543291476386
],
[
0,
0,
7.34644329
]
] |
[
20,
20,
20,
20,
20,
20,
45,
45,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.742971
| 0
| 0
| 176
| 176
|
[
"Ca",
"N",
"Rh"
] |
mp-16241
|
mp-16241
|
YbSiAg
|
# generated using pymatgen
data_YbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98154893
_cell_length_b 6.98154893
_cell_length_c 4.39446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000882
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiAg
_chemical_formula_sum 'Yb3 Si3 Ag3'
_cell_volume 185.49857193
_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
Yb Yb0 1 0.00000000 0.57193000 0.50000000 1
Yb Yb1 1 0.57193000 0.00000000 0.50000000 1
Yb Yb2 1 0.42807000 0.42807000 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.75530200 0.75530200 0.00000000 1
Ag Ag7 1 0.24469800 0.00000000 0.00000000 1
Ag Ag8 1 0.00000000 0.24469800 0.00000000 1
|
# generated using pymatgen
data_YbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98154893
_cell_length_b 6.98154893
_cell_length_c 4.39446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiAg
_chemical_formula_sum 'Yb3 Si3 Ag3'
_cell_volume 185.49858840
_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
Yb Yb0 1 0.00000000 0.57193000 0.50000000 1.0
Yb Yb1 1 0.57193000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.42807000 0.42807000 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.75530200 0.75530200 0.00000000 1.0
Ag Ag7 1 0.24469800 0.00000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.24469800 0.00000000 1.0
|
[
[
2.1972345,
1.9241860853583445e-17,
3.9929572795349
],
[
2.197234500000001,
2.588196060811839,
1.494296223654394
],
[
2.1972345000000013,
3.4580021329691757,
4.985070822550641
],
[
4.394469000000001,
2.0153993979270064,
3.490774775246645
],
[
4.394469000000002,
4.03079879585401,
6.204932906931444e-7
],
[
2.1972345,
0,
1.3454180987005674e-16
],
[
4.394469000000001,
1.4794926056218276,
6.12736362771363
],
[
4.394469000000002,
4.566705588159188,
2.6365896379531653
],
[
2.314828515221865e-15,
6.046198193781014,
-1.7824024741869238
]
] |
[
[
4.394469,
0,
2.690836197401135e-16
],
[
2.314828515221865e-15,
6.046198193781014,
-3.4907735342600636
],
[
0,
0,
6.98154893
]
] |
[
70,
70,
70,
14,
14,
14,
47,
47,
47
] |
[
1,
1,
1
] | -0.331711
| 0
| 0.054547
| 189
| 189
|
[
"Ag",
"Si",
"Yb"
] |
mp-676083
|
mp-676083
|
Ce2USe4
|
# generated using pymatgen
data_Ce2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67266500
_cell_length_b 7.67266500
_cell_length_c 7.67266500
_cell_angle_alpha 109.34640913
_cell_angle_beta 109.34640913
_cell_angle_gamma 109.72113305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2USe4
_chemical_formula_sum 'Ce4 U2 Se8'
_cell_volume 347.70474600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.00099900 0.87599900 1
Ce Ce1 1 0.99900100 0.87500000 0.62400100 1
Ce Ce2 1 0.12500000 0.74900100 0.12400100 1
Ce Ce3 1 0.25099900 0.37500000 0.37599900 1
U U4 1 0.50000000 0.50000000 0.00000000 1
U U5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.52849700 0.77851000 0.39900400 1
Se Se7 1 0.87049400 0.97149000 0.24998700 1
Se Se8 1 0.72150300 0.62050700 0.75001300 1
Se Se9 1 0.02851000 0.27849700 0.89900400 1
Se Se10 1 0.87050700 0.47150300 0.25001300 1
Se Se11 1 0.37949300 0.12950600 0.10099600 1
Se Se12 1 0.22149000 0.62049400 0.74998700 1
Se Se13 1 0.37950600 0.12949300 0.60099600 1
|
# generated using pymatgen
data_Ce2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87327200
_cell_length_b 8.87327200
_cell_length_c 8.83228400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2USe4
_chemical_formula_sum 'Ce8 U4 Se16'
_cell_volume 695.40949290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.12599900 0.12500000 1.0
Ce Ce1 1 0.87400100 0.25000000 0.87500000 1.0
Ce Ce2 1 0.25000000 0.37400100 0.62500000 1.0
Ce Ce3 1 0.62599900 0.25000000 0.37500000 1.0
Ce Ce4 1 0.75000000 0.62599900 0.62500000 1.0
Ce Ce5 1 0.37400100 0.75000000 0.37500000 1.0
Ce Ce6 1 0.75000000 0.87400100 0.12500000 1.0
Ce Ce7 1 0.12599900 0.75000000 0.87500000 1.0
U U8 1 0.50000000 0.00000000 0.75000000 1.0
U U9 1 0.00000000 0.00000000 0.50000000 1.0
U U10 1 0.00000000 0.50000000 0.25000000 1.0
U U11 1 0.50000000 0.50000000 0.00000000 1.0
Se Se12 1 0.57449550 0.32450850 0.70400150 1.0
Se Se13 1 0.57449550 0.17549150 0.04599850 1.0
Se Se14 1 0.92550450 0.32450850 0.54599850 1.0
Se Se15 1 0.82450850 0.57449550 0.95400150 1.0
Se Se16 1 0.82450850 0.92550450 0.79599850 1.0
Se Se17 1 0.67549150 0.92550450 0.45400150 1.0
Se Se18 1 0.67549150 0.57449550 0.29599850 1.0
Se Se19 1 0.92550450 0.17549150 0.20400150 1.0
Se Se20 1 0.07449550 0.82450850 0.20400150 1.0
Se Se21 1 0.07449550 0.67549150 0.54599850 1.0
Se Se22 1 0.42550450 0.82450850 0.04599850 1.0
Se Se23 1 0.32450850 0.07449550 0.45400150 1.0
Se Se24 1 0.32450850 0.42550450 0.29599850 1.0
Se Se25 1 0.17549150 0.42550450 0.95400150 1.0
Se Se26 1 0.17549150 0.07449550 0.79599850 1.0
Se Se27 1 0.42550450 0.67549150 0.70400150 1.0
|
[
[
0.44732595708733486,
0.7824761296763497,
5.108013745899456
],
[
1.8176755972920173,
1.5712058085810723,
1.271681245697735
],
[
4.089875839848853,
3.9123806483817485,
-3.8371182898561695
],
[
0.918052681756256,
6.253555488182424,
2.5410051240331133
],
[
5.437938555880143,
3.1299045187053984,
-8.004908211106665e-10
],
[
0.9174957600521597,
4.6948567780580985,
-1.2945415867126866
],
[
2.983517680927166,
2.375635088551622,
-1.5166223621088395
],
[
2.830116072529636,
4.516470999919002,
0.9865348357087044
],
[
-1.3265848708755859,
5.449126208211874,
4.564721268238952
],
[
-0.6361415176453964,
2.3755537110341356,
-0.2455935021385704
],
[
4.631448204015095,
1.3864851036961177,
2.2810764220211652
],
[
6.405540391975808,
0.17846715565658156,
-0.22208077603495138
],
[
-1.326443484473132,
5.449207585729361,
0.7283887682389313
],
[
0.9844076755153328,
3.3082902968444943,
3.5907389976228776
]
] |
[
[
7.239412073768055,
0,
-2.541790914488052
],
[
-3.602947035775824,
6.259809037410798,
-2.58908317262488
],
[
0,
0,
7.672665
]
] |
[
58,
58,
58,
58,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.866246
| 0
| 0.006908
| 122
| 122
|
[
"Ce",
"Se",
"U"
] |
mp-1018066
|
mp-1018066
|
CrSnRh2
|
# generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66731871
_cell_length_b 4.66731871
_cell_length_c 4.66731871
_cell_angle_alpha 127.78248329
_cell_angle_beta 127.78248329
_cell_angle_gamma 76.97766232
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnRh2
_chemical_formula_sum 'Cr1 Sn1 Rh2'
_cell_volume 61.64960507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.00000000 1
Rh Rh2 1 0.75000000 0.25000000 0.50000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10795400
_cell_length_b 4.10795400
_cell_length_c 7.30649599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnRh2
_chemical_formula_sum 'Cr2 Sn2 Rh4'
_cell_volume 123.29920980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh6 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.401399072623944,
1.7904002461500492,
-1.8078137664346805
],
[
2.545089369225939,
0.8952001230750245,
0.5258455887423079
],
[
0.2577087760219493,
2.6856003692250736,
0.5258455883883313
]
] |
[
[
3.6887796658279344,
0,
-1.8078137660807039
],
[
-0.8859815205800459,
3.580800492300099,
-1.8078137667886574
],
[
0,
0,
4.66731871
]
] |
[
24,
50,
45,
45
] |
[
1,
1,
1
] | -0.289901
| 0
| 0
| 139
| 139
|
[
"Cr",
"Sn",
"Rh"
] |
mp-1206042
|
mp-1206042
|
Lu6MnSb2
|
# generated using pymatgen
data_Lu6MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98782939
_cell_length_b 7.98782939
_cell_length_c 4.17448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6MnSb2
_chemical_formula_sum 'Lu6 Mn1 Sb2'
_cell_volume 230.66978103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23514600 0.00000000 0.50000000 1
Lu Lu1 1 0.00000000 0.23514600 0.50000000 1
Lu Lu2 1 0.76485400 0.76485400 0.50000000 1
Lu Lu3 1 0.60511300 0.00000000 0.00000000 1
Lu Lu4 1 0.00000000 0.60511300 0.00000000 1
Lu Lu5 1 0.39488700 0.39488700 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
Sb Sb7 1 0.33333300 0.66666700 0.50000000 1
Sb Sb8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Lu6MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98782939
_cell_length_b 7.98782939
_cell_length_c 4.17448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6MnSb2
_chemical_formula_sum 'Lu6 Mn1 Sb2'
_cell_volume 230.66976918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23514600 0.00000000 0.50000000 1.0
Lu Lu1 1 0.00000000 0.23514600 0.50000000 1.0
Lu Lu2 1 0.76485400 0.76485400 0.50000000 1.0
Lu Lu3 1 0.60511300 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.60511300 0.00000000 1.0
Lu Lu5 1 0.39488700 0.39488700 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.0872405000000023,
5.291002616573962,
3.054761165632099
],
[
2.0872405000000027,
6.917663523461945,
-2.1156091725611477
],
[
2.0872405000000005,
1.6266609068879831,
-0.9391532076751264
],
[
1.0458483487321847e-15,
2.731695395789318,
1.577144752348765
],
[
4.174481000000003,
6.917663523461944,
0.8396241033689833
],
[
4.174481000000002,
4.185968127672628,
-2.416770070321923
],
[
0,
0,
0
],
[
2.087240500000002,
4.611775682307964,
-4.0486805878218235e-7
],
[
2.087240500000001,
2.305887841153982,
3.9939144925659704
]
] |
[
[
4.174481,
0,
2.556132397375721e-16
],
[
2.6484750035635116e-15,
6.917663523461945,
-3.9939153023020877
],
[
0,
0,
7.98782939
]
] |
[
71,
71,
71,
71,
71,
71,
25,
51,
51
] |
[
1,
1,
1
] | -0.577616
| 0
| 0
| 189
| 189
|
[
"Lu",
"Mn",
"Sb"
] |
mp-5637
|
mp-5637
|
SrZnO2
|
# generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37481100
_cell_length_b 5.91786400
_cell_length_c 11.45747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnO2
_chemical_formula_sum 'Sr4 Zn4 O8'
_cell_volume 228.82491868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.81569300 0.86761800 1
Sr Sr1 1 0.75000000 0.18430700 0.13238200 1
Sr Sr2 1 0.25000000 0.31569300 0.63238200 1
Sr Sr3 1 0.75000000 0.68430700 0.36761800 1
Zn Zn4 1 0.75000000 0.29977000 0.87043300 1
Zn Zn5 1 0.75000000 0.79977000 0.62956700 1
Zn Zn6 1 0.25000000 0.70023000 0.12956700 1
Zn Zn7 1 0.25000000 0.20023000 0.37043300 1
O O8 1 0.25000000 0.73580200 0.53989000 1
O O9 1 0.75000000 0.26419800 0.46011000 1
O O10 1 0.25000000 0.23580200 0.96011000 1
O O11 1 0.75000000 0.76419800 0.03989000 1
O O12 1 0.25000000 0.94483600 0.25954000 1
O O13 1 0.75000000 0.55516400 0.75954000 1
O O14 1 0.25000000 0.44483600 0.24046000 1
O O15 1 0.75000000 0.05516400 0.74046000 1
|
# generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37481100
_cell_length_b 5.91786400
_cell_length_c 11.45747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnO2
_chemical_formula_sum 'Sr4 Zn4 O8'
_cell_volume 228.82491868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.31569300 0.36761800 1.0
Sr Sr1 1 0.75000000 0.68430700 0.63238200 1.0
Sr Sr2 1 0.25000000 0.81569300 0.13238200 1.0
Sr Sr3 1 0.75000000 0.18430700 0.86761800 1.0
Zn Zn4 1 0.75000000 0.79977000 0.37043300 1.0
Zn Zn5 1 0.75000000 0.29977000 0.12956700 1.0
Zn Zn6 1 0.25000000 0.20023000 0.62956700 1.0
Zn Zn7 1 0.25000000 0.70023000 0.87043300 1.0
O O8 1 0.25000000 0.23580200 0.03989000 1.0
O O9 1 0.75000000 0.76419800 0.96011000 1.0
O O10 1 0.25000000 0.73580200 0.46011000 1.0
O O11 1 0.75000000 0.26419800 0.53989000 1.0
O O12 1 0.25000000 0.44483600 0.75954000 1.0
O O13 1 0.75000000 0.05516400 0.25954000 1.0
O O14 1 0.25000000 0.94483600 0.74046000 1.0
O O15 1 0.75000000 0.55516400 0.24046000 1.0
|
[
[
0.8437027499999996,
4.827160239752,
9.940710676932
],
[
2.53110825,
1.0907037602479999,
1.5167633230680002
],
[
0.8437027499999998,
1.868228239752,
7.245500323068
],
[
2.5311082499999995,
4.049635760248,
4.211973676932001
],
[
2.53110825,
1.7739980912799997,
9.972963466242
],
[
2.5311082499999995,
4.73293009128,
7.2132475337579995
],
[
0.8437027499999997,
4.14386590872,
1.484510533758
],
[
0.8437027499999998,
1.18493390872,
4.244226466242
],
[
0.8437027499999997,
4.354376166928,
6.18577563786
],
[
2.53110825,
1.563487833072,
5.27169836214
],
[
0.8437027499999998,
1.395444166928,
11.00043536214
],
[
2.5311082499999995,
4.522419833072,
0.45703863786000043
],
[
0.8437027499999996,
5.591410950304,
2.9736728019600003
],
[
2.53110825,
3.285385049696,
8.70240980196
],
[
0.8437027499999998,
2.632478950304,
2.7550641980400004
],
[
2.53110825,
0.326453049696,
8.48380119804
]
] |
[
[
3.374811,
0,
2.066475744438639e-16
],
[
-3.623646602694676e-16,
5.917864,
3.623646602694676e-16
],
[
0,
0,
11.457474
]
] |
[
38,
38,
38,
38,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.435516
| 2.6565
| 0
| 62
| 62
|
[
"Sr",
"Zn",
"O"
] |
mp-1228014
|
mp-1228014
|
CaTi2PbO6
|
# generated using pymatgen
data_CaTi2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81841900
_cell_length_b 5.85141609
_cell_length_c 5.85141609
_cell_angle_alpha 81.82928243
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi2PbO6
_chemical_formula_sum 'Ca1 Ti2 Pb1 O6'
_cell_volume 129.41198299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.94636400 0.94636400 1
Ti Ti1 1 0.50000000 0.47996000 0.98616400 1
Ti Ti2 1 0.50000000 0.98616400 0.47996000 1
Pb Pb3 1 0.00000000 0.46948700 0.46948700 1
O O4 1 0.50000000 0.24943000 0.82110300 1
O O5 1 0.50000000 0.82110300 0.24943000 1
O O6 1 0.00000000 0.53445500 0.03740300 1
O O7 1 0.00000000 0.03740300 0.53445500 1
O O8 1 0.50000000 0.30228500 0.30228500 1
O O9 1 0.50000000 0.76534900 0.76534900 1
|
# generated using pymatgen
data_CaTi2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66458200
_cell_length_b 8.84366800
_cell_length_c 3.81841900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi2PbO6
_chemical_formula_sum 'Ca2 Ti4 Pb2 O12'
_cell_volume 258.82396617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.44636400 0.00000000 1.0
Ca Ca1 1 0.00000000 0.94636400 0.00000000 1.0
Ti Ti2 1 0.24689800 0.23306200 0.50000000 1.0
Ti Ti3 1 0.75310200 0.23306200 0.50000000 1.0
Ti Ti4 1 0.74689800 0.73306200 0.50000000 1.0
Ti Ti5 1 0.25310200 0.73306200 0.50000000 1.0
Pb Pb6 1 0.50000000 0.96948700 0.00000000 1.0
Pb Pb7 1 0.00000000 0.46948700 0.00000000 1.0
O O8 1 0.21416350 0.03526650 0.50000000 1.0
O O9 1 0.78583650 0.03526650 0.50000000 1.0
O O10 1 0.74852600 0.78592900 0.00000000 1.0
O O11 1 0.25147400 0.78592900 0.00000000 1.0
O O12 1 0.50000000 0.80228500 0.50000000 1.0
O O13 1 0.50000000 0.26534900 0.50000000 1.0
O O14 1 0.71416350 0.53526650 0.50000000 1.0
O O15 1 0.28583650 0.53526650 0.50000000 1.0
O O16 1 0.24852600 0.28592900 0.00000000 1.0
O O17 1 0.75147400 0.28592900 0.00000000 1.0
O O18 1 0.00000000 0.30228500 0.50000000 1.0
O O19 1 0.00000000 0.76534900 0.50000000 1.0
|
[
[
3.818419,
0.3106606956892288,
5.492964702363498
],
[
1.9092094999999998,
3.012081217581976,
5.337979612493236
],
[
1.9092095,
0.08013836575352683,
2.7969393557492666
],
[
-1.8815112308402716e-16,
3.07274102565777,
2.3059779326205607
],
[
1.9092094999999998,
4.3473152055236195,
4.1804253879596
],
[
1.9092094999999996,
1.0361747049876207,
1.3107441790130192
],
[
-1.651096478241879e-16,
2.6964451781386063,
-0.1682965716343981
],
[
3.8184189999999996,
5.575379478118523,
2.3268025221995177
],
[
1.9092094999999998,
4.041178076158003,
1.1885607330605938
],
[
1.9092094999999996,
1.3591028955211681,
4.283234708832634
]
] |
[
[
3.818419,
0,
2.338107303076719e-16
],
[
-3.5465883603988433e-16,
5.792018340093023,
-0.8316211916112687
],
[
0,
0,
5.85141609
]
] |
[
20,
22,
22,
82,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.132996
| 2.2307
| 0.010342
| 38
| 38
|
[
"Ca",
"O",
"Pb",
"Ti"
] |
mp-973882
|
mp-973882
|
Lu2PdRh
|
# generated using pymatgen
data_Lu2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80885786
_cell_length_b 4.80885786
_cell_length_c 4.80885786
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2PdRh
_chemical_formula_sum 'Lu2 Pd1 Rh1'
_cell_volume 78.63408224
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80075201
_cell_length_b 6.80075201
_cell_length_c 6.80075201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2PdRh
_chemical_formula_sum 'Lu8 Pd4 Rh4'
_cell_volume 314.53632969
_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
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.16459306994847,
2.9448120006430654,
7.21328679
],
[
1.3881976899828237,
0.981604000214355,
2.40442893
],
[
2.7763953799656464,
1.963208000428711,
4.80885786
],
[
0,
0,
0
]
] |
[
[
4.164593069948471,
0,
2.4044289300000004
],
[
1.3881976899828234,
3.92641600085742,
2.40442893
],
[
0,
0,
4.808857859999999
]
] |
[
71,
71,
46,
45
] |
[
1,
1,
1
] | -0.987898
| 0
| 0.013964
| 225
| 225
|
[
"Lu",
"Pd",
"Rh"
] |
mp-504927
|
mp-504927
|
CrCuO4
|
# generated using pymatgen
data_CrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27542545
_cell_length_b 5.27542545
_cell_length_c 5.95754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.37730591
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO4
_chemical_formula_sum 'Cr2 Cu2 O8'
_cell_volume 147.22920129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.63255200 0.36744800 0.25000000 1
Cr Cr1 1 0.36744800 0.63255200 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74149800 0.78544600 0.75000000 1
O O5 1 0.25850200 0.21455400 0.25000000 1
O O6 1 0.78544600 0.74149800 0.25000000 1
O O7 1 0.21455400 0.25850200 0.75000000 1
O O8 1 0.26273000 0.73727000 0.96954600 1
O O9 1 0.73727000 0.26273000 0.46954600 1
O O10 1 0.26273000 0.73727000 0.53045400 1
O O11 1 0.73727000 0.26273000 0.03045400 1
|
# generated using pymatgen
data_CrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48315399
_cell_length_b 9.01418199
_cell_length_c 5.95754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO4
_chemical_formula_sum 'Cr4 Cu4 O16'
_cell_volume 294.45840203
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.86744800 0.25000000 1.0
Cr Cr1 1 0.50000000 0.13255200 0.75000000 1.0
Cr Cr2 1 0.00000000 0.36744800 0.25000000 1.0
Cr Cr3 1 0.00000000 0.63255200 0.75000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.76347200 0.02197400 0.75000000 1.0
O O9 1 0.23652800 0.97802600 0.25000000 1.0
O O10 1 0.76347200 0.97802600 0.25000000 1.0
O O11 1 0.23652800 0.02197400 0.75000000 1.0
O O12 1 0.50000000 0.23727000 0.96954600 1.0
O O13 1 0.50000000 0.76273000 0.46954600 1.0
O O14 1 0.50000000 0.23727000 0.53045400 1.0
O O15 1 0.50000000 0.76273000 0.03045400 1.0
O O16 1 0.26347200 0.52197400 0.75000000 1.0
O O17 1 0.73652800 0.47802600 0.25000000 1.0
O O18 1 0.26347200 0.47802600 0.25000000 1.0
O O19 1 0.73652800 0.52197400 0.75000000 1.0
O O20 1 0.00000000 0.73727000 0.96954600 1.0
O O21 1 0.00000000 0.26273000 0.46954600 1.0
O O22 1 0.00000000 0.73727000 0.53045400 1.0
O O23 1 0.00000000 0.26273000 0.03045400 1.0
|
[
[
0.4039402055622962,
2.963231029029498,
4.468157250000001
],
[
2.445590890788828,
1.7213340802887842,
1.4893857500000003
],
[
0,
0,
2.9787715
],
[
0,
0,
0
],
[
2.3447660065587654,
3.473595659429287,
1.4893857500000005
],
[
0.5047650897923582,
1.2109694498889945,
4.46815725
],
[
2.006308403828005,
3.679472926853607,
4.468157250000001
],
[
0.843222692523119,
1.0050921824646748,
1.489385750000001
],
[
3.2520576979873312,
1.2307757911711925,
0.18143101452200022
],
[
-0.4025266016362065,
3.4537893181470896,
3.1602025145220005
],
[
3.2520576979873312,
1.2307757911711925,
2.7973404854780006
],
[
-0.4025266016362065,
3.4537893181470896,
5.776111985478001
]
] |
[
[
5.27542545,
0,
3.2302664457414927e-16
],
[
-2.4258943536488764,
4.684565109318282,
3.2302664457414927e-16
],
[
0,
0,
5.957543
]
] |
[
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.351862
| 0.1728
| 0.033526
| 63
| 63
|
[
"Cr",
"Cu",
"O"
] |
mp-1289694
|
mp-1289694
|
Sr2VMoO6
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92367076
_cell_length_b 6.92390302
_cell_length_c 6.92341191
_cell_angle_alpha 70.48487951
_cell_angle_beta 70.73900284
_cell_angle_gamma 109.63649379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 255.49808734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.50000000 0.00000000 0.50000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.24984900 0.99996800 0.75016000 1
O O9 1 0.75015100 0.00003200 0.24984000 1
O O10 1 0.75906900 0.50001200 0.74088700 1
O O11 1 0.24093100 0.49998800 0.25911400 1
O O12 1 0.23734800 0.23734400 0.00003200 1
O O13 1 0.74891600 0.24895000 0.50000200 1
O O14 1 0.76265200 0.76265600 0.99996800 1
O O15 1 0.25108400 0.75105000 0.49999800 1
O O16 1 0.50001300 0.23763700 0.26235100 1
O O17 1 0.00006300 0.24910800 0.75089800 1
O O18 1 0.49998600 0.76236400 0.73764900 1
O O19 1 0.99993700 0.75089200 0.24910200 1
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98450200
_cell_length_b 7.98450200
_cell_length_c 8.01534500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr8 V4 Mo4 O24'
_cell_volume 510.99645645
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr6 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
V V8 1 0.00000000 0.50000000 0.50000000 1.0
V V9 1 0.00000000 0.50000000 0.00000000 1.0
V V10 1 0.50000000 0.00000000 0.00000000 1.0
V V11 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo12 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo14 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.50000000 0.75000000 1.0
O O17 1 0.50000000 0.00000000 0.75000000 1.0
O O18 1 0.00000000 0.00000000 0.74091500 1.0
O O19 1 0.50000000 0.50000000 0.75908500 1.0
O O20 1 0.00000000 0.73736200 0.00000000 1.0
O O21 1 0.50000000 0.24893400 0.00000000 1.0
O O22 1 0.50000000 0.76263800 0.50000000 1.0
O O23 1 0.00000000 0.25106600 0.50000000 1.0
O O24 1 0.26263800 0.00000000 0.00000000 1.0
O O25 1 0.25106600 0.00000000 0.50000000 1.0
O O26 1 0.23736200 0.50000000 0.50000000 1.0
O O27 1 0.24893400 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.25000000 1.0
O O29 1 0.00000000 0.50000000 0.25000000 1.0
O O30 1 0.50000000 0.50000000 0.24091500 1.0
O O31 1 0.00000000 0.00000000 0.25908500 1.0
O O32 1 0.50000000 0.23736200 0.50000000 1.0
O O33 1 0.00000000 0.74893400 0.50000000 1.0
O O34 1 0.00000000 0.26263800 0.00000000 1.0
O O35 1 0.50000000 0.75106600 0.00000000 1.0
O O36 1 0.76263800 0.50000000 0.50000000 1.0
O O37 1 0.75106600 0.50000000 0.00000000 1.0
O O38 1 0.73736200 0.00000000 0.00000000 1.0
O O39 1 0.74893400 0.00000000 0.50000000 1.0
|
[
[
3.2606132884571144,
3.294987207730006e-16,
-1.1632595994426256
],
[
-1.6253114651729725,
2.829490216478908,
-1.1564843334947121
],
[
1.6353018232841414,
2.8294902164789084,
1.141962022062662
],
[
0,
0,
3.461705955
