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-1095594 | mp-1095594 | TlAgS | # generated using pymatgen
data_TlAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46632100
_cell_length_b 7.32789800
_cell_length_c 8.66714100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgS
_chemical_formula_sum 'Tl4 Ag4 S4'
_cell_volume 283.66464527
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.18781300 0.00581700 1
Tl Tl1 1 0.25000000 0.31218700 0.50581700 1
Tl Tl2 1 0.75000000 0.81218700 0.99418300 1
Tl Tl3 1 0.75000000 0.68781300 0.49418300 1
Ag Ag4 1 0.25000000 0.91666500 0.68613400 1
Ag Ag5 1 0.25000000 0.58333500 0.18613400 1
Ag Ag6 1 0.75000000 0.08333500 0.31386600 1
Ag Ag7 1 0.75000000 0.41666500 0.81386600 1
S S8 1 0.25000000 0.60010100 0.81725000 1
S S9 1 0.25000000 0.89989900 0.31725000 1
S S10 1 0.75000000 0.39989900 0.18275000 1
S S11 1 0.75000000 0.10010100 0.68275000 1
| # generated using pymatgen
data_TlAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46632100
_cell_length_b 7.32789800
_cell_length_c 8.66714100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgS
_chemical_formula_sum 'Tl4 Ag4 S4'
_cell_volume 283.66464527
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.18781300 0.00581700 1.0
Tl Tl1 1 0.25000000 0.31218700 0.50581700 1.0
Tl Tl2 1 0.75000000 0.81218700 0.99418300 1.0
Tl Tl3 1 0.75000000 0.68781300 0.49418300 1.0
Ag Ag4 1 0.25000000 0.91666500 0.68613400 1.0
Ag Ag5 1 0.25000000 0.58333500 0.18613400 1.0
Ag Ag6 1 0.75000000 0.08333500 0.31386600 1.0
Ag Ag7 1 0.75000000 0.41666500 0.81386600 1.0
S S8 1 0.25000000 0.60010100 0.81725000 1.0
S S9 1 0.25000000 0.89989900 0.31725000 1.0
S S10 1 0.75000000 0.39989900 0.18275000 1.0
S S11 1 0.75000000 0.10010100 0.68275000 1.0
| [
[
1.11658025,
1.3762745070740001,
0.05041675919700016
],
[
1.1165802499999997,
2.287674492926,
4.383987259197
],
[
3.349740749999999,
5.951623492926,
8.616724240803002
],
[
3.349740749999999,
5.040223507074,
4.283153740803001
],
[
1.116580249999999... | [
[
4.466321,
0,
2.7348328583073025e-16
],
[
-4.487043415089146e-16,
7.327898,
4.487043415089146e-16
],
[
0,
0,
8.667141
]
] | [
81,
81,
81,
81,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.352341 | 0.7745 | 0.014658 | 62 | 62 | [
"Ag",
"S",
"Tl"
] |
mp-1226967 | mp-1226967 | Cd2SnGeAs4 | # generated using pymatgen
data_Cd2SnGeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33794342
_cell_length_b 7.33794342
_cell_length_c 7.33794342
_cell_angle_alpha 130.45782302
_cell_angle_beta 130.45782302
_cell_angle_gamma 72.67591258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2SnGeAs4
_chemical_formula_sum 'Cd2 Sn1 Ge1 As4'
_cell_volume 223.50307941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.75000000 0.25000000 0.50000000 1
As As4 1 0.10654300 0.13562100 0.50321500 1
As As5 1 0.63240600 0.60332900 0.49678500 1
As As6 1 0.39667100 0.89345700 0.02907700 1
As As7 1 0.86437900 0.36759400 0.97092300 1
| # generated using pymatgen
data_Cd2SnGeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14910800
_cell_length_b 6.14910800
_cell_length_c 11.82195399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2SnGeAs4
_chemical_formula_sum 'Cd4 Sn2 Ge2 As8'
_cell_volume 447.00615807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.75000000 1.0
As As8 1 0.76614650 0.73706850 0.36947450 1.0
As As9 1 0.23385350 0.26293150 0.36947450 1.0
As As10 1 0.76293150 0.26614650 0.13052550 1.0
As As11 1 0.23706850 0.73385350 0.13052550 1.0
As As12 1 0.26614650 0.23706850 0.86947450 1.0
As As13 1 0.73385350 0.76293150 0.86947450 1.0
As As14 1 0.26293150 0.76614650 0.63052550 1.0
As As15 1 0.73706850 0.23385350 0.63052550 1.0
| [
[
0.5041520831471535,
4.091454239838443,
1.092532577817817
],
[
0,
0,
0
],
[
2.1972089010062708,
2.727636159892295,
4.761504287714345
],
[
3.8902657188653875,
1.3638180799461475,
1.0925325776108736
],
[
-0.12243558275406098,
3.291318538150998,
... | [
[
5.583322536724505,
0,
-2.5764391324925975
],
[
-1.188904734711964,
5.455272319784591,
-2.5764391320787112
],
[
0,
0,
7.33794342
]
] | [
48,
48,
50,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.108562 | 0.3532 | 0.002909 | 82 | 82 | [
"As",
"Cd",
"Ge",
"Sn"
] |
mp-1018047 | mp-1018047 | LaSn | # generated using pymatgen
data_LaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47126452
_cell_length_b 6.47126452
_cell_length_c 4.44934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.10283324
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSn
_chemical_formula_sum 'La2 Sn2'
_cell_volume 129.19233848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86340300 0.13659700 0.25000000 1
La La1 1 0.13659700 0.86340300 0.75000000 1
Sn Sn2 1 0.58619800 0.41380200 0.25000000 1
Sn Sn3 1 0.41380200 0.58619800 0.75000000 1
| # generated using pymatgen
data_LaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83758600
_cell_length_b 12.00444999
_cell_length_c 4.44934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSn
_chemical_formula_sum 'La4 Sn4'
_cell_volume 258.38467673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.13659700 0.75000000 1.0
La La1 1 0.50000000 0.36340300 0.25000000 1.0
La La2 1 0.50000000 0.63659700 0.75000000 1.0
La La3 1 0.00000000 0.86340300 0.25000000 1.0
Sn Sn4 1 0.00000000 0.41380200 0.75000000 1.0
Sn Sn5 1 0.50000000 0.08619800 0.25000000 1.0
Sn Sn6 1 0.50000000 0.91380200 0.75000000 1.0
Sn Sn7 1 0.00000000 0.58619800 0.25000000 1.0
| [
[
3.3370064999999998,
0.61290473797038,
1.5209206164094307
],