],
[
1.6353018232841414,
2.8294902164789084,
-2.3197439329373375
],
[
0,
0,
0
],
[
-1.6253114651729725,
2.829490216478908,
2.3052216215052876
],
[
3.2606132884571144,
3.294987207730006e-16,
2.2984463555573744
],
[
2.4535506160106157,
4.2449087433898836,
3.4431071522163994
],
[
0.8170530305576683,
1.4140716895679328,
-1.159183108091075
],
[
-0.8373606654767931,
4.192981938937064,
1.1877020449922726
],
[
4.107964312045078,
1.4659984940207529,
1.0962150757211415
],
[
1.722816563482567,
5.658957797036084,
1.1926484556212085
],
[
0.01195366748532776,
2.8296826218136295,
3.459335343224326
],
[
1.5477870830857163,
0.000022635921732732463,
1.0912755885041172
],
[
3.258649979082957,
2.8292978111441873,
-1.175411299099001
],
[
0.8627910241381168,
4.174199782880076,
-1.2240786420676872
],
[
5.711264351951877,
1.4093407819259791,
-1.1782063311916133
],
[
2.407812642410882,
1.4847919680386064,
3.5080026571483893
],
[
-2.440660705383594,
4.2496396510318375,
3.4621303753169377
]
] |
[
[
6.521226576914229,
0,
-2.326519198885252
],
[
-3.250622930345945,
5.658980432957816,
-2.3129686669894243
],
[
0,
0,
6.92341191
]
] |
[
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.745608
| 1.2095
| 0.020711
| 139
| 139
|
[
"Mo",
"O",
"Sr",
"V"
] |
mp-1095452
|
mp-1095452
|
U3Fe2Ge7
|
# generated using pymatgen
data_U3Fe2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52456277
_cell_length_b 12.52456277
_cell_length_c 4.22355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.84337593
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Fe2Ge7
_chemical_formula_sum 'U3 Fe2 Ge7'
_cell_volume 217.40936703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.31467700 0.68532300 0.50000000 1
U U2 1 0.68532300 0.31467700 0.50000000 1
Fe Fe3 1 0.12561800 0.87438200 0.00000000 1
Fe Fe4 1 0.87438200 0.12561800 0.00000000 1
Ge Ge5 1 0.50000000 0.50000000 0.50000000 1
Ge Ge6 1 0.22004300 0.77995700 0.00000000 1
Ge Ge7 1 0.77995700 0.22004300 0.00000000 1
Ge Ge8 1 0.41348200 0.58651800 0.00000000 1
Ge Ge9 1 0.58651800 0.41348200 0.00000000 1
Ge Ge10 1 0.08738700 0.91261300 0.50000000 1
Ge Ge11 1 0.91261300 0.08738700 0.50000000 1
|
# generated using pymatgen
data_U3Fe2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16806200
_cell_length_b 24.69991801
_cell_length_c 4.22355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Fe2Ge7
_chemical_formula_sum 'U6 Fe4 Ge14'
_cell_volume 434.81873420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
U U1 1 0.00000000 0.68532300 0.50000000 1.0
U U2 1 0.50000000 0.81467700 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
U U4 1 0.50000000 0.18532300 0.50000000 1.0
U U5 1 0.00000000 0.31467700 0.50000000 1.0
Fe Fe6 1 0.00000000 0.87438200 0.00000000 1.0
Fe Fe7 1 0.50000000 0.62561800 0.00000000 1.0
Fe Fe8 1 0.50000000 0.37438200 0.00000000 1.0
Fe Fe9 1 0.00000000 0.12561800 0.00000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.00000000 0.77995700 0.00000000 1.0
Ge Ge12 1 0.50000000 0.72004300 0.00000000 1.0
Ge Ge13 1 0.00000000 0.58651800 0.00000000 1.0
Ge Ge14 1 0.50000000 0.91348200 0.00000000 1.0
Ge Ge15 1 0.00000000 0.91261300 0.50000000 1.0
Ge Ge16 1 0.50000000 0.58738700 0.50000000 1.0
Ge Ge17 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge18 1 0.50000000 0.27995700 0.00000000 1.0
Ge Ge19 1 0.00000000 0.22004300 0.00000000 1.0
Ge Ge20 1 0.50000000 0.08651800 0.00000000 1.0
Ge Ge21 1 0.00000000 0.41348200 0.00000000 1.0
Ge Ge22 1 0.50000000 0.41261300 0.50000000 1.0
Ge Ge23 1 0.00000000 0.08738700 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.2933084464055344,
2.1117795,
7.66414045143234
],
[
2.8166469885500987,
2.1117795,
4.166875519410938
],
[
0.5162843818282583,
4.223559,
3.059499090267251
],
[
3.5936710531273763,
4.223559,
8.771516880576028
],
[
2.0549777174778163,
2.1117795,
12.177789370421639
],
[
0.9043669237739433,
4.223559,
5.359274612871378
],
[
3.205588511181691,
4.223559,
6.471741357971902
],
[
1.6993925931563258,
4.223559,
10.070593408921361
],
[
2.410562841799309,
4.223559,
1.7604225619219187
],
[
0.3591566755944694,
2.1117795,
2.1283609594260726
],
[
3.7507987593611642,
2.1117795,
9.702655011417207
]
] |
[
[
4.109955434955631,
0,
-0.693546799156721
],
[
1.6170185785471206e-15,
4.223559,
2.586184005179998e-16
],
[
0,
0,
12.52456277
]
] |
[
92,
92,
92,
26,
26,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.278624
| 0
| 0.024529
| 65
| 65
|
[
"Fe",
"Ge",
"U"
] |
mp-22969
|
mp-22969
|
PbIF
|
# generated using pymatgen
data_PbIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23585500
_cell_length_b 4.23585500
_cell_length_c 9.45969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbIF
_chemical_formula_sum 'Pb2 I2 F2'
_cell_volume 169.73032469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.50000000 0.84272900 1
Pb Pb1 1 0.50000000 0.00000000 0.15727100 1
I I2 1 0.50000000 0.00000000 0.67182800 1
I I3 1 0.00000000 0.50000000 0.32817200 1
F F4 1 0.00000000 0.00000000 0.00000000 1
F F5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PbIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23585500
_cell_length_b 4.23585500
_cell_length_c 9.45969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbIF
_chemical_formula_sum 'Pb2 I2 F2'
_cell_volume 169.73032469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.50000000 0.84272900 1.0
Pb Pb1 1 0.50000000 0.00000000 0.15727100 1.0
I I2 1 0.50000000 0.00000000 0.67182800 1.0
I I3 1 0.00000000 0.50000000 0.32817200 1.0
F F4 1 0.00000000 0.00000000 0.00000000 1.0
F F5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.2968565668505779e-16,
2.1179275,
7.9719618358419995
],
[
2.1179275,
0,
1.487736164158
],
[
2.1179275,
0,
6.3552899879439995
],
[
-1.2968565668505779e-16,
2.1179275,
3.104408012056
],
[
0,
0,
0
],
[
2.1179275,
2.1179275,
2.5937131337011557e-16
]
] |
[
[
4.235855,
0,
2.5937131337011557e-16
],
[
-2.5937131337011557e-16,
4.235855,
2.5937131337011557e-16
],
[
0,
0,
9.459698
]
] |
[
82,
82,
53,
53,
9,
9
] |
[
1,
1,
1
] | -1.780665
| 2.1662
| 0.021072
| 129
| 129
|
[
"F",
"I",
"Pb"
] |
mp-2461
|
mp-2461
|
CaGa4
|
# generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38333824
_cell_length_b 4.38333824
_cell_length_c 6.17800171
_cell_angle_alpha 69.83220479
_cell_angle_beta 69.83220479
_cell_angle_gamma 89.72086775
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa4
_chemical_formula_sum 'Ca1 Ga4'
_cell_volume 103.71326733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.59795400 0.59795400 0.77005600 1
Ga Ga2 1 0.40204600 0.40204600 0.22994400 1
Ga Ga3 1 0.76497400 0.23502600 0.50000000 1
Ga Ga4 1 0.23502600 0.76497400 0.50000000 1
|
# generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21405800
_cell_length_b 6.18385800
_cell_length_c 6.17800171
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.10397168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa4
_chemical_formula_sum 'Ca2 Ga8'
_cell_volume 207.42653445
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.59795400 0.00000000 0.22994400 1.0
Ga Ga3 1 0.40204600 0.00000000 0.77005600 1.0
Ga Ga4 1 0.50000000 0.73502600 0.50000000 1.0
Ga Ga5 1 0.50000000 0.26497400 0.50000000 1.0
Ga Ga6 1 0.09795400 0.50000000 0.22994400 1.0
Ga Ga7 1 0.90204600 0.50000000 0.77005600 1.0
Ga Ga8 1 0.00000000 0.23502600 0.50000000 1.0
Ga Ga9 1 0.00000000 0.76497400 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.142030100453982,
2.4396543406551596,
6.564718843810967
],
[
1.4402355929839448,
1.6403490386267914,
2.635775497754684
],
[
3.0224403145947547,
0.9589068742191199,
4.600247170782826
],
[
0.5598253788431724,
3.1210965050628316,
4.600247170782826
]
] |
[
[
4.1145824453131485,
0,
1.5112463157828253
],
[
-0.5323167518752214,
4.080003379281951,
1.5112463157828253
],
[
0,
0,
6.17800171
]
] |
[
20,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.363944
| 0
| 0.001601
| 12
| 12
|
[
"Ca",
"Ga"
] |
mp-1113607
|
mp-1113607
|
CsRb2InCl6
|
# generated using pymatgen
data_CsRb2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17499160
_cell_length_b 8.17499160
_cell_length_c 8.17499160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2InCl6
_chemical_formula_sum 'Cs1 Rb2 In1 Cl6'
_cell_volume 386.31978279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77996900 0.22003100 0.22003100 1
Cl Cl5 1 0.22003100 0.22003100 0.77996900 1
Cl Cl6 1 0.22003100 0.77996900 0.77996900 1
Cl Cl7 1 0.22003100 0.77996900 0.22003100 1
Cl Cl8 1 0.77996900 0.22003100 0.77996900 1
Cl Cl9 1 0.77996900 0.77996900 0.22003100 1
|
# generated using pymatgen
data_CsRb2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.56118399
_cell_length_b 11.56118399
_cell_length_c 11.56118399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2InCl6
_chemical_formula_sum 'Cs4 Rb8 In4 Cl24'
_cell_volume 1545.27912836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22003100 0.00000000 1.0
Cl Cl17 1 0.72003100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77996900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72003100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27996900 1.0
Cl Cl21 1 0.77996900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72003100 0.50000000 1.0
Cl Cl23 1 0.72003100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27996900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22003100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77996900 1.0
Cl Cl27 1 0.77996900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22003100 0.50000000 1.0
Cl Cl29 1 0.22003100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77996900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22003100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77996900 1.0
Cl Cl33 1 0.27996900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72003100 0.00000000 1.0
Cl Cl35 1 0.22003100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27996900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72003100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27996900 1.0
Cl Cl39 1 0.27996900 0.50000000 0.00000000 1.0
|
[
[
4.71983360088293,
3.33742634525644,
8.174991599999998
],
[
2.3599168004414652,
1.6687131726282216,
4.0874958
],
[
7.079750401324394,
5.006139517884661,
12.262487400000001
],
[
0,
0,
0
],
[
3.398426507477337,
5.20617817816664,
5.8862473767395995
],
[
2.077019414071743,
1.4686745123462401,
8.174991599999998
],
[
6.041240694288524,
1.4686745123462401,
10.4637358232604
],
[
3.3984265074773377,
5.206178178166642,
10.4637358232604
],
[
6.041240694288523,
1.4686745123462395,
5.8862473767395995
],
[
7.362647787694114,
5.206178178166642,
8.1749916
]
] |
[
[
7.079750401324394,
0,
4.087495800000001
],
[
2.359916800441465,
6.67485269051288,
4.087495800000001
],
[
0,
0,
8.174991599999998
]
] |
[
55,
37,
37,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.957973
| 3.8355
| 0.056123
| 225
| 225
|
[
"Cl",
"Cs",
"In",
"Rb"
] |
mp-1079029
|
mp-1079029
|
Al2S3
|
# generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51326469
_cell_length_b 6.51326469
_cell_length_c 6.51326544
_cell_angle_alpha 55.67363270
_cell_angle_beta 55.67363270
_cell_angle_gamma 55.67362950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al4 S6'
_cell_volume 175.76922372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84931600 0.84931600 0.84931600 1
Al Al1 1 0.34931600 0.34931600 0.34931600 1
Al Al2 1 0.15068400 0.15068400 0.15068400 1
Al Al3 1 0.65068400 0.65068400 0.65068400 1
S S4 1 0.44475900 0.05524100 0.75000000 1
S S5 1 0.75000000 0.44475900 0.05524100 1
S S6 1 0.05524100 0.75000000 0.44475900 1
S S7 1 0.25000000 0.55524100 0.94475900 1
S S8 1 0.94475900 0.25000000 0.55524100 1
S S9 1 0.55524100 0.94475900 0.25000000 1
|
# generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08280234
_cell_length_b 6.08280234
_cell_length_c 16.45606650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2S3
_chemical_formula_sum 'Al12 S18'
_cell_volume 527.30765241
_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
Al Al0 1 0.00000000 0.00000000 0.34931600 1.0
Al Al1 1 0.66666667 0.33333333 0.18264933 1.0
Al Al2 1 0.33333333 0.66666667 0.31735067 1.0
Al Al3 1 0.66666667 0.33333333 0.48401733 1.0
Al Al4 1 0.66666667 0.33333333 0.68264933 1.0
Al Al5 1 0.33333333 0.66666667 0.51598267 1.0
Al Al6 1 0.00000000 0.00000000 0.65068400 1.0
Al Al7 1 0.33333333 0.66666667 0.81735067 1.0
Al Al8 1 0.33333333 0.66666667 0.01598267 1.0
Al Al9 1 0.00000000 0.00000000 0.84931600 1.0
Al Al10 1 0.66666667 0.33333333 0.98401733 1.0
Al Al11 1 0.00000000 0.00000000 0.15068400 1.0
S S12 1 0.69475900 0.00000000 0.25000000 1.0
S S13 1 0.00000000 0.69475900 0.25000000 1.0
S S14 1 0.30524100 0.30524100 0.25000000 1.0
S S15 1 0.33333333 0.97190767 0.41666667 1.0
S S16 1 0.02809233 0.36142567 0.41666667 1.0
S S17 1 0.63857433 0.66666667 0.41666667 1.0
S S18 1 0.36142567 0.33333333 0.58333333 1.0
S S19 1 0.66666667 0.02809233 0.58333333 1.0
S S20 1 0.97190767 0.63857433 0.58333333 1.0
S S21 1 0.00000000 0.30524100 0.75000000 1.0
S S22 1 0.69475900 0.69475900 0.75000000 1.0
S S23 1 0.30524100 0.00000000 0.75000000 1.0
S S24 1 0.02809233 0.66666667 0.91666667 1.0
S S25 1 0.33333333 0.36142567 0.91666667 1.0
S S26 1 0.63857433 0.97190767 0.91666667 1.0
S S27 1 0.66666667 0.63857433 0.08333333 1.0
S S28 1 0.36142567 0.02809233 0.08333333 1.0
S S29 1 0.97190767 0.33333333 0.08333333 1.0
|
[
[
6.215642188415996,
4.261076322567938,
7.769121157339363
],
[
2.5564374940407597,
1.7525422065451985,
8.185358495257498
],
[
1.1027672003344762,
0.7559919094775409,
4.424935046824367
],
[
4.761971894709712,
3.26452602550028,
4.008697708906235
],
[
1.1597472740808719,
2.231386249816315,
6.305146771040933
],
[
3.8469440347886374,
3.762801174034108,
8.278537026300748
],
[
4.14132042706858,
0.2771478662064242,
7.172151897862983
],
[
3.471465353961834,
1.2542670580113695,
3.9155191778629845
],
[
3.177088961681892,
4.739920365839055,
5.021904306300749
],
[
6.1586621146696,
2.7856819822291636,
5.888909433122802
]
] |
[
[
5.378907180798831,
0,
2.840395382081867
],
[
1.9395022079516404,
5.017068232045478,
2.840395382081867
],
[
0,
0,
6.51326544
]
] |
[
13,
13,
13,
13,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.317975
| 2.5209
| 0.040369
| 167
| 167
|
[
"Al",
"S"
] |
mp-975801
|
mp-975801
|
PrTlAg2
|
# generated using pymatgen
data_PrTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12587787
_cell_length_b 5.12587787
_cell_length_c 5.12587787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTlAg2
_chemical_formula_sum 'Pr1 Tl1 Ag2'
_cell_volume 95.23350420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24908600
_cell_length_b 7.24908600
_cell_length_c 7.24908600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTlAg2
_chemical_formula_sum 'Pr4 Tl4 Ag8'
_cell_volume 380.93401724
_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 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9594269680776457,
2.0926308775540474,
5.125877869999998
],
[
0,
0,
0
],
[
4.43914045211647,
3.1389463163310714,
7.688816804999999
],
[
1.479713484038823,
1.0463154387770233,
2.5629389349999996
]
] |
[
[
4.439140452116469,
0,
2.5629389349999996
],
[
1.4797134840388242,
4.185261755108095,
2.5629389349999996
],
[
0,
0,
5.12587787
]
] |
[
59,
81,
47,
47
] |
[
1,
1,
1
] | -0.255539
| 0
| 0.031586
| 225
| 225
|
[
"Pr",
"Tl",
"Ag"
] |
mp-15685
|
mp-15685
|
Na2CuAs
|
# generated using pymatgen
data_Na2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71255752
_cell_length_b 5.71255752
_cell_length_c 5.32469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.09056897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuAs
_chemical_formula_sum 'Na4 Cu2 As2'
_cell_volume 169.90809078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97108000 0.32163600 0.75000000 1
Na Na1 1 0.02892000 0.67836400 0.25000000 1
Na Na2 1 0.67836400 0.02892000 0.25000000 1
Na Na3 1 0.32163600 0.97108000 0.75000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
As As6 1 0.77006500 0.77006500 0.75000000 1
As As7 1 0.22993500 0.22993500 0.25000000 1
|
# generated using pymatgen
data_Na2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18303800
_cell_length_b 8.88466200
_cell_length_c 5.32469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuAs
_chemical_formula_sum 'Na8 Cu4 As4'
_cell_volume 339.81618134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.64635800 0.32472200 0.75000000 1.0
Na Na1 1 0.35364200 0.67527800 0.25000000 1.0
Na Na2 1 0.35364200 0.32472200 0.25000000 1.0
Na Na3 1 0.64635800 0.67527800 0.75000000 1.0
Na Na4 1 0.14635800 0.82472200 0.75000000 1.0
Na Na5 1 0.85364200 0.17527800 0.25000000 1.0
Na Na6 1 0.85364200 0.82472200 0.25000000 1.0
Na Na7 1 0.14635800 0.17527800 0.75000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
As As12 1 0.77006500 0.00000000 0.75000000 1.0
As As13 1 0.22993500 0.00000000 0.25000000 1.0
As As14 1 0.27006500 0.50000000 0.75000000 1.0
As As15 1 0.72993500 0.50000000 0.25000000 1.0
|
[
[
1.3311745,
1.7966072377884992,
5.162500444635733
],
[
3.9935234999999993,
3.7892327732441564,
-0.6464815953251677
],
[
3.9935235,
0.1615424931190644,
3.8405894711409414
],
[
1.3311744999999997,
5.424297517913591,
0.6754293781696233
],
[
2.662349,
2.792920005516328,
2.2580094246552824
],
[
-1.7101702725150892e-16,
2.792920005516328,
2.258009424655282
],
[
1.3311744999999997,
4.301459888095862,
3.4776280551943404
],
[
3.9935235,
1.2843801229367937,
1.038390794116225
]
] |
[
[
5.324698,
0,
3.2604371810631567e-16
],
[
-3.420340545030179e-16,
5.585840011032656,
-1.1965386706894354
],
[
0,
0,
5.71255752
]
] |
[
11,
11,
11,
11,
29,
29,
33,
33
] |
[
1,
1,
1
] | -0.367458
| 0.7429
| 0
| 63
| 63
|
[
"Na",
"Cu",
"As"
] |
mp-1187181
|
mp-1187181
|
SrEu3
|
# generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37168971
_cell_length_b 6.37168971
_cell_length_c 6.37168971
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu3
_chemical_formula_sum 'Sr1 Eu3'
_cell_volume 182.91480421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1
Eu Eu3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01093000
_cell_length_b 9.01093000
_cell_length_c 9.01093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu3
_chemical_formula_sum 'Sr4 Eu12'
_cell_volume 731.65921762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu7 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu10 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu11 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu12 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu13 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu14 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.518045153891902,
3.90184714721053,
9.557534565
],
[
1.839348384630632,
1.3006157157368445,
3.1858448549999996
],
[
3.678696769261267,
2.6012314314736873,
6.371689710000001
]
] |
[
[
5.5180451538919035,
0,
3.185844854999999
],
[
1.8393483846306329,
5.202462862947374,
3.1858448550000005
],
[
0,
0,
6.371689709999999
]
] |
[
38,
63,
63,
63
] |
[
1,
1,
1
] | 0.061343
| 0
| 0.061343
| 225
| 225
|
[
"Eu",
"Sr"
] |
mp-1224461
|
mp-1224461
|
H2CBrCl
|
# generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78590675
_cell_length_b 6.78590675
_cell_length_c 16.62209401
_cell_angle_alpha 69.99201230
_cell_angle_beta 69.99201230
_cell_angle_gamma 41.99004290
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2CBrCl
_chemical_formula_sum 'H8 C4 Br4 Cl4'
_cell_volume 476.44211096
_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
H H0 1 0.21291400 0.44113600 0.54122600 1
H H1 1 0.55886400 0.78708600 0.95877400 1
H H2 1 0.78708600 0.55886400 0.45877400 1
H H3 1 0.44113600 0.21291400 0.04122600 1
H H4 1 0.04681400 0.50582100 0.65275200 1
H H5 1 0.49417900 0.95318600 0.84724800 1
H H6 1 0.95318600 0.49417900 0.34724800 1
H H7 1 0.50582100 0.04681400 0.15275200 1
C C8 1 0.23956800 0.34646000 0.60913900 1
C C9 1 0.65354000 0.76043200 0.89086100 1
C C10 1 0.76043200 0.65354000 0.39086100 1
C C11 1 0.34646000 0.23956800 0.10913900 1
Br Br12 1 0.57568200 0.24465800 0.63005200 1
Br Br13 1 0.75534200 0.42431800 0.86994800 1
Br Br14 1 0.42431800 0.75534200 0.36994800 1
Br Br15 1 0.24465800 0.57568200 0.13005200 1
Cl Cl16 1 0.29722000 0.03433800 0.63017000 1
Cl Cl17 1 0.96566200 0.70278000 0.86983000 1
Cl Cl18 1 0.70278000 0.96566200 0.36983000 1
Cl Cl19 1 0.03433800 0.29722000 0.13017000 1
|
# generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67080201
_cell_length_b 4.86260200
_cell_length_c 16.62209401
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.49877060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2CBrCl
_chemical_formula_sum 'H16 C8 Br8 Cl8'
_cell_volume 952.88422241
_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
H H0 1 0.67297500 0.11411100 0.54122600 1.0
H H1 1 0.82702500 0.61411100 0.95877400 1.0
H H2 1 0.32702500 0.88588900 0.45877400 1.0
H H3 1 0.17297500 0.38588900 0.04122600 1.0
H H4 1 0.72368250 0.22950350 0.65275200 1.0
H H5 1 0.77631750 0.72950350 0.84724800 1.0
H H6 1 0.27631750 0.77049650 0.34724800 1.0
H H7 1 0.22368250 0.27049650 0.15275200 1.0
H H8 1 0.17297500 0.61411100 0.54122600 1.0
H H9 1 0.32702500 0.11411100 0.95877400 1.0
H H10 1 0.82702500 0.38588900 0.45877400 1.0
H H11 1 0.67297500 0.88588900 0.04122600 1.0
H H12 1 0.22368250 0.72950350 0.65275200 1.0
H H13 1 0.27631750 0.22950350 0.84724800 1.0
H H14 1 0.77631750 0.27049650 0.34724800 1.0
H H15 1 0.72368250 0.77049650 0.15275200 1.0
C C16 1 0.70698600 0.05344600 0.60913900 1.0
C C17 1 0.79301400 0.55344600 0.89086100 1.0
C C18 1 0.29301400 0.94655400 0.39086100 1.0
C C19 1 0.20698600 0.44655400 0.10913900 1.0
C C20 1 0.20698600 0.55344600 0.60913900 1.0
C C21 1 0.29301400 0.05344600 0.89086100 1.0
C C22 1 0.79301400 0.44655400 0.39086100 1.0
C C23 1 0.70698600 0.94655400 0.10913900 1.0
Br Br24 1 0.58983000 0.83448800 0.63005200 1.0
Br Br25 1 0.91017000 0.33448800 0.86994800 1.0
Br Br26 1 0.41017000 0.16551200 0.36994800 1.0
Br Br27 1 0.08983000 0.66551200 0.13005200 1.0
Br Br28 1 0.08983000 0.33448800 0.63005200 1.0
Br Br29 1 0.41017000 0.83448800 0.86994800 1.0
Br Br30 1 0.91017000 0.66551200 0.36994800 1.0
Br Br31 1 0.58983000 0.16551200 0.13005200 1.0
Cl Cl32 1 0.33422100 0.36855900 0.63017000 1.0
Cl Cl33 1 0.66577900 0.36855900 0.86983000 1.0
Cl Cl34 1 0.66577900 0.63144100 0.36983000 1.0
Cl Cl35 1 0.33422100 0.63144100 0.13017000 1.0
Cl Cl36 1 0.83422100 0.86855900 0.63017000 1.0
Cl Cl37 1 0.16577900 0.86855900 0.86983000 1.0
Cl Cl38 1 0.16577900 0.13144100 0.36983000 1.0
Cl Cl39 1 0.83422100 0.13144100 0.13017000 1.0
|
[
[
4.039370486767206,
5.097616329094561,
9.190478350818701
],
[
5.440006204938987,
4.404305439911757,
15.937321124578961
],
[
3.1505595612852932,
1.2369981835763186,
7.698195254800744
],
[
1.7499238431135116,
1.930309072759121,
0.9513524810404868
],
[
4.32596470520503,
5.033567041756945,
10.980719279784012
],
[
6.262015550491921,
4.468354727249371,
14.3213386167503
],
[
2.8639653428474694,
1.3010474709139337,
5.9079543258354335
],
[
0.9279144975605779,
1.866259785421506,
2.5673349888691455
],
[
3.584843017216781,
5.098306802076441,
10.182388359670217
],
[
5.311710395597809,
4.403614966929878,
14.853798687551823
],
[
3.605087030835718,
1.236307710594438,
6.706285245949229
],
[
1.87821965245469,
1.9309995457410016,
2.0348749180676213
],
[
2.4867789932599584,
3.481554813080017,
10.311440621927556
],
[
4.306192131587144,
6.020366955926302,
14.394089966900408
],
[
4.703151054792541,
2.853059699590862,
6.577232983691891
],
[
2.8837379164653547,
0.3142475567445769,
2.4945836387190403
],
[
0.25627555963447657,
0.24243836662894042,
9.911010981425841
],
[
4.477714357198327,
2.924868889706499,
14.36982413745641
],
[
6.933654488418022,
6.092176146041939,
6.977662624193604
],
[
2.712215690854172,
3.409745622964379,
2.5188494681630336
]
] |
[
[
4.8036205298904076,
0,
0.7550682285965349
],
[
2.3863095181620917,
6.334614512670879,
0.47614732917873254
],
[
0,
0,
15.657458047844178
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
35,
35,
35,
35,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.466247
| 4.7406
| 0.067462
| 15
| 15
|
[
"Br",
"C",
"Cl",
"H"
] |
mp-1227367
|
mp-1227367
|
BeZn3O4
|
# generated using pymatgen
data_BeZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39693132
_cell_length_b 5.39693132
_cell_length_c 5.39693132
_cell_angle_alpha 131.56490438
_cell_angle_beta 131.56490438
_cell_angle_gamma 70.91708731
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeZn3O4
_chemical_formula_sum 'Be1 Zn3 O4'
_cell_volume 86.18009943
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1
Zn Zn2 1 0.25000000 0.75000000 0.50000000 1
Zn Zn3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.67059700 0.67059700 0.56337900 1
O O5 1 0.10721700 0.10721700 0.43662100 1
O O6 1 0.89278300 0.32940300 0.00000000 1
O O7 1 0.32940300 0.89278300 0.00000000 1
|
# generated using pymatgen
data_BeZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42766800
_cell_length_b 4.42766800
_cell_length_c 8.79198401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeZn3O4
_chemical_formula_sum 'Be2 Zn6 O8'
_cell_volume 172.36019928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Be Be1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.71831050 0.28168950 0.61109250 1.0
O O9 1 0.28168950 0.71831050 0.61109250 1.0
O O10 1 0.78168950 0.78168950 0.88890750 1.0
O O11 1 0.21831050 0.21831050 0.88890750 1.0
O O12 1 0.21831050 0.78168950 0.11109250 1.0
O O13 1 0.78168950 0.21831050 0.11109250 1.0
O O14 1 0.28168950 0.28168950 0.38890750 1.0
O O15 1 0.71831050 0.71831050 0.38890750 1.0
|
[
[
0,
0,
0
],
[
1.610544859244184,
1.977255642246353,
-1.8162398953760444
],
[
0.3968127946013619,
2.9658834633695292,
0.8822257647270219
],
[
2.8242769238870062,
0.9886278211231765,
0.8822257645208902
],
[
2.6202882633858318,
0.42399479090073894,
2.785115500327753
],
[
-0.1148795850895204,
2.6518794493356705,
2.785108339177163
],
[
2.8757341421412006,
3.5305204481032515,
-2.0438936227615025
],
[
1.061036616539224,
1.3026278806457505,
0.0025728417524097658
]
] |
[
[
4.038008988529828,
0,
-1.8162398955821757
],
[
-0.8169192700414603,
3.954511284492706,
-1.8162398951699132
],
[
0,
0,
5.39693132
]
] |
[
4,
30,
30,
30,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.077012
| 1.7784
| 0.041874
| 121
| 121
|
[
"Be",
"O",
"Zn"
] |
mp-19850
|
mp-19850
|
MnCo2Ge
|
# generated using pymatgen
data_MnCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06165105
_cell_length_b 4.06165105
_cell_length_c 4.06165105
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo2Ge
_chemical_formula_sum 'Mn1 Co2 Ge1'
_cell_volume 47.37975700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MnCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74404200
_cell_length_b 5.74404200
_cell_length_c 5.74404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo2Ge
_chemical_formula_sum 'Mn4 Co8 Ge4'
_cell_volume 189.51902805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.25000000 0.25000000 0.25000000 1.0
Co Co10 1 0.25000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3449953270718265,
1.658162097623255,
4.061651050000001
],
[
1.1724976635359132,
0.8290810488116275,
2.030825525000001
],
[
3.5174929906077397,
2.487243146434882,
6.092476575000001
],
[
0,
0,
0
]
] |
[
[
3.5174929906077392,
0,
2.0308255250000005
],
[
1.1724976635359132,
3.3163241952465086,
2.0308255250000005
],
[
0,
0,
4.06165105
]
] |
[
25,
27,
27,
32
] |
[
1,
1,
1
] | -0.262188
| 0
| 0
| 225
| 225
|
[
"Mn",
"Co",
"Ge"
] |
mp-1215337
|
mp-1215337
|
ZrTiNi
|
# generated using pymatgen
data_ZrTiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21438833
_cell_length_b 5.23088730
_cell_length_c 8.41077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.56404043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiNi
_chemical_formula_sum 'Zr4 Ti4 Ni4'
_cell_volume 199.79552282
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.32205800 0.32134400 0.56947700 1
Zr Zr1 1 0.65472200 0.65531900 0.45800800 1
Zr Zr2 1 0.65472200 0.65531900 0.04199200 1
Zr Zr3 1 0.32205800 0.32134400 0.93052300 1
Ti Ti4 1 0.86076900 0.86061800 0.75000000 1
Ti Ti5 1 0.15724200 0.66173300 0.25000000 1
Ti Ti6 1 0.66241600 0.15611500 0.25000000 1
Ti Ti7 1 0.16766600 0.16986900 0.25000000 1
Ni Ni8 1 0.00070500 0.00091400 0.50122900 1
Ni Ni9 1 0.00070500 0.00091400 0.99877100 1
Ni Ni10 1 0.84106000 0.35537500 0.75000000 1
Ni Ni11 1 0.35587800 0.84113500 0.75000000 1
|
# generated using pymatgen
data_ZrTiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26711907
_cell_length_b 9.02006163
_cell_length_c 8.41077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiNi
_chemical_formula_sum 'Zr8 Ti8 Ni8'
_cell_volume 399.59367466
_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
Zr Zr0 1 0.50000000 0.82134400 0.31947700 1.0
Zr Zr1 1 0.50000000 0.15466350 0.20800800 1.0
Zr Zr2 1 0.50000000 0.15466350 0.79199200 1.0
Zr Zr3 1 0.50000000 0.82134400 0.68052300 1.0
Zr Zr4 1 0.00000000 0.32134400 0.31947700 1.0
Zr Zr5 1 0.00000000 0.65466350 0.20800800 1.0
Zr Zr6 1 0.00000000 0.65466350 0.79199200 1.0
Zr Zr7 1 0.00000000 0.32134400 0.68052300 1.0
Ti Ti8 1 0.50000000 0.36033650 0.50000000 1.0
Ti Ti9 1 0.24739750 0.90913050 0.00000000 1.0
Ti Ti10 1 0.75260250 0.90913050 0.00000000 1.0
Ti Ti11 1 0.50000000 0.66841050 0.00000000 1.0
Ti Ti12 1 0.00000000 0.86033650 0.50000000 1.0
Ti Ti13 1 0.74739750 0.40913050 0.00000000 1.0
Ti Ti14 1 0.25260250 0.40913050 0.00000000 1.0
Ti Ti15 1 0.00000000 0.16841050 0.00000000 1.0
Ni Ni16 1 0.50000000 0.50045250 0.25122900 1.0
Ni Ni17 1 0.50000000 0.50045250 0.74877100 1.0
Ni Ni18 1 0.74248550 0.09786050 0.50000000 1.0
Ni Ni19 1 0.25751450 0.09786050 0.50000000 1.0
Ni Ni20 1 0.00000000 0.00045250 0.25122900 1.0
Ni Ni21 1 0.00000000 0.00045250 0.74877100 1.0
Ni Ni22 1 0.24248550 0.59786050 0.50000000 1.0
Ni Ni23 1 0.75751450 0.59786050 0.50000000 1.0
|
[
[
2.7089668029505507,
1.4639175347233935,
3.621031654802
],
[
0.11577068526738941,
2.9853769634329548,
4.558572221808
],
[
0.11577068526738941,
2.9853769634329548,
8.057588778192
],
[
2.7089668029505507,
1.4639175347233935,
0.5843553451979995
],
[
-1.4864050172221095,
3.920638882003638,
2.1026934999999995
],
[
2.693335981568216,
3.01459663788686,
6.308080500000001
],
[
1.3589658244468812,
0.7111988583366813,
6.3080805
],
[
3.903426742042793,
0.7738567009370894,
6.3080805
],
[
5.2083625464334125,
0.004163826387725246,
4.195050158754
],
[
5.2083625464334125,
0.004163826387725246,
0.010336841245999685
],
[
-0.08479540523125711,
1.6189494557306991,
2.1026935
],
[
1.1963780953945653,
3.8318819569357485,
2.1026935000000004
]
] |
[
[
5.21438833,
0,
3.1928919889229064e-16
],
[
-2.570721875206351,
4.55560873930552,
3.20299469432277e-16
],
[
0,
0,
8.410774
]
] |
[
40,
40,
40,
40,
22,
22,
22,
22,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.241842
| 0
| 0.061981
| 38
| 38
|
[
"Ni",
"Ti",
"Zr"
] |
mp-1079382
|
mp-1079382
|
YMg7
|
# generated using pymatgen
data_YMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56722029
_cell_length_b 6.56722029
_cell_length_c 6.56722029
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg7
_chemical_formula_sum 'Y1 Mg7'
_cell_volume 200.27639035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Mg Mg6 1 0.00000000 0.50000000 0.00000000 1
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28745200
_cell_length_b 9.28745200
_cell_length_c 9.28745200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg7
_chemical_formula_sum 'Y4 Mg28'
_cell_volume 801.10556170
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.00000000 1.0
Mg Mg7 1 0.75000000 0.00000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.00000000 1.0
Mg Mg10 1 0.75000000 0.00000000 0.75000000 1.0
Mg Mg11 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg12 1 0.00000000 0.75000000 0.75000000 1.0
Mg Mg13 1 0.75000000 0.75000000 0.50000000 1.0
Mg Mg14 1 0.75000000 0.50000000 0.75000000 1.0
Mg Mg15 1 0.00000000 0.75000000 0.25000000 1.0
Mg Mg16 1 0.75000000 0.25000000 0.50000000 1.0
Mg Mg17 1 0.75000000 0.50000000 0.25000000 1.0
Mg Mg18 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg19 1 0.50000000 0.25000000 0.75000000 1.0
Mg Mg20 1 0.25000000 0.25000000 0.50000000 1.0
Mg Mg21 1 0.25000000 0.00000000 0.75000000 1.0
Mg Mg22 1 0.50000000 0.25000000 0.25000000 1.0
Mg Mg23 1 0.25000000 0.75000000 0.50000000 1.0
Mg Mg24 1 0.25000000 0.00000000 0.25000000 1.0
Mg Mg25 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg26 1 0.50000000 0.75000000 0.25000000 1.0
Mg Mg27 1 0.25000000 0.75000000 0.00000000 1.0
Mg Mg28 1 0.25000000 0.50000000 0.25000000 1.0
Mg Mg29 1 0.50000000 0.75000000 0.75000000 1.0
Mg Mg30 1 0.25000000 0.25000000 0.00000000 1.0
Mg Mg31 1 0.25000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.7915864022590715,
2.6810564564920942,
6.567220289999999
],
[
3.7915864022590715,
2.6810564564920942,
3.2836101449999995
],
[
0.9478966005647672,
2.6810564564920942,
4.925415217499999
],
[
0.9478966005647672,
2.6810564564920942,
1.6418050725
],
[
1.8957932011295344,
5.3621129129841885,
6.56722029
],
[
4.739483002823839,
5.3621129129841885,
4.925415217499999
],
[
4.739483002823839,
5.3621129129841885,
8.209025362499998
]
] |
[
[
5.687379603388608,
0,
3.283610144999999
],
[
1.8957932011295344,
5.3621129129841885,
3.283610145
],
[
0,
0,
6.567220289999999
]
] |
[
39,
12,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.021096
| 0
| 0.078658
| 225
| 225
|
[
"Mg",
"Y"
] |
mp-1078363
|
mp-1078363
|
Ce2BiN
|
# generated using pymatgen
data_Ce2BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68460100
_cell_length_b 4.68460100
_cell_length_c 9.20080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2BiN
_chemical_formula_sum 'Ce4 Bi2 N2'
_cell_volume 201.91607635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.00000000 1
Ce Ce1 1 0.25000000 0.75000000 0.00000000 1
Ce Ce2 1 0.75000000 0.75000000 0.67076700 1
Ce Ce3 1 0.25000000 0.25000000 0.32923300 1
Bi Bi4 1 0.75000000 0.75000000 0.30203700 1
Bi Bi5 1 0.25000000 0.25000000 0.69796300 1
N N6 1 0.75000000 0.75000000 0.91193900 1
N N7 1 0.25000000 0.25000000 0.08806100 1
|
# generated using pymatgen
data_Ce2BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68460100
_cell_length_b 4.68460100
_cell_length_c 9.20080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2BiN
_chemical_formula_sum 'Ce4 Bi2 N2'
_cell_volume 201.91607635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.67076700 1.0
Ce Ce3 1 0.50000000 0.00000000 0.32923300 1.0
Bi Bi4 1 0.00000000 0.50000000 0.30203700 1.0
Bi Bi5 1 0.50000000 0.00000000 0.69796300 1.0
N N6 1 0.00000000 0.50000000 0.91193900 1.0
N N7 1 0.50000000 0.00000000 0.08806100 1.0
|
[
[
3.5134507499999996,
1.17115025,
2.8684908099662447e-16
],
[
1.1711502499999997,
3.5134507499999996,
2.8684908099662447e-16
],
[
3.5134507499999996,
3.5134507499999996,
6.171594355134
],
[
1.17115025,
1.17115025,
3.029207644866
],
[
3.5134507499999996,
3.5134507499999996,
2.7789826336740004
],
[
1.17115025,
1.17115025,
6.421819366326
],
[
3.5134507499999996,
3.5134507499999996,
8.390570175078
],
[
1.17115025,
1.17115025,
0.8102318249220001
]
] |
[
[
4.684601,
0,
2.8684908099662447e-16
],
[
-2.8684908099662447e-16,
4.684601,
2.8684908099662447e-16
],
[
0,
0,
9.200802
]
] |
[
58,
58,
58,
58,
83,
83,
7,
7
] |
[
1,
1,
1
] | -1.237763
| 0
| 0.008234
| 129
| 129
|
[
"Bi",
"Ce",
"N"
] |
mp-388
|
mp-388
|
ErPb3
|
# generated using pymatgen
data_ErPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87929200
_cell_length_b 4.87929200
_cell_length_c 4.87929200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPb3
_chemical_formula_sum 'Er1 Pb3'
_cell_volume 116.16369755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87929200
_cell_length_b 4.87929200
_cell_length_c 4.87929200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPb3
_chemical_formula_sum 'Er1 Pb3'
_cell_volume 116.16369755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.493852332476322e-16,
2.439646,
2.439646
],
[
2.439646,
2.439646,
2.987704664952644e-16
],
[
2.439646,
0,
2.439646
]
] |
[
[
4.879292,
0,
2.987704664952644e-16
],
[
-2.987704664952644e-16,
4.879292,
2.987704664952644e-16
],
[
0,
0,
4.879292
]
] |
[
68,
82,
82,
82
] |
[
1,
1,
1
] | -0.238689
| 0
| 0
| 221
| 221
|
[
"Er",
"Pb"
] |
mp-1222947
|
mp-1222947
|
LaNO4
|
# generated using pymatgen
data_LaNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88890100
_cell_length_b 4.76614900
_cell_length_c 8.84026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNO4
_chemical_formula_sum 'La2 N2 O8'
_cell_volume 163.85510739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.75000000 0.12809100 1
La La1 1 0.25000000 0.25000000 0.87190900 1
N N2 1 0.75000000 0.75000000 0.63980500 1
N N3 1 0.25000000 0.25000000 0.36019500 1
O O4 1 0.75000000 0.75000000 0.50071900 1
O O5 1 0.25000000 0.25000000 0.49928100 1
O O6 1 0.25000000 0.75000000 0.97934100 1
O O7 1 0.75000000 0.25000000 0.02065900 1
O O8 1 0.25000000 0.48027900 0.28471000 1
O O9 1 0.25000000 0.01972100 0.28471000 1
O O10 1 0.75000000 0.51972100 0.71529000 1
O O11 1 0.75000000 0.98027900 0.71529000 1
|
# generated using pymatgen
data_LaNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88890100
_cell_length_b 4.76614900
_cell_length_c 8.84026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNO4
_chemical_formula_sum 'La2 N2 O8'
_cell_volume 163.85510739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.12809100 1.0
La La1 1 0.00000000 0.00000000 0.87190900 1.0
N N2 1 0.50000000 0.50000000 0.63980500 1.0
N N3 1 0.00000000 0.00000000 0.36019500 1.0
O O4 1 0.50000000 0.50000000 0.50071900 1.0
O O5 1 0.00000000 0.00000000 0.49928100 1.0
O O6 1 0.00000000 0.50000000 0.97934100 1.0
O O7 1 0.50000000 0.00000000 0.02065900 1.0
O O8 1 0.00000000 0.23027900 0.28471000 1.0
O O9 1 0.00000000 0.76972100 0.28471000 1.0
O O10 1 0.50000000 0.26972100 0.71529000 1.0
O O11 1 0.50000000 0.73027900 0.71529000 1.0
|
[
[
2.91667575,
3.5746117500000003,
1.1323588964790003
],
[
0.9722252499999999,
1.19153725,
7.707910103521
],
[
2.91667575,
3.5746117500000003,
5.656048307544999
],
[
0.9722252499999999,
1.19153725,
3.184220692455
],
[
2.91667575,
3.5746117500000003,
4.426490653411
],
[
0.9722252499999999,
1.19153725,
4.413778346589
],
[
0.9722252499999998,
3.5746117500000003,
8.657637882729
],
[
2.91667575,
1.19153725,
0.18263111727100023
],
[
0.9722252499999999,
2.289081275571,
2.51691298699
],
[
0.97222525,
0.093993224429,
2.51691298699
],
[
2.91667575,
2.4770677244290003,
6.32335601301
],
[
2.9166757499999996,
4.672155775571,
6.32335601301
]
] |
[
[
3.888901,
0,
2.3812650809254707e-16
],
[
-2.9184245585546796e-16,
4.766149,
2.9184245585546796e-16
],
[
0,
0,
8.840269
]
] |
[
57,
57,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.130145
| 2.6642
| 0.017021
| 59
| 59
|
[
"La",
"N",
"O"
] |
mp-13314
|
mp-13314
|
ScTlTe2
|
# generated using pymatgen
data_ScTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50831938
_cell_length_b 8.50831938
_cell_length_c 8.50831884
_cell_angle_alpha 29.06637016
_cell_angle_beta 29.06637016
_cell_angle_gamma 29.06637516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlTe2
_chemical_formula_sum 'Sc1 Tl1 Te2'
_cell_volume 128.59409902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.73409400 0.73409400 0.73409400 1
Te Te3 1 0.26590600 0.26590600 0.26590600 1
|
# generated using pymatgen
data_ScTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27016757
_cell_length_b 4.27016757
_cell_length_c 24.42990935
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlTe2
_chemical_formula_sum 'Sc3 Tl3 Te6'
_cell_volume 385.78232309
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.33333333 1.0
Sc Sc2 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
Te Te6 1 0.66666667 0.33333333 0.06742733 1.0
Te Te7 1 0.00000000 0.00000000 0.26590600 1.0
Te Te8 1 0.33333333 0.66666667 0.40076067 1.0
Te Te9 1 0.66666667 0.33333333 0.59923933 1.0
Te Te10 1 0.00000000 0.00000000 0.73409400 1.0
Te Te11 1 0.33333333 0.66666667 0.93257267 1.0
|
[
[
0,
0,
0
],
[
3.0307024101374456,
1.8282094031088925,
5.325717657359008
],
[
4.449640910134876,
2.6841551071316383,
8.360488033798768
],
[
1.611763910140015,
0.9722636990861461,
2.2909472809192506
]
] |
[
[
4.133532437406337,
0,
1.0715582373590087
],
[
1.927872382868555,
3.656418806217785,
1.0715582373590087
],
[
0,
0,
8.50831884
]
] |
[
21,
81,
52,
52
] |
[
1,
1,
1
] | -1.131594
| 0.1338
| 0
| 166
| 166
|
[
"Sc",
"Tl",
"Te"
] |
mp-975599
|
mp-975599
|
Pr3Er
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39232950
_cell_length_b 7.39232950
_cell_length_c 5.94381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999556
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr6 Er2'
_cell_volume 281.29295837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16771000 0.33541900 0.25000000 1
Pr Pr1 1 0.66458100 0.83229000 0.25000000 1
Pr Pr2 1 0.16771000 0.83229000 0.25000000 1
Pr Pr3 1 0.83229000 0.66458100 0.75000000 1
Pr Pr4 1 0.33541900 0.16771000 0.75000000 1
Pr Pr5 1 0.83229000 0.16771000 0.75000000 1
Er Er6 1 0.33333300 0.66666700 0.75000000 1
Er Er7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39232950
_cell_length_b 7.39232950
_cell_length_c 5.94381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr6 Er2'
_cell_volume 281.29294550
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16770950 0.33541900 0.25000000 1.0
Pr Pr1 1 0.66458100 0.83229050 0.25000000 1.0
Pr Pr2 1 0.16770950 0.83229050 0.25000000 1.0
Pr Pr3 1 0.83229050 0.66458100 0.75000000 1.0
Pr Pr4 1 0.33541900 0.16770950 0.75000000 1.0
Pr Pr5 1 0.83229050 0.16770950 0.75000000 1.0
Er Er6 1 0.33333333 0.66666667 0.75000000 1.0
Er Er7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.457864250000002,
5.328275159080431,
-1.836521184563986
],
[
4.457864250000001,
2.147334133034878,
-0.000003862567291689918
],
[
4.457864250000002,
5.328275159080431,
1.8365129664305138
],
[
1.4859547500000005,
1.0736702674901522,
5.532685438460481
],
[
1.485954750000001,
4.254611293535704,
3.6961681164637863
],
[
1.4859547499999999,
1.0736702674901522,
1.8596512874659805
],
[
1.485954750000001,
4.267963617713723,
-3.307356709534548e-7
],
[
4.457864250000001,
2.133981808856861,
3.696164584632165
]
] |
[
[
5.943819,
0,
3.639539456530611e-16
],
[
2.4510287872406672e-15,
6.401945426570584,
-3.6961652461035057
],
[
0,
0,
7.392329500000001
]
] |
[
59,
59,
59,
59,
59,
59,
68,
68
] |
[
1,
1,
1
] | 0.027525
| 0
| 0.027525
| 194
| 194
|
[
"Er",
"Pr"
] |
mp-6257
|
mp-6257
|
CsNb(BO3)2
|
# generated using pymatgen
data_CsNb(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10355000
_cell_length_b 7.64461400
_cell_length_c 9.88035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNb(BO3)2
_chemical_formula_sum 'Cs2 Nb2 B4 O12'
_cell_volume 309.94725610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46830100 0.50000000 0.72522900 1
Cs Cs1 1 0.53169900 0.00000000 0.22522900 1
Nb Nb2 1 0.11601300 0.50000000 0.33315700 1
Nb Nb3 1 0.88398700 0.00000000 0.83315700 1
B B4 1 0.98933000 0.66321600 0.04507200 1
B B5 1 0.01067000 0.83678400 0.54507200 1
B B6 1 0.01067000 0.16321600 0.54507200 1
B B7 1 0.98933000 0.33678400 0.04507200 1
O O8 1 0.93711600 0.80837600 0.96774800 1
O O9 1 0.06288400 0.69162400 0.46774800 1
O O10 1 0.06288400 0.30837600 0.46774800 1
O O11 1 0.93711600 0.19162400 0.96774800 1
O O12 1 0.94304200 0.82238100 0.67957900 1
O O13 1 0.05695800 0.67761900 0.17957900 1
O O14 1 0.05695800 0.32238100 0.17957900 1
O O15 1 0.94304200 0.17761900 0.67957900 1
O O16 1 0.44202000 0.00000000 0.83363700 1
O O17 1 0.55798000 0.50000000 0.33363700 1
O O18 1 0.03329500 0.00000000 0.47955900 1
O O19 1 0.96670500 0.50000000 0.97955900 1
|
# generated using pymatgen
data_CsNb(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10355000
_cell_length_b 7.64461400
_cell_length_c 9.88035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNb(BO3)2
_chemical_formula_sum 'Cs2 Nb2 B4 O12'
_cell_volume 309.94725610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46830100 0.50000000 0.27477100 1.0
Cs Cs1 1 0.53169900 0.00000000 0.77477100 1.0
Nb Nb2 1 0.11601300 0.50000000 0.66684300 1.0
Nb Nb3 1 0.88398700 0.00000000 0.16684300 1.0
B B4 1 0.98933000 0.66321600 0.95492800 1.0
B B5 1 0.01067000 0.83678400 0.45492800 1.0
B B6 1 0.01067000 0.16321600 0.45492800 1.0
B B7 1 0.98933000 0.33678400 0.95492800 1.0
O O8 1 0.93711600 0.80837600 0.03225200 1.0
O O9 1 0.06288400 0.69162400 0.53225200 1.0
O O10 1 0.06288400 0.30837600 0.53225200 1.0
O O11 1 0.93711600 0.19162400 0.03225200 1.0
O O12 1 0.94304200 0.82238100 0.32042100 1.0
O O13 1 0.05695800 0.67761900 0.82042100 1.0
O O14 1 0.05695800 0.32238100 0.82042100 1.0
O O15 1 0.94304200 0.17761900 0.32042100 1.0
O O16 1 0.44202000 0.00000000 0.16636300 1.0
O O17 1 0.55798000 0.50000000 0.66636300 1.0
O O18 1 0.03329500 0.00000000 0.52044100 1.0
O O19 1 0.96670500 0.50000000 0.02044100 1.0
|
[
[
1.92169656855,
3.822307,
7.165519251066001
],
[
2.1818534314500004,
0,
2.2253422510660004
],
[
0.47606514614999984,
3.822307,
3.2917090975780003
],
[
3.62748485385,
0,
8.231886097578
],
[
4.059765121500001,
5.070030318624,
0.4453273154880006
],
[
0.04378487849999962,
6.396890681376,
5.385504315488001
],
[
0.04378487849999993,
1.247723318624,
5.385504315488
],
[
4.059765121500001,
2.5745836813759997,
0.4453273154880004
],
[
3.8455023617999995,
6.179722486864,
9.561692822792002
],
[
0.25804763819999965,
5.287198513136,
4.621515822792
],
[
0.2580476381999998,
2.357415486864,
4.621515822792
],
[
3.8455023618,
1.4648915131359999,
9.561692822792
],
[
3.8698199991,
6.286785305934,
6.714481090966001
],
[
0.2337300008999997,
5.180135694065999,
1.7743040909660004
],
[
0.23373000089999987,
2.4644783059339996,
1.7743040909660002
],
[
3.8698199991000006,
1.357828694066,
6.714481090966001
],
[
1.8138511710000003,
0,
8.236628667498
],
[
2.2896988289999998,
3.822307,
3.2964516674980007
],
[
0.13662769725,
0,
4.738212683886
],
[
3.96692230275,
3.822307,
9.678389683886001
]
] |
[
[
4.10355,
0,
2.5126996863205607e-16
],
[
-4.680976032908522e-16,
7.644614,
4.680976032908522e-16
],
[
0,
0,
9.880354
]
] |
[
55,
55,
41,
41,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.899154
| 3.3163
| 0
| 31
| 31
|
[
"B",
"Cs",
"Nb",
"O"
] |
mp-14638
|
mp-14638
|
Rb2LiGaF6
|
# generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27361345
_cell_length_b 10.27361345
_cell_length_c 10.27361381
_cell_angle_alpha 33.76325633
_cell_angle_beta 33.76325633
_cell_angle_gamma 33.76325801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiGaF6
_chemical_formula_sum 'Rb4 Li2 Ga2 F12'
_cell_volume 298.42743386
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71712400 0.71712400 0.71712400 1
Rb Rb1 1 0.28287600 0.28287600 0.28287600 1
Rb Rb2 1 0.87243800 0.87243800 0.87243800 1
Rb Rb3 1 0.12756200 0.12756200 0.12756200 1
Li Li4 1 0.40405800 0.40405800 0.40405800 1
Li Li5 1 0.59594200 0.59594200 0.59594200 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.19317400 0.72753500 0.19317400 1
F F9 1 0.80682600 0.27246500 0.80682600 1
F F10 1 0.19317400 0.19317400 0.72753500 1
F F11 1 0.72753500 0.19317400 0.19317400 1
F F12 1 0.80682600 0.80682600 0.27246500 1
F F13 1 0.27246500 0.80682600 0.80682600 1
F F14 1 0.16486600 0.60673500 0.60673500 1
F F15 1 0.60673500 0.60673500 0.16486600 1
F F16 1 0.60673500 0.16486600 0.60673500 1
F F17 1 0.39326500 0.83513400 0.39326500 1
F F18 1 0.83513400 0.39326500 0.39326500 1
F F19 1 0.39326500 0.39326500 0.83513400 1
|
# generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96681991
_cell_length_b 5.96681991
_cell_length_c 29.03644957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiGaF6
_chemical_formula_sum 'Rb12 Li6 Ga6 F36'
_cell_volume 895.28231020
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.05045733 1.0
Rb Rb1 1 0.00000000 0.00000000 0.28287600 1.0
Rb Rb2 1 0.66666667 0.33333333 0.20577133 1.0
Rb Rb3 1 0.00000000 0.00000000 0.12756200 1.0
Rb Rb4 1 0.33333333 0.66666667 0.38379067 1.0
Rb Rb5 1 0.66666667 0.33333333 0.61620933 1.0
Rb Rb6 1 0.33333333 0.66666667 0.53910467 1.0
Rb Rb7 1 0.66666667 0.33333333 0.46089533 1.0
Rb Rb8 1 0.00000000 0.00000000 0.71712400 1.0
Rb Rb9 1 0.33333333 0.66666667 0.94954267 1.0
Rb Rb10 1 0.00000000 0.00000000 0.87243800 1.0
Rb Rb11 1 0.33333333 0.66666667 0.79422867 1.0
Li Li12 1 0.33333333 0.66666667 0.07072467 1.0
Li Li13 1 0.33333333 0.66666667 0.26260867 1.0
Li Li14 1 0.00000000 0.00000000 0.40405800 1.0
Li Li15 1 0.00000000 0.00000000 0.59594200 1.0
Li Li16 1 0.66666667 0.33333333 0.73739133 1.0
Li Li17 1 0.66666667 0.33333333 0.92927533 1.0
Ga Ga18 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga19 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga20 1 1.00000000 1.00000000 0.50000000 1.0
Ga Ga21 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga22 1 0.66666667 0.33333333 0.83333333 1.0
Ga Ga23 1 0.33333333 0.66666667 0.66666667 1.0
F F24 1 0.15521300 0.84478700 0.03796100 1.0
F F25 1 0.51145367 0.48854633 0.29537233 1.0
F F26 1 0.15521300 0.31042600 0.03796100 1.0
F F27 1 0.68957400 0.84478700 0.03796100 1.0
F F28 1 0.51145367 0.02290733 0.29537233 1.0
F F29 1 0.97709267 0.48854633 0.29537233 1.0
F F30 1 0.03875400 0.51937700 0.12611200 1.0
F F31 1 0.48062300 0.96124600 0.12611200 1.0
F F32 1 0.48062300 0.51937700 0.12611200 1.0
F F33 1 0.18604367 0.81395633 0.20722133 1.0
F F34 1 0.62791267 0.81395633 0.20722133 1.0
F F35 1 0.18604367 0.37208733 0.20722133 1.0
F F36 1 0.82187967 0.17812033 0.37129433 1.0
F F37 1 0.17812033 0.82187967 0.62870567 1.0
F F38 1 0.82187967 0.64375933 0.37129433 1.0
F F39 1 0.35624067 0.17812033 0.37129433 1.0
F F40 1 0.17812033 0.35624067 0.62870567 1.0
F F41 1 0.64375933 0.82187967 0.62870567 1.0
F F42 1 0.70542067 0.85271033 0.45944533 1.0
F F43 1 0.14728967 0.29457933 0.45944533 1.0
F F44 1 0.14728967 0.85271033 0.45944533 1.0
F F45 1 0.85271033 0.14728967 0.54055467 1.0
F F46 1 0.29457933 0.14728967 0.54055467 1.0
F F47 1 0.85271033 0.70542067 0.54055467 1.0
F F48 1 0.48854633 0.51145367 0.70462767 1.0
F F49 1 0.84478700 0.15521300 0.96203900 1.0
F F50 1 0.48854633 0.97709267 0.70462767 1.0
F F51 1 0.02290733 0.51145367 0.70462767 1.0
F F52 1 0.84478700 0.68957400 0.96203900 1.0
F F53 1 0.31042600 0.15521300 0.96203900 1.0
F F54 1 0.37208733 0.18604367 0.79277867 1.0
F F55 1 0.81395633 0.62791267 0.79277867 1.0
F F56 1 0.81395633 0.18604367 0.79277867 1.0
F F57 1 0.51937700 0.48062300 0.87388800 1.0
F F58 1 0.96124600 0.48062300 0.87388800 1.0
F F59 1 0.51937700 0.03875400 0.87388800 1.0
|
[
[
5.953287588358327,
3.648356192295508,
11.203651233773872
],
[
2.348327736687728,
1.4391268542843143,
2.5354370177748575
],
[
7.242644670952531,
4.438513534192008,
6.954979765329545
],
[
1.0589706540935249,
0.6489695123878153,
6.7841084862191785
],
[
3.3543340850074586,
2.05563822483495,
9.494072745380358
],
[
4.9472812400385955,
3.0318448217448726,
4.245015506168374
],
[
4.150807662523027,
2.543741523289911,
6.869544125774364
],
[
0,
0,
0
],
[
4.654691920827485,
0.9827694500400105,
10.698970602277715
],
[
3.6469234042185694,
4.104713596539812,
3.0401176492710134
],
[
1.6036562388004467,
0.9827694500400107,
9.773063408247502
],
[
2.988680023480343,
3.701321978293451,
10.698970602277713
],
[
6.697959086245609,
4.104713596539812,
3.9660248433012213
],
[
5.312935301565712,
1.3861610682863712,
3.0401176492710134
],
[
3.8915891425828435,
0.838752979957429,
7.723717627866558
],
[
5.036880574241818,
3.086754026266609,
8.489360490872905
],
[
2.513945543838017,
3.086754026266608,
7.723717627866558
],
[
5.787669781208038,
2.0007290203132144,
6.015370623682165
],
[
4.410026182463211,
4.248730066622394,
6.015370623682165
],
[
3.2647347508042364,
2.0007290203132135,
5.24972776067582
]
] |
[
[
5.709690044795631,
0,
1.7327372207743634
],
[
2.591925280250423,
5.087483046579822,
1.7327372207743637
],
[
0,
0,
10.27361381
]
] |
[
37,
37,
37,
37,
3,
3,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.09138
| 6.1326
| 0
| 166
| 166
|
[
"F",
"Ga",
"Li",
"Rb"
] |
mp-1187695
|
mp-1187695
|
V3Cr
|
# generated using pymatgen
data_V3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17713714
_cell_length_b 4.17713714
_cell_length_c 4.17713714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Cr
_chemical_formula_sum 'V3 Cr1'
_cell_volume 51.53724569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90736400
_cell_length_b 5.90736400
_cell_length_c 5.90736400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Cr
_chemical_formula_sum 'V12 Cr4'
_cell_volume 206.14898227
_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 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.00000000 0.50000000 0.00000000 1.0
V V3 1 0.75000000 0.75000000 0.25000000 1.0
V V4 1 0.75000000 0.75000000 0.75000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.25000000 0.25000000 0.25000000 1.0
V V7 1 0.25000000 0.25000000 0.75000000 1.0
V V8 1 0.50000000 0.50000000 0.50000000 1.0
V V9 1 0.25000000 0.75000000 0.75000000 1.0
V V10 1 0.25000000 0.75000000 0.25000000 1.0
V V11 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.6175068783314757,
2.5579636446571645,
6.265705710000001
],
[
1.2058356261104919,
0.8526545482190552,
2.088568570000002
],
[
2.411671252220984,
1.7053090964381092,
4.177137140000001
],
[
0,
0,
0
]
] |
[
[
3.617506878331475,
0,
2.0885685700000005
],
[
1.2058356261104917,
3.4106181928762194,
2.08856857
],
[
0,
0,
4.177137139999999
]
] |
[
23,
23,
23,
24
] |
[
1,
1,
1
] | -0.028531
| 0
| 0
| 225
| 225
|
[
"Cr",
"V"
] |
mp-1223090
|
mp-1223090
|
La2VCo16
|
# generated using pymatgen
data_La2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33584765
_cell_length_b 6.33584765
_cell_length_c 6.33584804
_cell_angle_alpha 83.02749245
_cell_angle_beta 83.02749245
_cell_angle_gamma 83.02749180
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2VCo16
_chemical_formula_sum 'La2 V1 Co16'
_cell_volume 249.11910137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65552100 0.65552100 0.65552100 1
La La1 1 0.34956900 0.34957000 0.34957000 1
V V2 1 0.09256300 0.09256300 0.09256300 1
Co Co3 1 0.34138000 0.34138000 0.85388900 1
Co Co4 1 0.85388900 0.34138000 0.34138000 1
Co Co5 1 0.34138000 0.85388900 0.34138000 1
Co Co6 1 0.65915400 0.65915400 0.14578600 1
Co Co7 1 0.14578600 0.65915400 0.65915400 1
Co Co8 1 0.65915400 0.14578600 0.65915400 1
Co Co9 1 0.71262300 0.28607600 0.99856500 1
Co Co10 1 0.99856500 0.71262300 0.28607600 1
Co Co11 1 0.28607600 0.99856500 0.71262300 1
Co Co12 1 0.99856500 0.28607600 0.71262300 1
Co Co13 1 0.71262300 0.99856500 0.28607600 1
Co Co14 1 0.28607600 0.71262300 0.99856500 1
Co Co15 1 0.00040300 0.00040300 0.50060500 1
Co Co16 1 0.50060500 0.00040300 0.00040300 1
Co Co17 1 0.00040300 0.50060500 0.00040300 1
Co Co18 1 0.90566100 0.90566100 0.90566100 1
|
# generated using pymatgen
data_La2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39879615
_cell_length_b 8.39879615
_cell_length_c 12.23386165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2VCo16
_chemical_formula_sum 'La6 V3 Co48'
_cell_volume 747.35729421
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.32218767 1.0
La La1 1 0.33333333 0.66666667 0.01623633 1.0
La La2 1 0.00000000 0.00000000 0.65552100 1.0
La La3 1 0.00000000 0.00000000 0.34956967 1.0
La La4 1 0.66666667 0.33333333 0.98885433 1.0
La La5 1 0.66666667 0.33333333 0.68290300 1.0
V V6 1 0.33333333 0.66666667 0.75922967 1.0
V V7 1 0.00000000 0.00000000 0.09256300 1.0
V V8 1 0.66666667 0.33333333 0.42589633 1.0
Co Co9 1 0.16249700 0.32499400 0.17888300 1.0
Co Co10 1 0.67500600 0.83750300 0.17888300 1.0
Co Co11 1 0.16249700 0.83750300 0.17888300 1.0
Co Co12 1 0.50445600 0.00891200 0.15469800 1.0
Co Co13 1 0.99108800 0.49554400 0.15469800 1.0
Co Co14 1 0.50445600 0.49554400 0.15469800 1.0
Co Co15 1 0.38020167 0.33385633 0.33242133 1.0
Co Co16 1 0.66614367 0.04634533 0.33242133 1.0
Co Co17 1 0.95365467 0.61979833 0.33242133 1.0
Co Co18 1 0.66614367 0.61979833 0.33242133 1.0
Co Co19 1 0.38020167 0.04634533 0.33242133 1.0
Co Co20 1 0.95365467 0.33385633 0.33242133 1.0
Co Co21 1 0.16659933 0.33319867 0.83380367 1.0
Co Co22 1 0.66680133 0.83340067 0.83380367 1.0
Co Co23 1 0.16659933 0.83340067 0.83380367 1.0
Co Co24 1 0.33333333 0.66666667 0.57232767 1.0
Co Co25 1 0.82916367 0.65832733 0.51221633 1.0
Co Co26 1 0.34167267 0.17083633 0.51221633 1.0
Co Co27 1 0.82916367 0.17083633 0.51221633 1.0
Co Co28 1 0.17112267 0.34224533 0.48803133 1.0
Co Co29 1 0.65775467 0.82887733 0.48803133 1.0
Co Co30 1 0.17112267 0.82887733 0.48803133 1.0
Co Co31 1 0.04686833 0.66718967 0.66575467 1.0
Co Co32 1 0.33281033 0.37967867 0.66575467 1.0
Co Co33 1 0.62032133 0.95313167 0.66575467 1.0
Co Co34 1 0.33281033 0.95313167 0.66575467 1.0
Co Co35 1 0.04686833 0.37967867 0.66575467 1.0
Co Co36 1 0.62032133 0.66718967 0.66575467 1.0
Co Co37 1 0.83326600 0.66653200 0.16713700 1.0
Co Co38 1 0.33346800 0.16673400 0.16713700 1.0
Co Co39 1 0.83326600 0.16673400 0.16713700 1.0
Co Co40 1 0.00000000 0.00000000 0.90566100 1.0
Co Co41 1 0.49583033 0.99166067 0.84554967 1.0
Co Co42 1 0.00833933 0.50416967 0.84554967 1.0
Co Co43 1 0.49583033 0.50416967 0.84554967 1.0
Co Co44 1 0.83778933 0.67557867 0.82136467 1.0
Co Co45 1 0.32442133 0.16221067 0.82136467 1.0
Co Co46 1 0.83778933 0.16221067 0.82136467 1.0
Co Co47 1 0.71353500 0.00052300 0.99908800 1.0
Co Co48 1 0.99947700 0.71301200 0.99908800 1.0
Co Co49 1 0.28698800 0.28646500 0.99908800 1.0
Co Co50 1 0.99947700 0.28646500 0.99908800 1.0
Co Co51 1 0.71353500 0.71301200 0.99908800 1.0
Co Co52 1 0.28698800 0.00052300 0.99908800 1.0
Co Co53 1 0.49993267 0.99986533 0.50047033 1.0
Co Co54 1 0.00013467 0.50006733 0.50047033 1.0
Co Co55 1 0.49993267 0.50006733 0.50047033 1.0
Co Co56 1 0.66666667 0.33333333 0.23899433 1.0
|
[
[
2.4009452794477006,
2.1536942851626955,
2.712463493459561
],
[
4.533359283529979,
4.066516471519767,
5.121554274714426
],
[
6.324642667756767,
5.673326620912108,
7.145253368462123
],
[
4.590441158822003,
4.117714374733598,
1.9388632747286305
],
[
4.241527036464135,
0.9134908824613603,
4.791857389858741
],
[
1.3672766806716774,
4.117714374733598,
4.791857389858741
],
[
2.375624043029127,
2.130980647065756,
5.936478509998021
],
[
2.7251229692267427,
5.340574636207048,
3.078702582363356
],
[
5.604190764431243,
2.130980647065756,
3.0787025823633556
],
[
4.685506733813123,
1.7966906620931913,
0.7792205888951717
],
[
1.8082883032356296,
0.008971668227115127,
4.745447375341726
],
[
0.4950613685152137,
4.463476841376377,
2.3709796473088462
],
[
4.490838538766298,
0.008971668227115821,
2.3709796473088467
],
[
0.2046698394896137,
1.7966906620931906,
4.745447375341726
],
[
2.293348027308055,
4.463476841376377,
0.7792205888951714
],
[
6.966978243957058,
6.249514038201968,
4.701726937588441
],
[
6.626442679056441,
3.1222343235402588,
7.4862114293267545
],
[
3.8212123777971487,
6.249514038201968,
7.4862114293267545
],
[
0.65752274222178,
0.5898105985211399,
0.7428351031833041
]
] |
[
[
6.288990979963914,
0,
0.7691280114149209
],
[
0.6807960881816072,
6.25203360774589,
0.7691280114149209
],
[
0,
0,
6.33584804
]
] |
[
57,
57,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.051451
| 0
| 0.020474
| 160
| 160
|
[
"Co",
"La",
"V"
] |
mp-1008786
|
mp-1008786
|
MgTe
|
# generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22788478
_cell_length_b 4.22788478
_cell_length_c 4.22788478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe
_chemical_formula_sum 'Mg1 Te1'
_cell_volume 53.43852136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97913200
_cell_length_b 5.97913200
_cell_length_c 5.97913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe
_chemical_formula_sum 'Mg4 Te4'
_cell_volume 213.75408501
_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.4409704158357215,
1.7260267337131854,
4.227884780000001
]
] |
[
[
3.661455623753583,
0,
2.1139423899999996
],
[
1.2204852079178599,
3.4520534674263708,
2.11394239
],
[
0,
0,
4.227884779999999
]
] |
[
12,
52
] |
[
1,
1,
1
] | -1.021218
| 0.6289
| 0.065418
| 225
| 225
|
[
"Mg",
"Te"
] |
mp-1221867
|
mp-1221867
|
Mn2NiO3
|
# generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13189557
_cell_length_b 3.13189557
_cell_length_c 7.60501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiO3
_chemical_formula_sum 'Mn2 Ni1 O3'
_cell_volume 64.60187452
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.67350600 1
Mn Mn1 1 0.66666700 0.33333300 0.32649400 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.15391800 1
O O4 1 0.66666700 0.33333300 0.84608200 1
O O5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13189557
_cell_length_b 3.13189557
_cell_length_c 7.60501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiO3
_chemical_formula_sum 'Mn2 Ni1 O3'
_cell_volume 64.60186864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.67350600 1.0
Mn Mn1 1 0.66666667 0.33333333 0.32649400 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.15391800 1.0
O O4 1 0.66666667 0.33333333 0.84608200 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5659480006272493,
0.9041003337091611,
2.482990787928
],
[
8.721152689138515e-16,
1.808200667418322,
5.122021212072001
],
[
0,
0,
0
],
[
1.5659480006272493,
0.9041003337091611,
6.434463762984001
],
[
8.721152689138515e-16,
1.808200667418322,
1.1705482370160014
],
[
0,
0,
3.802506
]
] |
[
[
3.131896001254498,
0,
8.871939309247762e-16
],
[
-1.5659480006272481,
2.712301001127483,
1.9177329425321374e-16
],
[
0,
0,
7.605012
]
] |
[
25,
25,
28,
8,
8,
8
] |
[
1,
1,
1
] | -1.683974
| 0.6892
| 0.046132
| 164
| 164
|
[
"Mn",
"Ni",
"O"
] |
mp-1182243
|
mp-1182243
|
BaEu2PdO5
|
# generated using pymatgen
data_BaEu2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77868300
_cell_length_b 6.77868300
_cell_length_c 5.93051100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu2PdO5
_chemical_formula_sum 'Ba2 Eu4 Pd2 O10'
_cell_volume 272.51020199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Eu Eu2 1 0.32453200 0.17546800 0.50000000 1
Eu Eu3 1 0.67546800 0.82453200 0.50000000 1
Eu Eu4 1 0.82453200 0.32453200 0.50000000 1
Eu Eu5 1 0.17546800 0.67546800 0.50000000 1
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.14008900 0.35991100 0.75022900 1
O O9 1 0.64008900 0.14008900 0.24977100 1
O O10 1 0.85991100 0.64008900 0.75022900 1
O O11 1 0.14008900 0.35991100 0.24977100 1
O O12 1 0.50000000 0.50000000 0.50000000 1
O O13 1 0.35991100 0.85991100 0.75022900 1
O O14 1 0.64008900 0.14008900 0.75022900 1
O O15 1 0.85991100 0.64008900 0.24977100 1
O O16 1 0.35991100 0.85991100 0.24977100 1
O O17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaEu2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77868300
_cell_length_b 6.77868300
_cell_length_c 5.93051100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu2PdO5
_chemical_formula_sum 'Ba2 Eu4 Pd2 O10'
_cell_volume 272.51020199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu2 1 0.17546800 0.32453200 0.50000000 1.0
Eu Eu3 1 0.82453200 0.67546800 0.50000000 1.0
Eu Eu4 1 0.32453200 0.82453200 0.50000000 1.0
Eu Eu5 1 0.67546800 0.17546800 0.50000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.35991100 0.14008900 0.75022900 1.0
O O9 1 0.14008900 0.64008900 0.24977100 1.0
O O10 1 0.64008900 0.85991100 0.75022900 1.0
O O11 1 0.35991100 0.14008900 0.24977100 1.0
O O12 1 0.50000000 0.50000000 0.50000000 1.0
O O13 1 0.85991100 0.35991100 0.75022900 1.0
O O14 1 0.14008900 0.64008900 0.75022900 1.0
O O15 1 0.64008900 0.85991100 0.24977100 1.0
O O16 1 0.85991100 0.35991100 0.24977100 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
5.930511,
3.3893415,
3.3893415000000005
],
[
2.9652555,
2.199899551356,
1.1894419486440002
],
[
2.9652554999999996,
4.578783448644,
5.589241051356001
],
[
2.9652554999999996,
5.589241051356001,
2.1998995513560002
],
[
2.9652555,
1.189441948644,
4.578783448644
],
[
5.930511,
3.3893415,
5.706763766325229e-16
],
[
5.930511,
6.778683,
3.389341500000001
],
[
4.449241337019,
0.9496189227870001,
2.4397225772130002
],
[
1.4812696629809998,
4.338960422787,
0.9496189227870003
],
[
4.449241337019,
5.829064077213,
4.338960422787001
],
[
1.481269662981,
0.9496189227870001,
2.4397225772130002
],
[
2.9652555,
3.3893415,
3.3893415000000005
],
[
4.449241337019,
2.439722577213,
5.829064077213
],
[
4.449241337019001,
4.338960422787,
0.9496189227870004
],
[
1.4812696629809996,
5.829064077213,
4.338960422787
],
[
1.4812696629809998,
2.439722577213,
5.829064077213
],
[
2.9652555,
0,
1.8156953283645423e-16
]
] |
[
[
5.930511,
0,
3.6313906567290845e-16
],
[
-4.150746219192289e-16,
6.778683,
4.150746219192289e-16
],
[
0,
0,
6.778683
]
] |
[
56,
56,
63,
63,
63,
63,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.626892
| 0
| 0
| 127
| 127
|
[
"Ba",
"Eu",
"O",
"Pd"
] |
mp-20405
|
mp-20405
|
V2Ga5
|
# generated using pymatgen
data_V2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99258500
_cell_length_b 8.99258500
_cell_length_c 2.68199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Ga5
_chemical_formula_sum 'V4 Ga10'
_cell_volume 216.88377659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68002700 0.18002700 0.50000000 1
V V1 1 0.31997300 0.81997300 0.50000000 1
V V2 1 0.18002700 0.31997300 0.50000000 1
V V3 1 0.81997300 0.68002700 0.50000000 1
Ga Ga4 1 0.50000000 0.00000000 0.00000000 1
Ga Ga5 1 0.00000000 0.50000000 0.00000000 1
Ga Ga6 1 0.56062500 0.70624600 0.00000000 1
Ga Ga7 1 0.43937500 0.29375400 0.00000000 1
Ga Ga8 1 0.06062500 0.79375400 0.00000000 1
Ga Ga9 1 0.93937500 0.20624600 0.00000000 1
Ga Ga10 1 0.29375400 0.56062500 0.00000000 1
Ga Ga11 1 0.70624600 0.43937500 0.00000000 1
Ga Ga12 1 0.20624600 0.06062500 0.00000000 1
Ga Ga13 1 0.79375400 0.93937500 0.00000000 1
|
# generated using pymatgen
data_V2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99258500
_cell_length_b 8.99258500
_cell_length_c 2.68199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Ga5
_chemical_formula_sum 'V4 Ga10'
_cell_volume 216.88377659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18002700 0.68002700 0.50000000 1.0
V V1 1 0.81997300 0.31997300 0.50000000 1.0
V V2 1 0.31997300 0.18002700 0.50000000 1.0
V V3 1 0.68002700 0.81997300 0.50000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.70624600 0.56062500 0.00000000 1.0
Ga Ga7 1 0.29375400 0.43937500 0.00000000 1.0
Ga Ga8 1 0.79375400 0.06062500 0.00000000 1.0
Ga Ga9 1 0.20624600 0.93937500 0.00000000 1.0
Ga Ga10 1 0.56062500 0.29375400 0.00000000 1.0
Ga Ga11 1 0.43937500 0.70624600 0.00000000 1.0
Ga Ga12 1 0.06062500 0.20624600 0.00000000 1.0
Ga Ga13 1 0.93937500 0.79375400 0.00000000 1.0
|
[
[
1.3409974999999994,
6.115200599794999,
1.618908099795
],
[
1.3409974999999998,
2.877384400205,
7.373676900205
],
[
1.3409974999999998,
1.6189080997949996,
2.8773844002050004
],
[
1.3409974999999996,
7.373676900205,
6.115200599795
],
[
-2.753185109077625e-16,
4.4962925,
2.7531851090776253e-16
],
[
-5.506370218155251e-16,
8.992585,
4.496292500000001
],
[
-3.087008803553287e-16,
5.041467965625,
6.350977185910001
],
[
-2.4193614146019628e-16,
3.951117034375,
2.6416078140900003
],
[
-3.338236944756613e-17,
0.545175465625,
7.1379003140899995
],
[
-5.172546523679588e-16,
8.447409534375,
1.8546846859100006
],
[
-1.6175182770639765e-16,
2.6416078140900003,
5.041467965625
],
[
-3.888851941091272e-16,
6.350977185910001,
3.9511170343750006
],
[
-1.1356668320136476e-16,
1.8546846859100001,
0.5451754656250001
],
[
-4.3707033861416003e-16,
7.1379003140899995,
8.447409534375
]
] |
[
[
2.681995,
0,
1.642248296039603e-16
],
[
-5.506370218155251e-16,
8.992585,
5.506370218155251e-16
],
[
0,
0,
8.992585
]
] |
[
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.231247
| 0
| 0
| 127
| 127
|
[
"Ga",
"V"
] |
mp-1018829
|
mp-1018829
|
NpTe2
|
# generated using pymatgen
data_NpTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43384400
_cell_length_b 4.43384400
_cell_length_c 8.85109600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe2
_chemical_formula_sum 'Np2 Te4'
_cell_volume 174.00345389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.50000000 0.73107100 1
Np Np1 1 0.50000000 0.00000000 0.26892900 1
Te Te2 1 0.00000000 0.50000000 0.36326400 1
Te Te3 1 0.50000000 0.00000000 0.63673600 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NpTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43384400
_cell_length_b 4.43384400
_cell_length_c 8.85109600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe2
_chemical_formula_sum 'Np2 Te4'
_cell_volume 174.00345389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.50000000 0.73107100 1.0
Np Np1 1 0.50000000 0.00000000 0.26892900 1.0
Te Te2 1 0.00000000 0.50000000 0.36326400 1.0
Te Te3 1 0.50000000 0.00000000 0.63673600 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.3574732156296743e-16,
2.216922,
6.470779603816
],
[
2.216922,
0,
2.380316396184
],
[
-1.3574732156296743e-16,
2.216922,
3.215284537344
],
[
2.216922,
0,
5.635811462656
],
[
0,
0,
0
],
[
2.216922,
2.216922,
2.7149464312593485e-16
]
] |
[
[
4.433844,
0,
2.7149464312593485e-16
],
[
-2.7149464312593485e-16,
4.433844,
2.7149464312593485e-16
],
[
0,
0,
8.851096
]
] |
[
93,
93,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.940628
| 0
| 0
| 129
| 129
|
[
"Np",
"Te"
] |
mp-16564
|
mp-16564
|
ZnCu2SnSe4
|
# generated using pymatgen
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05391907
_cell_length_b 7.05391907
_cell_length_c 7.05391907
_cell_angle_alpha 131.82594608
_cell_angle_beta 131.82594608
_cell_angle_gamma 70.50406542
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnSe4
_chemical_formula_sum 'Zn1 Cu2 Sn1 Se4'
_cell_volume 190.96587245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.62385600 0.62385600 0.51811100 1
Se Se5 1 0.89425600 0.37614400 0.00000000 1
Se Se6 1 0.37614400 0.89425600 0.00000000 1
Se Se7 1 0.10574400 0.10574400 0.48188900 1
|
# generated using pymatgen
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75774400
_cell_length_b 5.75774400
_cell_length_c 11.52075800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnSe4
_chemical_formula_sum 'Zn2 Cu4 Sn2 Se8'
_cell_volume 381.93174539
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.74094450 0.25905550 0.63519950 1.0
Se Se9 1 0.75905550 0.75905550 0.86480050 1.0
Se Se10 1 0.24094450 0.24094450 0.86480050 1.0
Se Se11 1 0.25905550 0.74094450 0.63519950 1.0
Se Se12 1 0.24094450 0.75905550 0.13519950 1.0
Se Se13 1 0.25905550 0.25905550 0.36480050 1.0
Se Se14 1 0.74094450 0.74094450 0.36480050 1.0
Se Se15 1 0.75905550 0.24094450 0.13519950 1.0
|
[
[
0,
0,
0
],
[
3.6796707433641003,
1.2875884747543136,
1.1770873811475555
],
[
0.5262168146386339,
3.86276542426294,
1.1770873809347435
],
[
2.1029437790013668,
2.5751769495086267,
-2.3498721539588505
],
[
3.168149052569056,
0.544624173051579,
3.4320773341007995
],
[
3.761140184069293,
4.605734876319573,
-2.295394829293253
],
[
1.5820193696173803,
1.937274716991946,
0.13959909357060404
],
[
-0.09953349025026154,
3.2130740316714084,
3.4320679257864453
]
] |
[
[
5.256397707726833,
0,
-2.3498721537460376
],
[
-1.0505101497240992,
5.1503538990172535,
-2.349872154171664
],
[
0,
0,
7.05391907
]
] |
[
30,
29,
29,
50,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.625377
| 0.0533
| 0.008724
| 121
| 121
|
[
"Cu",
"Se",
"Sn",
"Zn"
] |
mp-976155
|
mp-976155
|
HoLuRh2
|
# generated using pymatgen
data_HoLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79459410
_cell_length_b 4.79459410
_cell_length_c 4.79459410
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLuRh2
_chemical_formula_sum 'Ho1 Lu1 Rh2'
_cell_volume 77.93643596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HoLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78058000
_cell_length_b 6.78058000
_cell_length_c 6.78058000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLuRh2
_chemical_formula_sum 'Ho4 Lu4 Rh8'
_cell_volume 311.74574417
_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
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7681601942899916,
1.9573848447931232,
4.794594099999999
],
[
0,
0,
0
],
[
4.152240291434987,
2.936077267189686,
7.19189115
],
[
1.3840800971449951,
0.9786924223965612,
2.3972970499999997
]
] |
[
[
4.152240291434987,
0,
2.3972970500000006
],
[
1.384080097144995,
3.9147696895862483,
2.3972970500000006
],
[
0,
0,
4.794594099999999
]
] |
[
67,
71,
45,
45
] |
[
1,
1,
1
] | -0.960099
| 0
| 0.012165
| 225
| 225
|
[
"Ho",
"Lu",
"Rh"
] |
mp-29415
|
mp-29415
|
Cd3PCl3
|
# generated using pymatgen
data_Cd3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79893763
_cell_length_b 7.79893763
_cell_length_c 7.25730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3PCl3
_chemical_formula_sum 'Cd6 P2 Cl6'
_cell_volume 382.27579074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666700 0.33333300 0.48521500 1
Cd Cd1 1 0.33333300 0.66666700 0.51478500 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.50000000 0.00000000 1
Cd Cd4 1 0.50000000 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1
P P6 1 0.66666700 0.33333300 0.14208600 1
P P7 1 0.33333300 0.66666700 0.85791400 1
Cl Cl8 1 0.34250900 0.17125500 0.69057900 1
Cl Cl9 1 0.82874500 0.65749100 0.69057900 1
Cl Cl10 1 0.65749100 0.82874500 0.30942100 1
Cl Cl11 1 0.17125500 0.34250900 0.30942100 1
Cl Cl12 1 0.17125500 0.82874500 0.30942100 1
Cl Cl13 1 0.82874500 0.17125500 0.69057900 1
|
# generated using pymatgen
data_Cd3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79893763
_cell_length_b 7.79893763
_cell_length_c 7.25730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3PCl3
_chemical_formula_sum 'Cd6 P2 Cl6'
_cell_volume 382.27577884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666667 0.33333333 0.48521500 1.0
Cd Cd1 1 0.33333333 0.66666667 0.51478500 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.66666667 0.33333333 0.14208600 1.0
P P7 1 0.33333333 0.66666667 0.85791400 1.0
Cl Cl8 1 0.34250900 0.17125450 0.69057900 1.0
Cl Cl9 1 0.82874550 0.65749100 0.69057900 1.0
Cl Cl10 1 0.65749100 0.82874550 0.30942100 1.0
Cl Cl11 1 0.17125450 0.34250900 0.30942100 1.0
Cl Cl12 1 0.17125450 0.82874550 0.30942100 1.0
Cl Cl13 1 0.82874550 0.17125450 0.69057900 1.0
|
[
[
3.735950724855001,
2.2513594417251577,
3.8994686908321157
],
[
3.5213522751450017,
4.502718883450317,
-2.483357683786778e-7
],
[
1.2929226432933888e-15,
3.3770391625877374,
5.849203036248174
],
[
1.0104170399929073e-31,
1.2421838205844543e-16,
3.899468815
],
[
7.257303000000001,
3.3770391625877374,
1.9497342212481745
],
[
3.6286515,
0,
2.221908222348121e-16
],
[
6.226141845942002,
2.2513594417251577,
3.8994686908321157
],
[
1.0311611540580021,
4.502718883450317,
-2.48335768822767e-7
],
[
2.2455619515630016,
4.4407457120979466,
3.899472469551016
],
[
2.2455619515630003,
1.1566696835779262,
5.795534769406042
],
[
5.011741048437002,
2.3133326130775256,
-0.000004027054668803857
],
[
5.011741048437003,
5.597408641597549,
-1.8960663269096938
],
[
5.011741048437002,
5.597408641597549,
1.8960579105509863
],
[
2.2455619515630003,
1.1566696835779262,
2.003410531945362
]
] |
[
[
7.257303,
0,
4.443816444696242e-16
],
[
2.5858452865867776e-15,
6.754078325175475,
-3.899469187503652
],
[
0,
0,
7.79893763
]
] |
[
48,
48,
48,
48,
48,
48,
15,
15,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.002092
| 1.8315
| 0.000525
| 164
| 164
|
[
"Cd",
"Cl",
"P"
] |
mp-1225470
|
mp-1225470
|
DyAlCo
|
# generated using pymatgen
data_DyAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31071268
_cell_length_b 5.38520125
_cell_length_c 8.35304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.46798399
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCo
_chemical_formula_sum 'Dy4 Al4 Co4'
_cell_volume 205.90313854
_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 0.66716600 0.33361700 0.54784500 1
Dy Dy1 1 0.34081700 0.67040900 0.42455500 1
Dy Dy2 1 0.34081700 0.67040900 0.07544500 1
Dy Dy3 1 0.66716600 0.33361700 0.95215500 1
Al Al4 1 0.99213400 0.99600000 0.48071200 1
Al Al5 1 0.99213400 0.99600000 0.01928800 1
Al Al6 1 0.17299700 0.33897500 0.75000000 1
Al Al7 1 0.17298200 0.83401500 0.75000000 1
Co Co8 1 0.66468600 0.83233300 0.75000000 1
Co Co9 1 0.82228600 0.65139900 0.25000000 1
Co Co10 1 0.82205500 0.17086700 0.25000000 1
Co Co11 1 0.34476000 0.17235800 0.25000000 1
|
# generated using pymatgen
data_DyAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38520125
_cell_length_b 9.15474068
_cell_length_c 8.35304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlCo
_chemical_formula_sum 'Dy8 Al8 Co8'
_cell_volume 411.80627695
_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
Dy Dy0 1 0.00000000 0.66645100 0.20215500 1.0
Dy Dy1 1 0.00000000 0.32962550 0.32544500 1.0
Dy Dy2 1 0.00000000 0.32962550 0.67455500 1.0
Dy Dy3 1 0.00000000 0.66645100 0.79784500 1.0
Dy Dy4 1 0.50000000 0.16645100 0.20215500 1.0
Dy Dy5 1 0.50000000 0.82962550 0.32544500 1.0
Dy Dy6 1 0.50000000 0.82962550 0.67455500 1.0
Dy Dy7 1 0.50000000 0.16645100 0.79784500 1.0
Al Al8 1 0.00000000 0.00396700 0.26928800 1.0
Al Al9 1 0.00000000 0.00396700 0.73071200 1.0
Al Al10 1 0.24755750 0.41353550 0.00000000 1.0
Al Al11 1 0.75244250 0.41353550 0.00000000 1.0
Al Al12 1 0.50000000 0.50396700 0.26928800 1.0
Al Al13 1 0.50000000 0.50396700 0.73071200 1.0
Al Al14 1 0.74755750 0.91353550 0.00000000 1.0
Al Al15 1 0.25244250 0.91353550 0.00000000 1.0
Co Co16 1 0.00000000 0.16769100 0.00000000 1.0
Co Co17 1 0.75977800 0.58889100 0.50000000 1.0
Co Co18 1 0.24022200 0.58889100 0.50000000 1.0
Co Co19 1 0.00000000 0.82765400 0.50000000 1.0
Co Co20 1 0.50000000 0.66769100 0.00000000 1.0
Co Co21 1 0.25977800 0.08889100 0.50000000 1.0
Co Co22 1 0.74022200 0.08889100 0.50000000 1.0
Co Co23 1 0.50000000 0.32765400 0.50000000 1.0
|
[
[
0.052072401286028865,
3.09351825713131,
4.57617558156
],
[
2.7097702995527895,
1.5298932245647814,
3.546328293640001
],
[
2.7097702995527895,
1.5298932245647814,
0.6301957063600009
],
[
0.052072401286028865,
3.09351825713131,
7.95339641844
],
[
5.2792599094323,
0.017945117618654666,
4.015410410176001
],
[
5.2792599094323,
0.017945117618654666,
0.16111358982400148
],
[
1.371858478175962,
0.7704331950618137,
6.264786
],
[
2.7234041077865996,
3.068369098502788,
6.264786000000001
],
[
3.987518378011487,
0.7781803242148226,
6.264786000000001
],
[
1.3199419645796087,
3.848559313025132,
2.088262000000001
],
[
0.007372107055448663,
1.6191082169679187,
2.0882620000000003
],
[
-1.2200851910875443,
3.8415270178383087,
2.0882620000000003
]
] |
[
[
5.310476964009,
0,
1.504335690232827e-15
],
[
-2.5802241905492855,
4.641779001203855,
3.251873642376631e-16
],
[
0,
0,
8.353048
]
] |
[
66,
66,
66,
66,
13,
13,
13,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.370731
| 0
| 0.076561
| 38
| 38
|
[
"Al",
"Co",
"Dy"
] |
mp-20649
|
mp-20649
|
Y(MnGe)2
|
# generated using pymatgen
data_Y(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12874449
_cell_length_b 6.12874449
_cell_length_c 6.12874449
_cell_angle_alpha 142.41013422
_cell_angle_beta 142.41013422
_cell_angle_gamma 54.21148381
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnGe)2
_chemical_formula_sum 'Y1 Mn2 Ge2'
_cell_volume 85.08413304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61938800 0.61938800 0.00000000 1
Ge Ge4 1 0.38061200 0.38061200 0.00000000 1
|
# generated using pymatgen
data_Y(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94914200
_cell_length_b 3.94914200
_cell_length_c 10.91121400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnGe)2
_chemical_formula_sum 'Y2 Mn4 Ge4'
_cell_volume 170.16826622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88061200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61938800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38061200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11938800 1.0
|
[
[
0,
0,
0
],
[
2.695669890115444,
0.9283508683863821,
1.7920298781136281
],
[
0.609879887463479,
2.7850526051591467,
1.7920298778493342
],
[
2.0474178656350546,
2.3000375506724184,
-0.11275009370149237
],
[
1.258131911943869,
1.4133659228731108,
3.6968098496644557
]
] |
[
[
3.7385648914414267,
0,
-1.2723423667542246
],
[
-0.4330151138625034,
3.713403473545529,
-1.272342367282813
],
[
0,
0,
6.12874449
]
] |
[
39,
25,
25,
32,
32
] |
[
1,
1,
1
] | -0.48839
| 0
| 0
| 139
| 139
|
[
"Ge",
"Mn",
"Y"
] |
mp-28487
|
mp-28487
|
Ge5(Te4As)2
|
# generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20025565
_cell_length_b 4.20025565
_cell_length_c 27.23070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999457
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge5(Te4As)2
_chemical_formula_sum 'Ge5 Te8 As2'
_cell_volume 416.04557900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.33333300 0.66666700 0.74138200 1
Ge Ge2 1 0.66666700 0.33333300 0.87107800 1
Ge Ge3 1 0.66666700 0.33333300 0.25861800 1
Ge Ge4 1 0.33333300 0.66666700 0.12892200 1
Te Te5 1 0.66666700 0.33333300 0.67839300 1
Te Te6 1 0.66666700 0.33333300 0.06414600 1
Te Te7 1 0.33333300 0.66666700 0.32160700 1
Te Te8 1 0.33333300 0.66666700 0.93585400 1
Te Te9 1 0.00000000 0.00000000 0.19271900 1
Te Te10 1 0.00000000 0.00000000 0.80728100 1
Te Te11 1 0.66666700 0.33333300 0.44572600 1
Te Te12 1 0.33333300 0.66666700 0.55427400 1
As As13 1 0.00000000 0.00000000 0.38977100 1
As As14 1 0.00000000 0.00000000 0.61022900 1
|
# generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20025565
_cell_length_b 4.20025565
_cell_length_c 27.23070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge5(Te4As)2
_chemical_formula_sum 'Ge5 Te8 As2'
_cell_volume 416.04555523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.33333333 0.66666667 0.74138200 1.0
Ge Ge2 1 0.66666667 0.33333333 0.87107800 1.0
Ge Ge3 1 0.66666667 0.33333333 0.25861800 1.0
Ge Ge4 1 0.33333333 0.66666667 0.12892200 1.0
Te Te5 1 0.66666667 0.33333333 0.67839300 1.0
Te Te6 1 0.66666667 0.33333333 0.06414600 1.0
Te Te7 1 0.33333333 0.66666667 0.32160700 1.0
Te Te8 1 0.33333333 0.66666667 0.93585400 1.0
Te Te9 1 0.00000000 0.00000000 0.19271900 1.0
Te Te10 1 0.00000000 0.00000000 0.80728100 1.0
Te Te11 1 0.66666667 0.33333333 0.44572600 1.0
Te Te12 1 0.33333333 0.66666667 0.55427400 1.0
As As13 1 0.00000000 0.00000000 0.38977100 1.0
As As14 1 0.00000000 0.00000000 0.61022900 1.0
|
[
[
0,
0,
0
],
[
2.100127997366773,
1.21250933192437,
7.042349172600004
],
[
-8.104580711222415e-16,
2.42501866384874,
3.5106363054
],
[
-8.104580711222415e-16,
2.42501866384874,
20.1883508274
],
[
2.100127997366773,
1.21250933192437,
23.7200636946
],
[
-8.104580711222415e-16,
2.42501866384874,
8.757583734899999
],
[
-8.104580711222415e-16,
2.42501866384874,
25.4839595178
],
[
2.100127997366773,
1.21250933192437,
18.4731162651
],
[
2.100127997366773,
1.21250933192437,
1.7467404822000019
],
[
0,
0,
21.9828267267
],
[
0,
0,
5.247873273299999
],
[
-8.104580711222415e-16,
2.42501866384874,
15.093269011799999
],
[
2.100127997366773,
1.21250933192437,
12.137430988199998
],
[
0,
0,
16.6169628303
],
[
0,
0,
10.613737169699998
]
] |
[
[
4.2002559947335465,
0,
1.1898356859121007e-15
],
[
-2.100127997366774,
3.6375279957731106,
2.571914818686543e-16
],
[
0,
0,
27.2307
]
] |
[
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33
] |
[
1,
1,
1
] | -0.273274
| 0.3362
| 0.013817
| 164
| 164
|
[
"As",
"Ge",
"Te"
] |
mp-873
|
mp-873
|
VPd3
|
# generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78816438
_cell_length_b 4.78816438
_cell_length_c 4.78816438
_cell_angle_alpha 132.17422807
_cell_angle_beta 132.17422807
_cell_angle_gamma 69.95399141
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V1 Pd3'
_cell_volume 59.11640996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.75000000 0.25000000 0.50000000 1
Pd Pd2 1 0.25000000 0.75000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88173800
_cell_length_b 3.88173800
_cell_length_c 7.84667399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd3
_chemical_formula_sum 'V2 Pd6'
_cell_volume 118.23281964
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd4 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.486985104101851,
0.8698196969540523,
0.8206305828181397
],
[
0.36387424570418386,
2.609459090862157,
0.8206305829249785
],
[
1.4254296749030178,
1.7396393939081047,
-1.5734516071284412
]
] |
[
[
3.548540533300685,
0,
-1.5734516072352802
],
[
-0.6976811834946497,
3.4792787878162095,
-1.5734516070216025
],
[
0,
0,
4.78816438
]
] |
[
23,
46,
46,
46
] |
[
1,
1,
1
] | -0.245567
| 0
| 0.005865
| 139
| 139
|
[
"V",
"Pd"
] |
mp-556225
|
mp-556225
|
Ag2S
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54948100
_cell_length_b 4.22303500
_cell_length_c 4.23862726
_cell_angle_alpha 69.45002374
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 126.53562346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.75000000 0.13057000 0.10811000 1
Ag Ag1 1 0.25000000 0.86943000 0.89189000 1
Ag Ag2 1 0.00000000 0.50000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
S S4 1 0.75000000 0.73643000 0.71019900 1
S S5 1 0.25000000 0.26357000 0.28980100 1
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22303500
_cell_length_b 7.54948100
_cell_length_c 4.23862726
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.54997626
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 126.53562339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.86943000 0.25000000 0.10811000 1.0
Ag Ag1 1 0.13057000 0.75000000 0.89189000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.26357000 0.25000000 0.71019900 1.0
S S5 1 0.73643000 0.75000000 0.28980100 1.0
|
[
[
3.510780667388674,
0.42907864364533194,
1.8873702499999994
],
[
-0.7756066669384506,
3.5398293541840262,
5.66211075
],
[
1.3675870002251118,
1.984453998914679,
2.59063690054374e-16
],
[
1.3675870002251118,
1.984453998914679,
3.7747405000000005
],
[
0.05638794093074788,
2.8187144911504127,
1.8873702499999994
],
[
2.6787860595194752,
1.1501935066789457,
5.66211075
]
] |
[
[
4.223035,
0,
2.5858631477186217e-16
],
[
-1.487860999549777,
3.9689079978293584,
2.5954106533688584e-16
],
[
0,
0,
7.549481
]
] |
[
47,
47,
47,
47,
16,
16
] |
[
1,
1,
1
] | -0.214618
| 1.097
| 0.008063
| 11
| 11
|
[
"Ag",
"S"
] |
mp-3065
|
mp-3065
|
Ho(FeGe)2
|
# generated using pymatgen
data_Ho(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04036371
_cell_length_b 6.04036371
_cell_length_c 6.04036371
_cell_angle_alpha 142.02812995
_cell_angle_beta 142.02812995
_cell_angle_gamma 54.78642899
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(FeGe)2
_chemical_formula_sum 'Ho1 Fe2 Ge2'
_cell_volume 82.84435700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61701800 0.61701800 0.00000000 1
Ge Ge4 1 0.38298200 0.38298200 0.00000000 1
|
# generated using pymatgen
data_Ho(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93029600
_cell_length_b 3.93029600
_cell_length_c 10.72611401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(FeGe)2
_chemical_formula_sum 'Ho2 Fe4 Ge4'
_cell_volume 165.68871432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88298200 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61701800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38298200 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11701800 1.0
|
[
[
0,
0,
0
],
[
2.6773790929249577,
0.9225880645701149,
1.7415149232978078
],
[
0.5991735235797737,
2.7677641937103448,
1.7415149229948264
],
[
2.0216919423305155,
2.277013769699692,
-0.16425846468343228
],
[
1.2548606741742148,
1.4133384885807667,
3.647288310976066
]
] |
[
[
3.716481877597549,
0,
-1.2786669315507022
],
[
-0.43992926109281844,
3.6903522582804595,
-1.2786669321566648
],
[
0,
0,
6.040363710000001
]
] |
[
67,
26,
26,
32,
32
] |
[
1,
1,
1
] | -0.44382
| 0
| 0
| 139
| 139
|
[
"Fe",
"Ge",
"Ho"
] |
mp-19372
|
mp-19372
|
WO2
|
# generated using pymatgen
data_WO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83701400
_cell_length_b 5.79890066
_cell_length_c 6.42511485
_cell_angle_alpha 124.05403785
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO2
_chemical_formula_sum 'W4 O8'
_cell_volume 149.31435506
_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
W W0 1 0.50001500 0.49873700 0.74880200 1
W W1 1 0.00001500 0.00126300 0.75119800 1
W W2 1 0.49999700 0.50125800 0.25119500 1
W W3 1 0.99999700 0.99874200 0.24880500 1
O O4 1 0.30158900 0.29803200 0.90150700 1
O O5 1 0.80158900 0.20196800 0.59849300 1
O O6 1 0.69854500 0.70209900 0.09851200 1
O O7 1 0.19854500 0.79790100 0.40148800 1
O O8 1 0.30293800 0.29387100 0.39805600 1
O O9 1 0.19691600 0.79400800 0.89808000 1
O O10 1 0.80293800 0.20612900 0.10194400 1
O O11 1 0.69691600 0.70599200 0.60192000 1
|
# generated using pymatgen
data_WO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82079261
_cell_length_b 4.82079261
_cell_length_c 3.21255742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO2
_chemical_formula_sum 'W2 O4'
_cell_volume 74.65996767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.50000000 0.50000000 0.00000000 1.0
W W1 1 0.00000000 0.00000000 0.50000000 1.0
O O2 1 0.29910325 0.29910325 0.50000000 1.0
O O3 1 0.20089675 0.79910325 0.00000000 1.0
O O4 1 0.70089675 0.70089675 0.50000000 1.0
O O5 1 0.79910325 0.20089675 0.00000000 1.0
|
[
[
2.4185795552100005,
3.9860757229360537,
-0.1980109972282506
],
[
0.00007255521000064307,
3.9988302794572106,
2.695411880041857
],
[
2.418492488958,
1.337178975514117,
3.79593000657153
],
[
4.836999488958,
1.3244563586169702,
0.902470727699673
],
[
1.4587902152460006,
4.798965770333029,
1.5152748027055172
],
[
3.8772972152460006,
3.185940232060235,
0.9821260801080892
],
[
3.3788719446299997,
0.5244060400718429,
2.081934709965789
],
[
0.9603649446300003,
2.1372292940592446,
2.6164660243054136
],
[
1.4653153471320004,
2.1189598291257687,
-0.27196273160970474
],
[
0.9524854488240008,
4.780722921752894,
-1.3731707571095175
],
[
3.883822347132,
0.5426755050053191,
4.970363465880907
],
[
3.3709924488240004,
3.204183080640369,
3.870571639923124
]
] |
[
[
4.837014,
0,
2.9618168562654676e-16
],
[
8.56047213199169e-16,
5.323270668262176,
-2.200999851457596
],
[
0,
0,
5.79890066
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.036442
| 0
| 0
| 136
| 136
|
[
"O",
"W"
] |
mp-1154719
|
mp-1154719
|
CaMn2(SiO3)4
|
# generated using pymatgen
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30083391
_cell_length_b 6.69451312
_cell_length_c 6.69452238
_cell_angle_alpha 84.51238572
_cell_angle_beta 76.16046279
_cell_angle_gamma 76.16054985
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2(SiO3)4
_chemical_formula_sum 'Ca1 Mn2 Si4 O12'
_cell_volume 223.78620226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.69419800 0.30580100 1
Mn Mn1 1 0.75000100 0.90937200 0.09062800 1
Mn Mn2 1 0.25000100 0.11124900 0.88875100 1
Si Si3 1 0.27051600 0.19774400 0.38329000 1
Si Si4 1 0.22948400 0.61671100 0.80225600 1
Si Si5 1 0.77980500 0.37959400 0.19829600 1
Si Si6 1 0.72019500 0.80170400 0.62040500 1
O O7 1 0.49541200 0.33976000 0.35173600 1
O O8 1 0.00458800 0.64826400 0.66024100 1
O O9 1 0.49349600 0.66676300 0.63299700 1
O O10 1 0.00650300 0.36700300 0.33323600 1
O O11 1 0.20751800 0.09019100 0.60614600 1
O O12 1 0.29248200 0.39385300 0.90981000 1
O O13 1 0.81263100 0.88542000 0.38542500 1
O O14 1 0.68736700 0.61457500 0.11458000 1
O O15 1 0.87988600 0.19239100 0.03488200 1
O O16 1 0.62011400 0.96511900 0.80760900 1
O O17 1 0.37300400 0.02521300 0.19880200 1
O O18 1 0.12699800 0.80119800 0.97478700 1
|
# generated using pymatgen
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90983370
_cell_length_b 9.00341422
_cell_length_c 5.30083391
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.85555928
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2(SiO3)4
_chemical_formula_sum 'Ca2 Mn4 Si8 O24'
_cell_volume 447.57240404
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.30580200 0.50000000 1.0
Ca Ca1 1 0.50000000 0.80580200 0.50000000 1.0
Mn Mn2 1 0.00000000 0.09062850 0.00000000 1.0
Mn Mn3 1 0.00000000 0.88875150 0.50000000 1.0
Mn Mn4 1 0.50000000 0.59062850 0.00000000 1.0
Mn Mn5 1 0.50000000 0.38875150 0.50000000 1.0
Si Si6 1 0.20948250 0.59277350 0.52051600 1.0
Si Si7 1 0.79051750 0.59277350 0.47948400 1.0
Si Si8 1 0.21105450 0.40935150 0.02980500 1.0
Si Si9 1 0.78894550 0.40935150 0.97019500 1.0
Si Si10 1 0.70948250 0.09277350 0.52051600 1.0
Si Si11 1 0.29051750 0.09277350 0.47948400 1.0
Si Si12 1 0.71105450 0.90935150 0.02980500 1.0
Si Si13 1 0.28894550 0.90935150 0.97019500 1.0
O O14 1 0.15425150 0.50598850 0.74541200 1.0
O O15 1 0.84574850 0.50598850 0.25458800 1.0
O O16 1 0.85011950 0.48311750 0.74349600 1.0
O O17 1 0.14988050 0.48311750 0.25650400 1.0
O O18 1 0.15183100 0.75797800 0.45751800 1.0
O O19 1 0.84816900 0.75797800 0.54248200 1.0
O O20 1 0.86457700 0.25000300 0.06263100 1.0
O O21 1 0.13542300 0.25000300 0.93736900 1.0
O O22 1 0.38636300 0.42124600 0.12988600 1.0
O O23 1 0.61363700 0.42124600 0.87011400 1.0
O O24 1 0.38799200 0.58679500 0.62300400 1.0
O O25 1 0.61200800 0.58679500 0.37699600 1.0
O O26 1 0.65425150 0.00598850 0.74541200 1.0
O O27 1 0.34574850 0.00598850 0.25458800 1.0
O O28 1 0.35011950 0.98311750 0.74349600 1.0
O O29 1 0.64988050 0.98311750 0.25650400 1.0
O O30 1 0.65183100 0.25797800 0.45751800 1.0
O O31 1 0.34816900 0.25797800 0.54248200 1.0
O O32 1 0.36457700 0.75000300 0.06263100 1.0
O O33 1 0.63542300 0.75000300 0.93736900 1.0
O O34 1 0.88636300 0.92124600 0.12988600 1.0
O O35 1 0.11363700 0.92124600 0.87011400 1.0
O O36 1 0.88799200 0.08679500 0.62300400 1.0
O O37 1 0.11200800 0.08679500 0.37699600 1.0
|
[
[
2.322134882387359,
4.508658115158698,
2.8086118434720424
],
[
5.216546439861334,
5.906164303985456,
2.1398761788240526
],
[
1.4526702337671853,
0.7225369514940839,
6.337980906330438
],
[
1.6872673619380278,
1.2843023032678598,
3.0355476131140193
],
[
2.100968060316052,
4.00539767452173,
6.0565199229418
],
[
4.57978094647067,
2.4653766916147135,
2.5592888918613403
],
[
4.9025494409555535,
5.2068851329954695,
5.579757735234494
],
[
3.056612524238022,
2.2066639218296786,
3.200390544840077
],
[
0.9905014670622924,
4.210327232814324,
4.840834332890566
],
[
3.534476710850699,
4.330474030229933,
5.290216521345646
],
[
0.5808564333786217,
2.3836010104287073,
2.474056891077649
],
[
1.2026043953016496,
0.5857700311212048,
4.378726556180936
],
[
2.092822248442817,
2.5579856534153063,
6.7137489537545765
],
[
5.503175314953902,
5.750601511850819,
4.177480695035915
],
[
4.454482098716474,
3.9915248403534105,
2.0320757530410525
],
[
4.815678914691942,
1.249535785803902,
1.4723633543116121
],
[
4.631171615153309,
6.26822838936996,
6.810716879472912
],
[
1.9574373557315274,
0.16375270032108455,
1.8199867508270788
],
[
1.84864076235345,
5.203598778084809,
7.19969114986143
]
] |
[
[
5.1469477735386855,
0,
1.2679782166390123
],
[
1.4915023365130518,
6.494772550711322,
0.6402001316424265
],
[
0,
0,
6.69452238
]
] |
[
20,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.925259
| 0.4927
| 0.064213
| 5
| 5
|
[
"Ca",
"Mn",
"O",
"Si"
] |
mp-1025457
|
mp-1025457
|
HfAl5Ni2
|
# generated using pymatgen
data_HfAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80930086
_cell_length_b 7.80930086
_cell_length_c 7.80930086
_cell_angle_alpha 150.20620034
_cell_angle_beta 150.20620034
_cell_angle_gamma 42.63880746
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAl5Ni2
_chemical_formula_sum 'Hf1 Al5 Ni2'
_cell_volume 117.28686413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.64660100 0.14660100 0.50000000 1
Al Al2 1 0.35339900 0.85339900 0.50000000 1
Al Al3 1 0.14660100 0.64660100 0.50000000 1
Al Al4 1 0.85339900 0.35339900 0.50000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.23987700 0.23987700 0.00000000 1
Ni Ni7 1 0.76012300 0.76012300 0.00000000 1
|
# generated using pymatgen
data_HfAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01523800
_cell_length_b 4.01523800
_cell_length_c 14.54979200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAl5Ni2
_chemical_formula_sum 'Hf2 Al10 Ni4'
_cell_volume 234.57372839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.85339900 1.0
Al Al3 1 0.00000000 0.50000000 0.64660100 1.0
Al Al4 1 0.00000000 0.50000000 0.85339900 1.0
Al Al5 1 0.50000000 0.00000000 0.64660100 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.35339900 1.0
Al Al8 1 0.50000000 0.00000000 0.14660100 1.0
Al Al9 1 0.50000000 0.00000000 0.35339900 1.0
Al Al10 1 0.00000000 0.50000000 0.14660100 1.0
Al Al11 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.76012300 1.0
Ni Ni13 1 0.50000000 0.50000000 0.73987700 1.0
Ni Ni14 1 0.50000000 0.50000000 0.26012300 1.0
Ni Ni15 1 0.00000000 0.00000000 0.23987700 1.0
|
[
[
0,
0,
0
],
[
2.4687403668321486,
0.5674275746581103,
1.470928267680398
],
[
1.1369475833733151,
3.3031297520866603,
4.273893775527053
],
[
0.3912985266467255,
2.502706238030495,
1.4709282673895587
],
[
3.214389423558738,
1.367851088714275,
4.273893775817893
],
[
1.802843975102732,
1.9352786633723853,
-1.0322394083962743
],
[
0.8649216084314361,
0.9284576798675553,
3.2513223396526936
],
[
2.7407663417740276,
2.942099646877215,
2.4934997035547575
]
] |
[
[
3.8802858152881545,
0,
-1.0322394081054356
],
[
-0.27459786508269124,
3.8705573267447706,
-1.032239408687113
],
[
0,
0,
7.80930086
]
] |
[
72,
13,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.541452
| 0
| 0.007218
| 139
| 139
|
[
"Hf",
"Al",
"Ni"
] |
mp-549695
|
mp-549695
|
GdBi2ClO4
|
# generated using pymatgen
data_GdBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92150900
_cell_length_b 3.92150900
_cell_length_c 9.05858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdBi2ClO4
_chemical_formula_sum 'Gd1 Bi2 Cl1 O4'
_cell_volume 139.30501393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.28036800 1
Bi Bi2 1 0.50000000 0.50000000 0.71963200 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.84267400 1
O O5 1 0.50000000 0.00000000 0.15732600 1
O O6 1 0.00000000 0.50000000 0.84267400 1
O O7 1 0.00000000 0.50000000 0.15732600 1
|
# generated using pymatgen
data_GdBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92150900
_cell_length_b 3.92150900
_cell_length_c 9.05858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdBi2ClO4
_chemical_formula_sum 'Gd1 Bi2 Cl1 O4'
_cell_volume 139.30501393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.28036800 1.0
Bi Bi2 1 0.50000000 0.50000000 0.71963200 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.84267400 1.0
O O5 1 0.50000000 0.00000000 0.15732600 1.0
O O6 1 0.00000000 0.50000000 0.84267400 1.0
O O7 1 0.00000000 0.50000000 0.15732600 1.0
|
[
[
0,
0,
0
],
[
1.9607544999999997,
1.9607545,
2.539737078912
],
[
1.9607544999999997,
1.9607545,
6.5188469210880005
],
[
0,
0,
4.529292
],
[
1.9607545,
0,
7.633433213616001
],
[
1.9607545,
0,
1.425150786384
],
[
-1.2006158611693845e-16,
1.9607545,
7.633433213616001
],
[
-1.2006158611693845e-16,
1.9607545,
1.425150786384
]
] |
[
[
3.921509,
0,
2.401231722338769e-16
],
[
-2.401231722338769e-16,
3.921509,
2.401231722338769e-16
],
[
0,
0,
9.058584
]
] |
[
64,
83,
83,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.433782
| 1.0115
| 0
| 123
| 123
|
[
"Bi",
"Cl",
"Gd",
"O"
] |
mp-20563
|
mp-20563
|
Ba(CoAs)2
|
# generated using pymatgen
data_Ba(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92374963
_cell_length_b 6.92374963
_cell_length_c 6.92374963
_cell_angle_alpha 146.49828554
_cell_angle_beta 146.49828554
_cell_angle_gamma 48.10723118
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CoAs)2
_chemical_formula_sum 'Ba1 Co2 As2'
_cell_volume 100.70544067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.65427900 0.65427900 0.00000000 1
As As4 1 0.34572100 0.34572100 0.00000000 1
|
# generated using pymatgen
data_Ba(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99099600
_cell_length_b 3.99099600
_cell_length_c 12.64504400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CoAs)2
_chemical_formula_sum 'Ba2 Co4 As4'
_cell_volume 201.41088108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.84572100 1.0
As As7 1 0.00000000 0.00000000 0.65427900 1.0
As As8 1 0.00000000 0.00000000 0.34572100 1.0
As As9 1 0.50000000 0.50000000 0.15427900 1.0
|
[
[
0,
0,
0
],
[
2.7796837146287428,
0.9514831508270041,
2.311627484350704
],
[
0.6957586242717746,
2.854449452481013,
2.311627484497533
],
[
2.273908938053492,
2.4901417777597654,
0.6312129919298263
],
[
1.201533400847026,
1.3157908255482507,
3.9920419769184115
]
] |
[
[
3.8216462598072263,
0,
-1.1502473307227103
],
[
-0.34620392090670965,
3.805932603308017,
-1.150247330429053
],
[
0,
0,
6.9237496300000005
]
] |
[
56,
27,
27,
33,
33
] |
[
1,
1,
1
] | -0.615613
| 0
| 0
| 139
| 139
|
[
"Ba",
"Co",
"As"
] |
mp-1219227
|
mp-1219227
|
Sm2AlAg3
|
# generated using pymatgen
data_Sm2AlAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81565526
_cell_length_b 5.81565526
_cell_length_c 7.22025599
_cell_angle_alpha 53.53394270
_cell_angle_beta 53.53394270
_cell_angle_gamma 47.53619158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AlAg3
_chemical_formula_sum 'Sm2 Al1 Ag3'
_cell_volume 136.98947186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.46157400 0.46157400 0.29188200 1
Sm Sm1 1 0.54119700 0.54119700 0.70831000 1
Al Al2 1 0.82907300 0.82907300 0.11628000 1
Ag Ag3 1 0.15100500 0.15100500 0.88969600 1
Ag Ag4 1 0.17690600 0.17690600 0.27969900 1
Ag Ag5 1 0.84024400 0.84024400 0.71413200 1
|
# generated using pymatgen
data_Sm2AlAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64479200
_cell_length_b 4.68783400
_cell_length_c 7.22025599
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.49850600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AlAg3
_chemical_formula_sum 'Sm4 Al2 Ag6'
_cell_volume 273.97894373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.46157400 0.00000000 0.70811800 1.0
Sm Sm1 1 0.54119700 0.00000000 0.29169000 1.0
Sm Sm2 1 0.96157400 0.50000000 0.70811800 1.0
Sm Sm3 1 0.04119700 0.50000000 0.29169000 1.0
Al Al4 1 0.82907300 0.00000000 0.88372000 1.0
Al Al5 1 0.32907300 0.50000000 0.88372000 1.0
Ag Ag6 1 0.15100500 0.00000000 0.11030400 1.0
Ag Ag7 1 0.67690600 0.50000000 0.72030100 1.0
Ag Ag8 1 0.34024400 0.50000000 0.28586800 1.0
Ag Ag9 1 0.65100500 0.50000000 0.11030400 1.0
Ag Ag10 1 0.17690600 0.00000000 0.72030100 1.0
Ag Ag11 1 0.84024400 0.00000000 0.28586800 1.0
|
[
[
3.4989849226219056,
4.150397602711302,
3.756222860507197
],
[
2.737472236984243,
1.1066175989618245,
5.5518379062234
],
[
4.011126172905947,
1.192684801755481,
2.5486152239096658
],
[
2.2034190917196548,
4.273719352186618,
6.811112874238106
],
[
1.4670492198455232,
1.9377492987248712,
2.5441007742282222
],
[
4.788467780971552,
3.200845510948659,
6.719017684524086
]
] |
[
[
4.3157621534534645,
0,
1.830296329878915
],
[
1.919743840406355,
5.287332767763484,
1.476665802855221
],
[
0,
0,
6.003341443022878
]
] |
[
62,
62,
13,
47,
47,
47
] |
[
1,
1,
1
] | -0.331543
| 0
| 0
| 8
| 8
|
[
"Ag",
"Al",
"Sm"
] |
mp-68
|
mp-68
|
Sm
|
# generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68171053
_cell_length_b 3.68171053
_cell_length_c 5.85000900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm
_chemical_formula_sum Sm2
_cell_volume 68.67306060
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333300 0.66666700 0.25000000 1
Sm Sm1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68171053
_cell_length_b 3.68171053
_cell_length_c 5.85000900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm
_chemical_formula_sum Sm2
_cell_volume 68.67306722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.25000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.840855000667076,
1.0628183336577797,
4.387506750000001
],
[
-8.023844552242238e-16,
2.12563666731556,
1.4625022500000004
]
] |
[
[
3.681710001334153,
0,
1.0429435611209119e-15
],
[
-1.8408550006670779,
3.188455000973339,
2.254397507975803e-16
],
[
0,
0,
5.850009
]
] |
[
62,
62
] |
[
1,
1,
1
] | 0.022065
| 0
| 0.022065
| 194
| 194
|
[
"Sm"
] |
mp-1094252
|
mp-1094252
|
MgSn2
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73784655
_cell_length_b 6.73784655
_cell_length_c 7.30195777
_cell_angle_alpha 73.44192342
_cell_angle_beta 73.44192342
_cell_angle_gamma 29.09177708
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.03362818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52912600 0.52912600 0.19924600 1
Mg Mg1 1 0.47087400 0.47087400 0.80075400 1
Sn Sn2 1 0.81766700 0.81766700 0.13528300 1
Sn Sn3 1 0.13299300 0.13299300 0.46624000 1
Sn Sn4 1 0.86700700 0.86700700 0.53376000 1
Sn Sn5 1 0.18233300 0.18233300 0.86471700 1
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04375400
_cell_length_b 3.38449200
_cell_length_c 7.30195777
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.12302071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg4 Sn8'
_cell_volume 308.06725646
_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 0.47087400 0.00000000 0.19924600 1.0
Mg Mg1 1 0.02912600 0.50000000 0.80075400 1.0
Mg Mg2 1 0.97087400 0.50000000 0.19924600 1.0
Mg Mg3 1 0.52912600 0.00000000 0.80075400 1.0
Sn Sn4 1 0.18233300 0.00000000 0.13528300 1.0
Sn Sn5 1 0.36700700 0.50000000 0.46624000 1.0
Sn Sn6 1 0.13299300 0.00000000 0.53376000 1.0
Sn Sn7 1 0.31766700 0.50000000 0.86471700 1.0
Sn Sn8 1 0.68233300 0.50000000 0.13528300 1.0
Sn Sn9 1 0.86700700 0.00000000 0.46624000 1.0
Sn Sn10 1 0.63299300 0.50000000 0.53376000 1.0
Sn Sn11 1 0.81766700 0.00000000 0.86471700 1.0
|
[
[
6.091173831964718e-16,
5.869720786669089,
-0.3534579212901821
],
[
1.692245999845691,
0.36307268533094517,
5.7352164457047365
],
[
8.026212847156191e-16,
2.272887864260366,
0.2875993749082473
],
[
1.6922459998456907,
4.5749576675566335,
1.9950116616356444
],
[
4.2344417301770034e-16,
1.6578358044434016,
3.386746862778909
],
[
1.6922459998456907,
3.9599056077396697,
5.094159149506306
]
] |
[
[
3.384491999691381,
0,
2.0724036470809373e-16
],
[
-1.6922459998456902,
6.232793472000035,
-1.9201992455854457
],
[
0,
0,
7.30195777
]
] |
[
12,
12,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.026141
| 0
| 0.067427
| 12
| 12
|
[
"Mg",
"Sn"
] |
mp-322
|
mp-322
|
TlS
|
# generated using pymatgen
data_TlS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63146556
_cell_length_b 6.63146556
_cell_length_c 6.63146556
_cell_angle_alpha 106.08954165
_cell_angle_beta 106.08954165
_cell_angle_gamma 116.46950614
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlS
_chemical_formula_sum 'Tl4 S4'
_cell_volume 221.95361288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.75000000 0.00000000 1
Tl Tl1 1 0.25000000 0.25000000 0.00000000 1
Tl Tl2 1 0.25000000 0.75000000 0.50000000 1
Tl Tl3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.67075000 0.17075000 0.84150100 1
S S5 1 0.32925000 0.82925000 0.15849900 1
S S6 1 0.82925000 0.67075000 0.50000000 1
S S7 1 0.17075000 0.32925000 0.50000000 1
|
# generated using pymatgen
data_TlS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97355200
_cell_length_b 7.97355200
_cell_length_c 6.98214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlS
_chemical_formula_sum 'Tl8 S8'
_cell_volume 443.90722554
_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
Tl Tl0 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl4 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl5 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.75000000 1.0
S S8 1 0.17075050 0.67075050 0.50000000 1.0
S S9 1 0.32924950 0.82924950 0.00000000 1.0
S S10 1 0.17075050 0.32924950 0.00000000 1.0
S S11 1 0.32924950 0.17075050 0.50000000 1.0
S S12 1 0.67075050 0.17075050 0.00000000 1.0
S S13 1 0.82924950 0.32924950 0.50000000 1.0
S S14 1 0.67075050 0.82924950 0.50000000 1.0
S S15 1 0.82924950 0.67075050 0.00000000 1.0
|
[
[
0.6913306057031519,
1.3132177532959066,
5.712545780478863
],
[
2.073991817109456,
3.93965325988772,
3.874706221436592
],
[
3.8771853279522546,
1.3132177532959066,
1.477893220598383
],
[
-1.1118629051396471,
3.93965325988772,
1.4778932213170712
],
[
1.4820911442611966,
0.8969329783721188,
2.3968111625253927
],
[
1.2832312785514102,
4.355938034811509,
0.5589752793900632
],
[
-1.3310147071475464,
3.523363232092917,
4.033836280165272
],
[
4.096337129960154,
1.729507781090709,
-1.0780498382498174
]
] |
[
[
6.371709444498205,
0,
-1.837839559760962
],
[
-3.606387021685598,
5.2528710131836265,
-1.8378395583235827
],
[
0,
0,
6.6314655600000005
]
] |
[
81,
81,
81,
81,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.455608
| 0.8068
| 0.051496
| 140
| 140
|
[
"S",
"Tl"
] |
mp-753960
|
mp-753960
|
Li2H2SeO5
|
# generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03041100
_cell_length_b 5.95028200
_cell_length_c 8.45180900
_cell_angle_alpha 75.02420553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2H2SeO5
_chemical_formula_sum 'Li4 H4 Se2 O10'
_cell_volume 244.39008959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99096600 0.31239400 0.99621300 1
Li Li1 1 0.47150900 0.86341200 0.57917200 1
Li Li2 1 0.97150900 0.13658800 0.42082800 1
Li Li3 1 0.49096600 0.68760600 0.00378700 1
H H4 1 0.86561600 0.31266200 0.64387200 1
H H5 1 0.54262500 0.51233400 0.48532600 1
H H6 1 0.04262500 0.48766600 0.51467400 1
H H7 1 0.36561600 0.68733800 0.35612800 1
Se Se8 1 0.48341200 0.12110600 0.19762500 1
Se Se9 1 0.98341200 0.87889400 0.80237500 1
O O10 1 0.88773900 0.12803500 0.84225000 1
O O11 1 0.38138600 0.61134600 0.47537300 1
O O12 1 0.86727700 0.65180300 0.94700100 1
O O13 1 0.81498600 0.14100700 0.20667600 1
O O14 1 0.36343000 0.12612200 0.38203400 1
O O15 1 0.86343000 0.87387800 0.61796600 1
O O16 1 0.31498600 0.85899300 0.79332400 1
O O17 1 0.36727700 0.34819700 0.05299900 1
O O18 1 0.88138600 0.38865400 0.52462700 1
O O19 1 0.38773900 0.87196500 0.15775000 1
|
# generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95028200
_cell_length_b 5.03041100
_cell_length_c 8.45180900
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.97579447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2H2SeO5
_chemical_formula_sum 'Li4 H4 Se2 O10'
_cell_volume 244.39008969
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31239400 0.50903400 0.00378700 1.0
Li Li1 1 0.86341200 0.02849100 0.42082800 1.0
Li Li2 1 0.13658800 0.52849100 0.57917200 1.0
Li Li3 1 0.68760600 0.00903400 0.99621300 1.0
H H4 1 0.31266200 0.63438400 0.35612800 1.0
H H5 1 0.51233400 0.95737500 0.51467400 1.0
H H6 1 0.48766600 0.45737500 0.48532600 1.0
H H7 1 0.68733800 0.13438400 0.64387200 1.0
Se Se8 1 0.12110600 0.01658800 0.80237500 1.0
Se Se9 1 0.87889400 0.51658800 0.19762500 1.0
O O10 1 0.12803500 0.61226100 0.15775000 1.0
O O11 1 0.61134600 0.11861400 0.52462700 1.0
O O12 1 0.65180300 0.63272300 0.05299900 1.0
O O13 1 0.14100700 0.68501400 0.79332400 1.0
O O14 1 0.12612200 0.13657000 0.61796600 1.0
O O15 1 0.87387800 0.63657000 0.38203400 1.0
O O16 1 0.85899300 0.18501400 0.20667600 1.0
O O17 1 0.34819700 0.13272300 0.94700100 1.0
O O18 1 0.38865400 0.61861400 0.47537300 1.0
O O19 1 0.87196500 0.11226100 0.84225000 1.0
|
[
[
0.04544473297399913,
3.952483856136207,
7.362526615912297
],
[
2.6585269398010003,
0.7851325685667845,
4.6850309506130206
],
[
0.14332143980099993,
4.963048593517618,
2.2291600189964593
],
[
2.560650232974,
1.7956973059481942,
-0.44833564630281636
],
[
0.6760067518239989,
3.9509433435847683,
4.385019862675441
],
[
2.3007842311249997,
2.803192514589052,
3.3520386203255765
],
[
4.815989731125,
2.9449886474953497,
3.562152349283903
],
[
3.1912122518240005,
1.7972378184996332,
2.5291711069340397
],
[
2.5986499576679996,
5.052041934269008,
0.31888549242295333
],
[
0.08344445766799964,
0.6961392278153938,
6.5953054771865265
],
[
0.564718969271,
5.012212786996925,
5.77778702438053
],
[
3.111882670354,
2.2340536013687515,
3.4201604017736025
],
[
0.6676512391529995,
2.0014994360943024,
7.468477589481113
],
[
0.9306964607539997,
4.937647380962367,
0.42598295210475484
],
[
3.2022087302699997,
5.023209057559993,
1.8851878303443927
],
[
0.6870032302699993,
0.7249721045244086,
5.029003139265089
],
[
3.445901960754,
0.8105337811220352,
6.488208017504726
],
[
3.182856739152999,
3.7466817259900993,
-0.5542866198716327
],
[
0.5966771703539998,
3.51412756071565,
3.4940305678358765
],
[
3.0799244692709995,
0.7359683750874765,
1.13640394522895
]
] |
[
[
5.030411,
0,
3.080238364772818e-16
],
[
-3.519745830532888e-16,
5.748181162084402,
-1.5376180303905216
],
[
0,
0,
8.451809
]
] |
[
3,
3,
3,
3,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.659558
| 3.9308
| 0.020639
| 4
| 4
|
[
"H",
"Li",
"O",
"Se"
] |
mp-1184262
|
mp-1184262
|
ErTmCu2
|
# generated using pymatgen
data_ErTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81884079
_cell_length_b 4.81884079
_cell_length_c 4.81884079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmCu2
_chemical_formula_sum 'Er1 Tm1 Cu2'
_cell_volume 79.12482012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 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_ErTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81487000
_cell_length_b 6.81487000
_cell_length_c 6.81487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmCu2
_chemical_formula_sum 'Er4 Tm4 Cu8'
_cell_volume 316.49928049
_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
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
2.782159027288449,
1.9672835145350314,
4.81884079
],
[
0,
0,
0
],
[
1.3910795136442244,
0.9836417572675155,
2.409420395
],
[
4.173238540932673,
2.950925271802548,
7.228261185
]
] |
[
[
4.173238540932674,
0,
2.4094203949999997
],
[
1.391079513644224,
3.9345670290700636,
2.4094203949999997
],
[
0,
0,
4.81884079
]
] |
[
68,
69,
29,
29
] |
[
1,
1,
1
] | -0.279524
| 0
| 0.003837
| 225
| 225
|
[
"Cu",
"Er",
"Tm"
] |
mp-1229235
|
mp-1229235
|
Cs(Ti3Se4)2
|
# generated using pymatgen
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59559905
_cell_length_b 10.05827171
_cell_length_c 10.05533642
_cell_angle_alpha 60.03002718
_cell_angle_beta 89.99709203
_cell_angle_gamma 89.98289838
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(Ti3Se4)2
_chemical_formula_sum 'Cs1 Ti6 Se8'
_cell_volume 315.03090529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.00000000 1
Ti Ti1 1 0.74910600 0.35961900 0.50788500 1
Ti Ti2 1 0.74923300 0.13131600 0.36056100 1
Ti Ti3 1 0.74915900 0.50779600 0.13176000 1
Ti Ti4 1 0.25089400 0.64038100 0.49211500 1
Ti Ti5 1 0.25076700 0.86868400 0.63943900 1
Ti Ti6 1 0.25084100 0.49220400 0.86824000 1
Se Se7 1 0.75023000 0.66729900 0.66671000 1
Se Se8 1 0.24977000 0.33270100 0.33329000 1
Se Se9 1 0.75301000 0.05098700 0.64368400 1
Se Se10 1 0.75318500 0.30527500 0.05088700 1
Se Se11 1 0.75324000 0.64332100 0.30555800 1
Se Se12 1 0.24699000 0.94901300 0.35631600 1
Se Se13 1 0.24681500 0.69472500 0.94911300 1
Se Se14 1 0.24676000 0.35667900 0.69444200 1
|
# generated using pymatgen
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05680406
_cell_length_b 10.05680406
_cell_length_c 3.59559905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(Ti3Se4)2
_chemical_formula_sum 'Cs1 Ti6 Se8'
_cell_volume 314.93568045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.50788500 0.64038100 0.74910600 1.0
Ti Ti2 1 0.35961900 0.86750400 0.74910600 1.0
Ti Ti3 1 0.13249600 0.49211500 0.74910600 1.0
Ti Ti4 1 0.49211500 0.35961900 0.25089400 1.0
Ti Ti5 1 0.64038100 0.13249600 0.25089400 1.0
Ti Ti6 1 0.86750400 0.50788500 0.25089400 1.0
Se Se7 1 0.66666667 0.33333333 0.75023000 1.0
Se Se8 1 0.33333333 0.66666667 0.24977000 1.0
Se Se9 1 0.64368400 0.94901300 0.75301000 1.0
Se Se10 1 0.05098700 0.69467100 0.75301000 1.0
Se Se11 1 0.30532900 0.35631600 0.75301000 1.0
Se Se12 1 0.35631600 0.05098700 0.24699000 1.0
Se Se13 1 0.94901300 0.30532900 0.24699000 1.0
Se Se14 1 0.69467100 0.64368400 0.24699000 1.0
|
[
[
1.796810496036809,
8.71081039714457,
5.023640404519804
],
[
0.9016275112878359,
4.2867204585908,
8.913340084185796
],
[
0.9010251743240068,
5.5700318895397265,
11.94969729804527
],
[
0.9010649761491245,
7.563074019216801,
9.312250416188336
],
[
2.692982429665942,
4.42408993855377,
6.169108636766758
],
[
2.693584766629772,
3.1407785076048436,
3.132751422907285
],
[
2.6935449648046537,
1.1477363779277685,
5.770198304764216
],
[
0.8977430850871024,
2.903603465714856,
5.02103304526181
],
[
2.696866813012224,
5.807584399880255,
10.061633343521994
],
[
0.8877245914909018,
3.1038011174689633,
11.335507936087065
],
[
0.8865091157558683,
8.267543388465073,
11.755490813876946
],
[
0.8865632144171863,
6.0491525938138695,
7.07609336900895
],
[
2.7068853494628766,
5.607009279675606,
3.7469407848654885
],
[
2.7081008251979104,
0.44326700867949587,
3.326957907075609
],
[
2.7080467265365917,
2.6616578033307006,
8.006355351943604
]
] |
[
[
3.5955988898339384,
0,
0.0010732128655026535
],
[
-0.0009889488801602213,
8.71081039714457,
5.023103798087052
],
[
0,
0,
10.05827171
]
] |
[
55,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.468584
| 0
| 0
| 147
| 147
|
[
"Cs",
"Se",
"Ti"
] |
mp-753489
|
mp-753489
|
Zn(CoO2)2
|
# generated using pymatgen
data_Zn(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96780446
_cell_length_b 5.96780446
_cell_length_c 5.96780446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CoO2)2
_chemical_formula_sum 'Zn2 Co4 O8'
_cell_volume 150.28954010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.75000000 0.75000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.12500000 0.12500000 0.62500000 1
Co Co3 1 0.12500000 0.62500000 0.12500000 1
Co Co4 1 0.12500000 0.12500000 0.12500000 1
Co Co5 1 0.62500000 0.12500000 0.12500000 1
O O6 1 0.36483000 0.90550900 0.36483000 1
O O7 1 0.36483000 0.36483000 0.36483000 1
O O8 1 0.90550900 0.36483000 0.36483000 1
O O9 1 0.88517000 0.88517000 0.34449100 1
O O10 1 0.34449100 0.88517000 0.88517000 1
O O11 1 0.88517000 0.88517000 0.88517000 1
O O12 1 0.36483000 0.36483000 0.90550900 1
O O13 1 0.88517000 0.34449100 0.88517000 1
|
# generated using pymatgen
data_Zn(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43975000
_cell_length_b 8.43975000
_cell_length_c 8.43975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CoO2)2
_chemical_formula_sum 'Zn8 Co16 O32'
_cell_volume 601.15816143
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.00000000 0.00000000 0.00000000 1.0
Co Co8 1 0.12500000 0.37500000 0.87500000 1.0
Co Co9 1 0.37500000 0.37500000 0.62500000 1.0
Co Co10 1 0.12500000 0.12500000 0.62500000 1.0
Co Co11 1 0.37500000 0.12500000 0.87500000 1.0
Co Co12 1 0.12500000 0.87500000 0.37500000 1.0
Co Co13 1 0.37500000 0.87500000 0.12500000 1.0
Co Co14 1 0.12500000 0.62500000 0.12500000 1.0
Co Co15 1 0.37500000 0.62500000 0.37500000 1.0
Co Co16 1 0.62500000 0.37500000 0.37500000 1.0
Co Co17 1 0.87500000 0.37500000 0.12500000 1.0
Co Co18 1 0.62500000 0.12500000 0.12500000 1.0
Co Co19 1 0.87500000 0.12500000 0.37500000 1.0
Co Co20 1 0.62500000 0.87500000 0.87500000 1.0
Co Co21 1 0.87500000 0.87500000 0.62500000 1.0
Co Co22 1 0.62500000 0.62500000 0.62500000 1.0
Co Co23 1 0.87500000 0.62500000 0.87500000 1.0
O O24 1 0.13516967 0.13516967 0.86483033 1.0
O O25 1 0.36483033 0.36483033 0.86483033 1.0
O O26 1 0.13516967 0.86483033 0.13516967 1.0
O O27 1 0.38516967 0.11483033 0.11483033 1.0
O O28 1 0.11483033 0.38516967 0.11483033 1.0
O O29 1 0.38516967 0.38516967 0.38516967 1.0
O O30 1 0.36483033 0.63516967 0.13516967 1.0
O O31 1 0.11483033 0.11483033 0.38516967 1.0
O O32 1 0.13516967 0.63516967 0.36483033 1.0
O O33 1 0.36483033 0.86483033 0.36483033 1.0
O O34 1 0.13516967 0.36483033 0.63516967 1.0
O O35 1 0.38516967 0.61483033 0.61483033 1.0
O O36 1 0.11483033 0.88516967 0.61483033 1.0
O O37 1 0.38516967 0.88516967 0.88516967 1.0
O O38 1 0.36483033 0.13516967 0.63516967 1.0
O O39 1 0.11483033 0.61483033 0.88516967 1.0
O O40 1 0.63516967 0.13516967 0.36483033 1.0
O O41 1 0.86483033 0.36483033 0.36483033 1.0
O O42 1 0.63516967 0.86483033 0.63516967 1.0
O O43 1 0.88516967 0.11483033 0.61483033 1.0
O O44 1 0.61483033 0.38516967 0.61483033 1.0
O O45 1 0.88516967 0.38516967 0.88516967 1.0
O O46 1 0.86483033 0.63516967 0.63516967 1.0
O O47 1 0.61483033 0.11483033 0.88516967 1.0
O O48 1 0.63516967 0.63516967 0.86483033 1.0
O O49 1 0.86483033 0.86483033 0.86483033 1.0
O O50 1 0.63516967 0.36483033 0.13516967 1.0
O O51 1 0.88516967 0.61483033 0.11483033 1.0
O O52 1 0.61483033 0.88516967 0.11483033 1.0
O O53 1 0.88516967 0.88516967 0.38516967 1.0
O O54 1 0.86483033 0.13516967 0.13516967 1.0
O O55 1 0.61483033 0.61483033 0.38516967 1.0
|
[
[
1.7227567557260257,
1.218172984308807,
2.983902230000001
],
[
3.4455135114520483,
2.436345968617617,
5.96780446
],
[
5.168270267178073,
1.8272594764632126,
8.95170669
],
[
6.029648645041085,
4.26360544508083,
10.443657804999999
],
[
3.445513511452048,
4.26360544508083,
8.95170669
],
[
6.029648645041085,
4.26360544508083,
7.459755575
],
[
4.376968465867728,
3.094987737773703,
7.58113773381417
],
[
1.5825932660801554,
3.0949877377737036,
5.96780446
],
[
4.376968465867728,
3.094987737773703,
4.354471186185831
],
[
1.7227602012395358,
3.1940934190851307,
2.9839022300000013
],
[
0.7913018013103449,
0.5595312151527208,
4.5972355038141695
],
[
3.585677001097918,
0.5595312151527208,
2.983902230000001
],
[
3.4455100659385374,
0.4604255338412945,
5.96780446
],
[
0.7913018013103449,
0.5595312151527208,
1.3705689561858307
]
] |
[
[
5.168270267178073,
0,
2.9839022300000004
],
[
1.7227567557260235,
4.872691937235234,
2.98390223
],
[
0,
0,
5.967804459999999
]
] |
[
30,
30,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.417832
| 1.8675
| 0.052299
| 227
| 227
|
[
"Co",
"O",
"Zn"
] |
mp-1077746
|
mp-1077746
|
TiFeH
|
# generated using pymatgen
data_TiFeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90532500
_cell_length_b 4.27846300
_cell_length_c 4.55815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeH
_chemical_formula_sum 'Ti2 Fe2 H2'
_cell_volume 56.65933797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.75000000 0.74884500 1
Ti Ti1 1 0.50000000 0.25000000 0.25115500 1
Fe Fe2 1 0.00000000 0.75000000 0.30284700 1
Fe Fe3 1 0.00000000 0.25000000 0.69715300 1
H H4 1 0.00000000 0.50000000 0.00000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiFeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90532500
_cell_length_b 4.27846300
_cell_length_c 4.55815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeH
_chemical_formula_sum 'Ti2 Fe2 H2'
_cell_volume 56.65933797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.75000000 0.25115500 1.0
Ti Ti1 1 0.50000000 0.25000000 0.74884500 1.0
Fe Fe2 1 0.00000000 0.75000000 0.69715300 1.0
Fe Fe3 1 0.00000000 0.25000000 0.30284700 1.0
H H4 1 0.00000000 0.50000000 0.00000000 1.0
H H5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4526624999999997,
3.2088472500000003,
3.4133508321300003
],
[
1.4526625,
1.06961575,
1.1448031678700001
],
[
-1.9648522568326436e-16,
3.2088472500000003,
1.3804232644380001
],
[
-6.549507522775478e-17,
1.06961575,
3.177730735562
],
[
-1.3099015045550957e-16,
2.1392315,
1.3099015045550957e-16
],
[
0,
0,
0
]
] |
[
[
2.905325,
0,
1.778998480866392e-16
],
[
-2.6198030091101914e-16,
4.278463,
2.6198030091101914e-16
],
[
0,
0,
4.558154
]
] |
[
22,
22,
26,
26,
1,
1
] |
[
1,
1,
1
] | -0.374413
| 0
| 0.068753
| 51
| 51
|
[
"Fe",
"H",
"Ti"
] |
mp-1217205
|
mp-1217205
|
Ti5CuS10
|
# generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuS10
_chemical_formula_sum 'Ti5 Cu1 S10'
_cell_volume 295.62693287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30552100 0.60118000 0.10080000 1
Ti Ti1 1 0.69447900 0.39882000 0.89920000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.09787600 0.19768000 0.70496400 1
Ti Ti4 1 0.90212400 0.80232000 0.29503600 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.38305000 0.34606800 0.60101200 1
S S7 1 0.18732000 0.94556900 0.20267900 1
S S8 1 0.98401400 0.54786000 0.80369500 1
S S9 1 0.78370900 0.14714700 0.40112900 1
S S10 1 0.58481500 0.74621500 0.00166900 1
S S11 1 0.21629100 0.85285300 0.59887100 1
S S12 1 0.01598600 0.45214000 0.19630500 1
S S13 1 0.81268000 0.05443100 0.79732100 1
S S14 1 0.61695000 0.65393200 0.39898800 1
S S15 1 0.41518500 0.25378500 0.99833100 1
|
# generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuS10
_chemical_formula_sum 'Ti5 Cu1 S10'
_cell_volume 295.62693285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30552100 0.60118000 0.10080000 1.0
Ti Ti1 1 0.69447900 0.39882000 0.89920000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.09787600 0.19768000 0.70496400 1.0
Ti Ti4 1 0.90212400 0.80232000 0.29503600 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.38305000 0.34606800 0.60101200 1.0
S S7 1 0.18732000 0.94556900 0.20267900 1.0
S S8 1 0.98401400 0.54786000 0.80369500 1.0
S S9 1 0.78370900 0.14714700 0.40112900 1.0
S S10 1 0.58481500 0.74621500 0.00166900 1.0
S S11 1 0.21629100 0.85285300 0.59887100 1.0
S S12 1 0.01598600 0.45214000 0.19630500 1.0
S S13 1 0.81268000 0.05443100 0.79732100 1.0
S S14 1 0.61695000 0.65393200 0.39898800 1.0
S S15 1 0.41518500 0.25378500 0.99833100 1.0
|
[
[
3.5182652515000568,
2.5653773168626155,
3.118560723070014
],
[
1.2149185960826703,
3.867041611131507,
9.388115168624994
],
[
2.757529568535227,
0,
5.205290170656924
],
[
4.347953026708753,
5.160858354308244,
9.430370929277226
],
[
0.3852308208739734,
1.2715605736858786,
3.0763049624177814
],
[
-0.39093764474386383,
3.2162094639970613,
5.214721625190579
],
[
2.891222462810328,
4.206364574421053,
7.66069460138283
],
[
4.43942000563231,
0.35012299466964814,
3.491212578334035
],
[
-0.2653533580237738,
2.9083538941032625,
7.67840516290488
],
[
0.5260329695506285,
5.485907779996571,
5.579695533204937
],
[
2.0913416074819535,
1.6324514376409887,
1.4083018007486725
],
[
4.207150878032097,
0.9465111479975513,
6.926980358490071
],
[
4.9985372056065,
3.52406503389086,
4.828270728790128
],
[
0.29376384195041644,
6.082295933324475,
9.015463313360971
],
[
1.8419613847723981,
2.2260543535730695,
4.845981290312176
],
[
2.641842240100772,
4.799967490353135,
11.098374090946335
]
] |
[
[
5.515059137070454,
0,
2.077232641313848
],
[
-0.7818752894877277,
6.432418927994123,
2.09609555038116
],
[
0,
0,
8.3333477
]
] |
[
22,
22,
22,
22,
22,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.524383
| 0
| 0.009471
| 2
| 2
|
[
"Cu",
"S",
"Ti"
] |
mp-1520904
|
mp-1520904
|
NaSrNbSnO6
|
# generated using pymatgen
data_NaSrNbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74672458
_cell_length_b 5.74672458
_cell_length_c 5.74672458
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrNbSnO6
_chemical_formula_sum 'Na1 Sr1 Nb1 Sn1 O6'
_cell_volume 134.19803369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Nb Nb2 1 0.00000000 -0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75364860 0.24635140 0.24635140 1
O O5 1 0.24635140 0.75364860 0.75364860 1
O O6 1 0.75364860 0.24635140 0.75364860 1
O O7 1 0.24635140 0.75364860 0.24635140 1
O O8 1 0.75364860 0.75364860 0.24635140 1
O O9 1 0.24635140 0.24635140 0.75364860 1
|
# generated using pymatgen
data_NaSrNbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12709584
_cell_length_b 8.12709584
_cell_length_c 8.12709584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrNbSnO6
_chemical_formula_sum 'Na4 Sr4 Nb4 Sn4 O24'
_cell_volume 536.79213482
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.75000000 0.75000000 1.0
Na Na2 1 0.25000000 0.25000000 0.75000000 1.0
Na Na3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 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
O O16 1 0.00000000 0.00000000 0.24635140 1.0
O O17 1 0.00000000 0.00000000 0.75364860 1.0
O O18 1 0.00000000 0.74635140 0.50000000 1.0
O O19 1 0.00000000 0.25364860 0.50000000 1.0
O O20 1 0.75364860 0.00000000 0.00000000 1.0
O O21 1 0.74635140 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74635140 1.0
O O23 1 0.00000000 0.50000000 0.25364860 1.0
O O24 1 0.00000000 0.24635140 0.00000000 1.0
O O25 1 0.00000000 0.75364860 0.00000000 1.0
O O26 1 0.75364860 0.50000000 0.50000000 1.0
O O27 1 0.74635140 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74635140 1.0
O O29 1 0.50000000 0.00000000 0.25364860 1.0
O O30 1 0.50000000 0.74635140 0.00000000 1.0
O O31 1 0.50000000 0.25364860 0.00000000 1.0
O O32 1 0.25364860 0.00000000 0.50000000 1.0
O O33 1 0.24635140 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24635140 1.0
O O35 1 0.50000000 0.50000000 0.75364860 1.0
O O36 1 0.50000000 0.24635140 0.50000000 1.0
O O37 1 0.50000000 0.75364860 0.50000000 1.0
O O38 1 0.25364860 0.50000000 0.00000000 1.0
O O39 1 0.24635140 0.50000000 0.50000000 1.0
|
[
[
4.97680947483246,
3.5191357283274924,
8.62008687
],
[
1.6589364916108207,
1.1730452427758324,
2.873362290000002
],
[
0,
0,
0
],
[
3.3178729832216396,
2.346090485551663,
5.74672458
],
[
2.4762991460496475,
3.53625561981866,
4.289075935697412
],
[
4.159446820393632,
1.1559253512846643,
7.204373224302589
],
[
4.159446820393631,
1.155925351284664,
4.289075935697413
],
[
2.4762991460496475,
3.5362556198186605,
7.204373224302588
],
[
5.001020657565625,
3.53625561981866,
5.74672458
],
[
1.6347253088776545,
1.1559253512846643,
5.746724580000001
]
] |
[
[
4.976809474832459,
0,
2.8733622899999998
],
[
1.658936491610821,
4.692180971103322,
2.8733622899999998
],
[
0,
0,
5.74672458
]
] |
[
11,
38,
41,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.709017
| 3.2357
| 0.044441
| 216
| 216
|
[
"Na",
"Nb",
"O",
"Sn",
"Sr"
] |
mp-568286
|
mp-568286
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46776370
_cell_length_b 2.46776370
_cell_length_c 8.02832800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01076901
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 42.33657719
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.58342100 0.41657900 0.76005800 1
C C1 1 0.08342100 0.91657900 0.23994200 1
C C2 1 0.41657900 0.58342100 0.23994200 1
C C3 1 0.91657900 0.08342100 0.76005800 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46736200
_cell_length_b 4.27452400
_cell_length_c 8.02832800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 84.67315456
_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
C C0 1 0.00000000 0.91657900 0.76005800 1.0
C C1 1 0.50000000 0.91657900 0.23994200 1.0
C C2 1 0.50000000 0.58342100 0.23994200 1.0
C C3 1 0.00000000 0.58342100 0.76005800 1.0
C C4 1 0.50000000 0.41657900 0.76005800 1.0
C C5 1 0.00000000 0.41657900 0.23994200 1.0
C C6 1 0.00000000 0.08342100 0.23994200 1.0
C C7 1 0.50000000 0.08342100 0.76005800 1.0
|
[
[
-5.609041496011636e-16,
1.780676935257877,
1.9263330769759994
],
[
1.2336810012484218,
1.7806769352578773,
6.101994923024001
],
[
1.2336810012484225,
0.3565850669768456,
6.101994923024001
],
[
2.5196927219867965e-16,
0.3565850669768453,
1.9263330769759992
]
] |
[
[
2.467362002496845,
0,
6.989467699862244e-16
],
[
-1.2336810012484234,
2.137262002234723,
1.5110694581285146e-16
],
[
0,
0,
8.028328
]
] |
[
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.006304
| 0.0412
| 0.006304
| 67
| 67
|
[
"C"
] |
mp-1215495
|
mp-1215495
|
YbZnCuSi2
|
# generated using pymatgen
data_YbZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82321006
_cell_length_b 5.82321006
_cell_length_c 5.82321006
_cell_angle_alpha 139.12485435
_cell_angle_beta 139.12485435
_cell_angle_gamma 59.18452539
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnCuSi2
_chemical_formula_sum 'Yb1 Zn1 Cu1 Si2'
_cell_volume 83.74577357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.61496200 0.61496200 0.00000000 1
Si Si4 1 0.38503800 0.38503800 0.00000000 1
|
# generated using pymatgen
data_YbZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06677400
_cell_length_b 4.06677400
_cell_length_c 10.12728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnCuSi2
_chemical_formula_sum 'Yb2 Zn2 Cu2 Si4'
_cell_volume 167.49154694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88503800 1.0
Si Si7 1 0.00000000 0.00000000 0.61496200 1.0
Si Si8 1 0.00000000 0.00000000 0.38503800 1.0
Si Si9 1 0.50000000 0.50000000 0.11496200 1.0
|
[
[
0,
0,
0
],
[
0.5558131522152371,
2.830397396887686,
1.4915419907018506
],
[
2.725793457282023,
0.943465798962562,
1.4915419910854693
],
[
2.0180633637896546,
2.3207824586464603,
-0.4076738634743864
],
[
1.2635432457076057,
1.4530807372037875,
3.390757845261706
]
] |
[
[
3.8107836098154153,
0,
-1.4200630387227215
],
[
-0.5291770003181555,
3.773863195850247,
-1.4200630394899585
],
[
0,
0,
5.82321006
]
] |
[
70,
30,
29,
14,
14
] |
[
1,
1,
1
] | -0.399197
| 0
| 0
| 119
| 119
|
[
"Cu",
"Si",
"Yb",
"Zn"
] |
mp-977434
|
mp-977434
|
Nb3Ru
|
# generated using pymatgen
data_Nb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58267278
_cell_length_b 4.58267278
_cell_length_c 4.58267278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ru
_chemical_formula_sum 'Nb3 Ru1'
_cell_volume 68.05210243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Nb Nb1 1 0.75000000 0.75000000 0.75000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48087800
_cell_length_b 6.48087800
_cell_length_c 6.48087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ru
_chemical_formula_sum 'Nb12 Ru4'
_cell_volume 272.20840937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb1 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb3 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb4 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb7 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb8 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb9 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb10 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb11 1 0.50000000 0.00000000 0.00000000 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
|
[
[
3.9687110447114553,
2.806302492285418,
6.874009170000001
],
[
1.322903681570485,
0.9354341640951397,
2.2913363899999992
],
[
2.645807363140971,
1.8708683281902785,
4.58267278
],
[
0,
0,
0
]
] |
[
[
3.9687110447114557,
0,
2.2913363900000006
],
[
1.3229036815704844,
3.741736656380557,
2.29133639
],
[
0,
0,
4.582672779999999
]
] |
[
41,
41,
41,
44
] |
[
1,
1,
1
] | -0.193278
| 0
| 0
| 225
| 225
|
[
"Nb",
"Ru"
] |
mp-981397
|
mp-981397
|
YbPrMg2
|
# generated using pymatgen
data_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55705320
_cell_length_b 5.55705320
_cell_length_c 5.55705320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrMg2
_chemical_formula_sum 'Yb1 Pr1 Mg2'
_cell_volume 121.34410010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85886000
_cell_length_b 7.85886000
_cell_length_c 7.85886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrMg2
_chemical_formula_sum 'Yb4 Pr4 Mg8'
_cell_volume 485.37640083
_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
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.208366160921072,
2.2686574689167416,
5.5570532
],
[
4.812549241381607,
3.40298620337511,
8.3355798
],
[
1.6041830804605361,
1.1343287344583717,
2.7785266000000015
]
] |
[
[
4.812549241381608,
0,
2.7785265999999997
],
[
1.6041830804605344,
4.537314937833479,
2.7785266
],
[
0,
0,
5.5570531999999995
]
] |
[
70,
59,
12,
12
] |
[
1,
1,
1
] | -0.089204
| 0
| 0.002016
| 225
| 225
|
[
"Yb",
"Pr",
"Mg"
] |
mp-505016
|
mp-505016
|
CsMnAs
|
# generated using pymatgen
data_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29723700
_cell_length_b 4.29723700
_cell_length_c 11.93643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnAs
_chemical_formula_sum 'Cs2 Mn2 As2'
_cell_volume 220.42118003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.71896400 1
Cs Cs1 1 0.00000000 0.50000000 0.28103600 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.50000000 0.00000000 0.10533700 1
As As5 1 0.00000000 0.50000000 0.89466300 1
|
# generated using pymatgen
data_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29723700
_cell_length_b 4.29723700
_cell_length_c 11.93643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnAs
_chemical_formula_sum 'Cs2 Mn2 As2'
_cell_volume 220.42118003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.71896400 1.0
Cs Cs1 1 0.00000000 0.50000000 0.28103600 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.10533700 1.0
As As5 1 0.00000000 0.50000000 0.89466300 1.0
|
[
[
2.1486185,
0,
8.581868491268
],
[
-1.3156493843068935e-16,
2.1486185,
3.354568508732
],
[
2.1486185,
2.1486185,
2.631298768613787e-16
],
[
0,
0,
0
],
[
2.1486185,
0,
1.257348464269
],
[
-1.3156493843068935e-16,
2.1486185,
10.679088535731
]
] |
[
[
4.297237,
0,
2.631298768613787e-16
],
[
-2.631298768613787e-16,
4.297237,
2.631298768613787e-16
],
[
0,
0,
11.936437
]
] |
[
55,
55,
25,
25,
33,
33
] |
[
1,
1,
1
] | -0.243308
| 0
| 0.011694
| 129
| 129
|
[
"As",
"Cs",
"Mn"
] |
mp-1207135
|
mp-1207135
|
Gd3TlC
|
# generated using pymatgen
data_Gd3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99080000
_cell_length_b 4.99080000
_cell_length_c 4.99080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3TlC
_chemical_formula_sum 'Gd3 Tl1 C1'
_cell_volume 124.31126882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.00000000 0.00000000 1
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99080000
_cell_length_b 4.99080000
_cell_length_c 4.99080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3TlC
_chemical_formula_sum 'Gd3 Tl1 C1'
_cell_volume 124.31126882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4954,
0,
1.5279918112961525e-16
],
[
-1.5279918112961525e-16,
2.4954,
1.5279918112961525e-16
],
[
0,
0,
2.4954
],
[
2.4954,
2.4954,
2.4954000000000005
],
[
0,
0,
0
]
] |
[
[
4.9908,
0,
3.055983622592305e-16
],
[
-3.055983622592305e-16,
4.9908,
3.055983622592305e-16
],
[
0,
0,
4.9908
]
] |
[
64,
64,
64,
81,
6
] |
[
1,
1,
1
] | -0.418315
| 0
| 0
| 221
| 221
|
[
"C",
"Gd",
"Tl"
] |
mp-866178
|
mp-866178
|
Li2NdAl
|
# generated using pymatgen
data_Li2NdAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85618451
_cell_length_b 4.85618451
_cell_length_c 4.85618451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdAl
_chemical_formula_sum 'Li2 Nd1 Al1'
_cell_volume 80.97865162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2NdAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86768200
_cell_length_b 6.86768200
_cell_length_c 6.86768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdAl
_chemical_formula_sum 'Li8 Nd4 Al4'
_cell_volume 323.91460584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.205579151124487,
2.9737935365768884,
7.2842767649999995
],
[
1.4018597170414955,
0.9912645121922952,
2.4280922549999993
],
[
0,
0,
0
],
[
2.8037194340829914,
1.982529024384592,
4.85618451
]
] |
[
[
4.205579151124486,
0,
2.4280922549999997
],
[
1.4018597170414966,
3.965058048769184,
2.4280922549999997
],
[
0,
0,
4.85618451
]
] |
[
3,
3,
60,
13
] |
[
1,
1,
1
] | -0.18801
| 0
| 0.008293
| 225
| 225
|
[
"Li",
"Nd",
"Al"
] |
mp-972925
|
mp-972925
|
ScZn2Au
|
# generated using pymatgen
data_ScZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55398122
_cell_length_b 4.55398122
_cell_length_c 4.55398122
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Au
_chemical_formula_sum 'Sc1 Zn2 Au1'
_cell_volume 66.78189021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ScZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44030200
_cell_length_b 6.44030200
_cell_length_c 6.44030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Au
_chemical_formula_sum 'Sc4 Zn8 Au4'
_cell_volume 267.12756136
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.9438634248772493,
2.788732571804305,
6.830971830000001
],
[
1.3146211416257496,
0.9295775239347679,
2.276990610000001
],
[
2.6292422832514992,
1.8591550478695362,
4.553981220000001
]
] |
[
[
3.94386342487725,
0,
2.2769906100000004
],
[
1.314621141625749,
3.7183100957390733,
2.276990610000001
],
[
0,
0,
4.553981219999999
]
] |
[
21,
30,
30,
79
] |
[
1,
1,
1
] | -0.460113
| 0
| 0.01917
| 225
| 225
|
[
"Sc",
"Zn",
"Au"
] |
mp-1205565
|
mp-1205565
|
Tm3Ru2
|
# generated using pymatgen
data_Tm3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66688600
_cell_length_b 7.53167622
_cell_length_c 7.53167622
_cell_angle_alpha 120.00000191
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ru2
_chemical_formula_sum 'Tm6 Ru4'
_cell_volume 229.26676286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.61363200 0.69443500 1
Tm Tm1 1 0.25000000 0.38636800 0.30556500 1
Tm Tm2 1 0.75000000 0.08080300 0.38636800 1
Tm Tm3 1 0.25000000 0.91919700 0.61363200 1
Tm Tm4 1 0.75000000 0.30556500 0.91919700 1
Tm Tm5 1 0.25000000 0.69443500 0.08080300 1
Ru Ru6 1 0.75000000 0.66666700 0.33333300 1
Ru Ru7 1 0.25000000 0.33333300 0.66666700 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53167611
_cell_length_b 7.53167611
_cell_length_c 4.66688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ru2
_chemical_formula_sum 'Tm6 Ru4'
_cell_volume 229.26676082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91919700 0.30556500 0.25000000 1.0
Tm Tm1 1 0.08080300 0.69443500 0.75000000 1.0
Tm Tm2 1 0.69443500 0.61363200 0.25000000 1.0
Tm Tm3 1 0.30556500 0.38636800 0.75000000 1.0
Tm Tm4 1 0.38636800 0.08080300 0.25000000 1.0
Tm Tm5 1 0.61363200 0.91919700 0.75000000 1.0
Ru Ru6 1 0.33333333 0.66666667 0.25000000 1.0
Ru Ru7 1 0.66666667 0.33333333 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.5001644999999995,
4.529537573883123,
-2.0065476033174803
],
[
1.1667214999999997,
1.9930852401788448,
5.772385930754258
],
[
3.5001645,
2.520132731423494,
0.8464173892904333
],
[
1.1667214999999997,
4.002490082638473,
2.9194209381463443
],
[
3.5001644999999995,
5.995575322817318,
1.1601306489006051
],
[
1.1667215000000002,
0.5270474912446499,
2.605707678536173
],
[
3.5001645000000003,
2.174207604687323,
3.7658381824789258
],
[
1.1667214999999997,
4.348415209374645,
1.4495785168273093e-7
],
[
0,
0,
0
],
[
2.3334429999999995,
6.522622814061967,
3.765838327436778
]
] |
[
[
4.666886,
0,
2.857643500942797e-16
],
[
-3.993954575643245e-16,
6.522622814061967,
-3.7658378925632214
],
[
0,
0,
7.53167622
]
] |
[
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.32657
| 0
| 0.073771
| 176
| 176
|
[
"Ru",
"Tm"
] |
mp-7547
|
mp-7547
|
BaSe2
|
# generated using pymatgen
data_BaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48575084
_cell_length_b 5.48575084
_cell_length_c 9.48501284
_cell_angle_alpha 65.75308570
_cell_angle_beta 65.75308570
_cell_angle_gamma 54.53874433
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe2
_chemical_formula_sum 'Ba2 Se4'
_cell_volume 206.18917110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12779000 0.87221000 0.25000000 1
Ba Ba1 1 0.87221000 0.12779000 0.75000000 1
Se Se2 1 0.78134400 0.52884600 0.97404100 1
Se Se3 1 0.47115400 0.21865600 0.52595900 1
Se Se4 1 0.52884600 0.78134400 0.47404100 1
Se Se5 1 0.21865600 0.47115400 0.02595900 1
|
# generated using pymatgen
data_BaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75215400
_cell_length_b 5.02686200
_cell_length_c 9.48501284
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.51735683
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe2
_chemical_formula_sum 'Ba4 Se8'
_cell_volume 412.37834185
_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 0.37221000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.62779000 0.75000000 1.0
Ba Ba2 1 0.00000000 0.87221000 0.25000000 1.0
Ba Ba3 1 0.00000000 0.12779000 0.75000000 1.0
Se Se4 1 0.84490500 0.37375100 0.97404100 1.0
Se Se5 1 0.65509500 0.87375100 0.52595900 1.0
Se Se6 1 0.34490500 0.12624900 0.47404100 1.0
Se Se7 1 0.15509500 0.62624900 0.02595900 1.0
Se Se8 1 0.34490500 0.87375100 0.97404100 1.0
Se Se9 1 0.15509500 0.37375100 0.52595900 1.0
Se Se10 1 0.84490500 0.62624900 0.47404100 1.0
Se Se11 1 0.65509500 0.12624900 0.02595900 1.0
|
[
[
5.946720897679288,
3.6507720783564963,
4.195764433459916
],
[
1.1973038308597486,
1.216924026118832,
7.0266786596429185
],
[
4.21303767757636,
3.4841459730042006,
10.03516800831732
],
[
2.878113219914767,
3.817398183708792,
5.717272050021555
],
[
4.26591150862427,
1.0502979207665366,
5.50517104308128
],
[
2.930987050962676,
1.3835501314711272,
1.1872750847855136
]
] |
[
[
4.817137315072501,
0,
1.4368471162918377
],
[
2.326887413466535,
4.867696104475328,
0.9922660319125263
],
[
0,
0,
8.79332994489847
]
] |
[
56,
56,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.708276
| 1.1722
| 0
| 15
| 15
|
[
"Ba",
"Se"
] |
mp-1518621
|
mp-1518621
|
Ba2SrWO6
|
# generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17178622
_cell_length_b 6.17178622
_cell_length_c 6.17178622
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrWO6
_chemical_formula_sum 'Ba2 Sr1 W1 O6'
_cell_volume 166.23314675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr2 1 -0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72420205 0.27579795 0.27579795 1
O O5 1 0.27579795 0.72420205 0.72420205 1
O O6 1 0.72420205 0.27579795 0.72420205 1
O O7 1 0.27579795 0.72420205 0.27579795 1
O O8 1 0.72420205 0.72420205 0.27579795 1
O O9 1 0.27579795 0.27579795 0.72420205 1
|
# generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72822378
_cell_length_b 8.72822378
_cell_length_c 8.72822378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrWO6
_chemical_formula_sum 'Ba8 Sr4 W4 O24'
_cell_volume 664.93258617
_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
Sr Sr8 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr9 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr10 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.27579795 0.00000000 1.0
O O17 1 0.00000000 0.72420205 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.22420205 1.0
O O19 1 0.00000000 0.50000000 0.77579795 1.0
O O20 1 0.72420205 0.00000000 0.00000000 1.0
O O21 1 0.77579795 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.77579795 0.50000000 1.0
O O23 1 0.00000000 0.22420205 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.72420205 1.0
O O25 1 0.00000000 0.00000000 0.27579795 1.0
O O26 1 0.72420205 0.50000000 0.50000000 1.0
O O27 1 0.77579795 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.27579795 0.50000000 1.0
O O29 1 0.50000000 0.72420205 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.72420205 1.0
O O31 1 0.50000000 0.50000000 0.27579795 1.0
O O32 1 0.22420205 0.00000000 0.50000000 1.0
O O33 1 0.27579795 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.77579795 0.00000000 1.0
O O35 1 0.50000000 0.22420205 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.22420205 1.0
O O37 1 0.50000000 0.00000000 0.77579795 1.0
O O38 1 0.22420205 0.50000000 0.00000000 1.0
O O39 1 0.27579795 0.00000000 0.00000000 1.0
|
[
[
5.3449236532467355,
3.7794317601351404,
9.25767933
],
[
1.7816412177489118,
1.2598105867117142,
3.085893110000001
],
[
0,
0,
0
],
[
3.5632824354978236,
2.519621173423427,
6.1717862199999995
],
[
2.764387208730219,
3.6494296380333036,
4.78805909731425
],
[
4.362177662265429,
1.3898127088135517,
7.555513342685751
],
[
4.362177662265429,
1.3898127088135517,
4.78805909731425
],
[
2.764387208730219,
3.6494296380333036,
7.555513342685752
],
[
5.161072889033035,
3.6494296380333036,
6.17178622
],
[
1.9654919819626142,
1.3898127088135517,
6.1717862199999995
]
] |
[
[
5.3449236532467355,
0,
3.0858931099999993
],
[
1.7816412177489114,
5.039242346846854,
3.0858931100000007
],
[
0,
0,
6.1717862199999995
]
] |
[
56,
56,
38,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.943785
| 3.1754
| 0.024659
| 225
| 225
|
[
"Ba",
"O",
"Sr",
"W"
] |
mp-1019779
|
mp-1019779
|
K2Mg2Si2O7
|
# generated using pymatgen
data_K2Mg2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14758356
_cell_length_b 5.14758356
_cell_length_c 6.66055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999430
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Mg2Si2O7
_chemical_formula_sum 'K2 Mg2 Si2 O7'
_cell_volume 152.84379772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.50000000 1
K K1 1 0.66666700 0.33333300 0.50000000 1
Mg Mg2 1 0.66666700 0.33333300 0.00000000 1
Mg Mg3 1 0.33333300 0.66666700 0.00000000 1
Si Si4 1 0.00000000 0.00000000 0.75769300 1
Si Si5 1 0.00000000 0.00000000 0.24230700 1
O O6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.69002800 0.00000000 0.18138500 1
O O8 1 0.30997200 0.30997200 0.18138500 1
O O9 1 0.00000000 0.69002800 0.18138500 1
O O10 1 0.30997200 0.00000000 0.81861500 1
O O11 1 0.69002800 0.69002800 0.81861500 1
O O12 1 0.00000000 0.30997200 0.81861500 1
|
# generated using pymatgen
data_K2Mg2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14758356
_cell_length_b 5.14758356
_cell_length_c 6.66055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Mg2Si2O7
_chemical_formula_sum 'K2 Mg2 Si2 O7'
_cell_volume 152.84378915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
K K1 1 0.66666667 0.33333333 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.00000000 1.0
Mg Mg3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.75769300 1.0
Si Si5 1 0.00000000 0.00000000 0.24230700 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.69002800 0.00000000 0.18138500 1.0
O O8 1 0.30997200 0.30997200 0.18138500 1.0
O O9 1 0.00000000 0.69002800 0.18138500 1.0
O O10 1 0.30997200 0.00000000 0.81861500 1.0
O O11 1 0.69002800 0.69002800 0.81861500 1.0
O O12 1 0.00000000 0.30997200 0.81861500 1.0
|
[
[
2.573792001746236,
1.4859793343459602,
3.330277000000001
],
[
-6.345880859123788e-16,
2.9719586686919213,
3.330277000000001
],
[
-6.345880859123788e-16,
2.9719586686919213,
6.961963476815367e-16
],
[
2.573792001746236,
1.4859793343459602,
6.660554000000001
],
[
0,
0,
1.6138988580780012
],
[
0,
0,
5.046655141922001
],
[
0,
0,
3.330277
],
[
0.7978034543652833,
1.3818359586776587,
5.452429412710002
],
[
0.9781850930156666,
4.4579380030378815,
5.452429412710003
],
[
-1.775988547380952,
3.0761020443602227,
5.452429412710001
],
[
1.7759885473809505,
3.0761020443602236,
1.2081245872900022
],
[
-0.9781850930156688,
4.4579380030378815,
1.208124587290001
],
[
-0.7978034543652843,
1.381835958677658,
1.208124587290001
]
] |
[
[
5.147584003492472,
0,
1.4581918700348558e-15
],
[
-2.573792001746237,
4.4579380030378815,
3.151985865048769e-16
],
[
0,
0,
6.660554
]
] |
[
19,
19,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.937248
| 4.9459
| 0.034885
| 162
| 162
|
[
"K",
"Mg",
"O",
"Si"
] |
mp-1104609
|
mp-1104609
|
Ba(Cd2Pt)2
|
# generated using pymatgen
data_Ba(Cd2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54153600
_cell_length_b 8.54153600
_cell_length_c 4.51319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cd2Pt)2
_chemical_formula_sum 'Ba2 Cd8 Pt4'
_cell_volume 329.27301920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.34344600 0.08943000 0.50000000 1
Cd Cd3 1 0.65655400 0.91057000 0.50000000 1
Cd Cd4 1 0.84344600 0.41057000 0.00000000 1
Cd Cd5 1 0.15655400 0.58943000 0.00000000 1
Cd Cd6 1 0.08943000 0.34344600 0.50000000 1
Cd Cd7 1 0.91057000 0.65655400 0.50000000 1
Cd Cd8 1 0.41057000 0.84344600 0.00000000 1
Cd Cd9 1 0.58943000 0.15655400 0.00000000 1
Pt Pt10 1 0.77869200 0.22130800 0.50000000 1
Pt Pt11 1 0.22130800 0.77869200 0.50000000 1
Pt Pt12 1 0.27869200 0.27869200 0.00000000 1
Pt Pt13 1 0.72130800 0.72130800 0.00000000 1
|
# generated using pymatgen
data_Ba(Cd2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54153600
_cell_length_b 8.54153600
_cell_length_c 4.51319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cd2Pt)2
_chemical_formula_sum 'Ba2 Cd8 Pt4'
_cell_volume 329.27301920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.08943000 0.34344600 0.50000000 1.0
Cd Cd3 1 0.91057000 0.65655400 0.50000000 1.0
Cd Cd4 1 0.41057000 0.84344600 0.00000000 1.0
Cd Cd5 1 0.58943000 0.15655400 0.00000000 1.0
Cd Cd6 1 0.34344600 0.08943000 0.50000000 1.0
Cd Cd7 1 0.65655400 0.91057000 0.50000000 1.0
Cd Cd8 1 0.84344600 0.41057000 0.00000000 1.0
Cd Cd9 1 0.15655400 0.58943000 0.00000000 1.0
Pt Pt10 1 0.22130800 0.77869200 0.50000000 1.0
Pt Pt11 1 0.77869200 0.22130800 0.50000000 1.0
Pt Pt12 1 0.27869200 0.27869200 0.00000000 1.0
Pt Pt13 1 0.72130800 0.72130800 0.00000000 1.0
|
[
[
2.2565979999999994,
4.270768,
4.270768
],
[
0,
0,
0
],
[
2.256598,
2.933556373056,
0.7638695644800002
],
[
2.2565979999999994,
5.607979626944,
7.777666435520001
],
[
-4.4113763917411463e-16,
7.204324373056001,
3.5068984355200006
],
[
4.513196,
1.3372116269440002,
5.0346375644800005
],
[
2.256598,
0.76386956448,
2.933556373056
],
[
2.2565979999999994,
7.7776664355200005,
5.607979626944001
],
[
-2.1473559719972137e-16,
3.50689843552,
7.204324373056001
],
[
-3.0828263891037293e-16,
5.0346375644800005,
1.3372116269440004
],
[
2.2565979999999994,
6.651225750912001,
1.8903102490880008
],
[
2.256598,
1.8903102490880002,
6.651225750912001
],
[
-1.457609982579944e-16,
2.3804577509119995,
2.380457750912
],
[
-3.772572378520999e-16,
6.161078249088,
6.161078249088001
]
] |
[
[
4.513196,
0,
2.763535517662319e-16
],
[
-5.230182361100944e-16,
8.541536,
5.230182361100944e-16
],
[
0,
0,
8.541536
]
] |
[
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.456998
| 0
| 0
| 136
| 136
|
[
"Ba",
"Cd",
"Pt"
] |
mp-697044
|
mp-697044
|
Ba2H6Os
|
# generated using pymatgen
data_Ba2H6Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74432053
_cell_length_b 5.74432053
_cell_length_c 5.74432053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H6Os
_chemical_formula_sum 'Ba2 H6 Os1'
_cell_volume 134.02968536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.78533200 0.78533200 0.21466800 1
H H3 1 0.21466800 0.78533200 0.21466800 1
H H4 1 0.78533200 0.21466800 0.21466800 1
H H5 1 0.21466800 0.21466800 0.78533200 1
H H6 1 0.78533200 0.21466800 0.78533200 1
H H7 1 0.21466800 0.78533200 0.78533200 1
Os Os8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2H6Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12369600
_cell_length_b 8.12369600
_cell_length_c 8.12369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H6Os
_chemical_formula_sum 'Ba8 H24 Os4'
_cell_volume 536.11874147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
H H8 1 0.78533200 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.71466800 1.0
H H10 1 0.00000000 0.21466800 0.00000000 1.0
H H11 1 0.71466800 0.50000000 0.00000000 1.0
H H12 1 0.00000000 0.50000000 0.28533200 1.0
H H13 1 0.00000000 0.78533200 0.00000000 1.0
H H14 1 0.78533200 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.00000000 0.21466800 1.0
H H16 1 0.00000000 0.71466800 0.50000000 1.0
H H17 1 0.71466800 0.00000000 0.50000000 1.0
H H18 1 0.00000000 0.00000000 0.78533200 1.0
H H19 1 0.00000000 0.28533200 0.50000000 1.0
H H20 1 0.28533200 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.50000000 0.21466800 1.0
H H22 1 0.50000000 0.21466800 0.50000000 1.0
H H23 1 0.21466800 0.50000000 0.50000000 1.0
H H24 1 0.50000000 0.50000000 0.78533200 1.0
H H25 1 0.50000000 0.78533200 0.50000000 1.0
H H26 1 0.28533200 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.00000000 0.71466800 1.0
H H28 1 0.50000000 0.71466800 0.00000000 1.0
H H29 1 0.21466800 0.00000000 0.00000000 1.0
H H30 1 0.50000000 0.00000000 0.28533200 1.0
H H31 1 0.50000000 0.28533200 0.00000000 1.0
Os Os32 1 0.00000000 0.00000000 0.00000000 1.0
Os Os33 1 0.00000000 0.50000000 0.50000000 1.0
Os Os34 1 0.50000000 0.00000000 0.50000000 1.0
Os Os35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6582425021534972,
1.1725545181244852,
2.8721602649999998
],
[
4.974727506460492,
3.517663554373457,
8.616480795
],
[
5.209083602804842,
3.6833783393109534,
5.744320530000001
],
[
2.370185705058072,
3.683378339310954,
7.38335899546596
],
[
2.370185705058072,
3.683378339310954,
4.10528206453404
],
[
1.4238864058091472,
1.0068397331869883,
5.7443205299999995
],
[
4.262784303555918,
1.0068397331869876,
4.10528206453404
],
[
4.262784303555918,
1.0068397331869883,
7.38335899546596
],
[
0,
0,
0
]
] |
[
[
4.974727506460491,
0,
2.8721602649999998
],
[
1.6582425021534983,
4.6902180724979425,
2.8721602649999998
],
[
0,
0,
5.74432053
]
] |
[
56,
56,
1,
1,
1,
1,
1,
1,
76
] |
[
1,
1,
1
] | -0.638918
| 1.9976
| 0
| 225
| 225
|
[
"Ba",
"H",
"Os"
] |
mp-978823
|
mp-978823
|
SmY3
|
# generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09118500
_cell_length_b 5.09118500
_cell_length_c 5.09118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY3
_chemical_formula_sum 'Sm1 Y3'
_cell_volume 131.96435374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.50000000 0.50000000 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09118500
_cell_length_b 5.09118500
_cell_length_c 5.09118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY3
_chemical_formula_sum 'Sm1 Y3'
_cell_volume 131.96435374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.5587258535292543e-16,
2.5455925,
2.5455925
],
[
2.5455925,
0,
2.5455925
],
[
2.5455925,
2.5455925,
3.1174517070585087e-16
]
] |
[
[
5.091185,
0,
3.1174517070585087e-16
],
[
-3.1174517070585087e-16,
5.091185,
3.1174517070585087e-16
],
[
0,
0,
5.091185
]
] |
[
62,
39,
39,
39
] |
[
1,
1,
1
] | 0.022725
| 0
| 0.022725
| 221
| 221
|
[
"Sm",
"Y"
] |
mp-1094969
|
mp-1094969
|
MgGa3
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20976300
_cell_length_b 4.20976300
_cell_length_c 4.20976300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg1 Ga3'
_cell_volume 74.60585987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20976300
_cell_length_b 4.20976300
_cell_length_c 4.20976300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg1 Ga3'
_cell_volume 74.60585987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1048815,
2.1048815,
2.5777363915594795e-16
],
[
2.1048815,
0,
2.1048815
],
[
-1.2888681957797398e-16,
2.1048815,
2.1048815
]
] |
[
[
4.209763,
0,
2.5777363915594795e-16
],
[
-2.5777363915594795e-16,
4.209763,
2.5777363915594795e-16
],
[
0,
0,
4.209763
]
] |
[
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.088656
| 0
| 0.020107
| 221
| 221
|
[
"Ga",
"Mg"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.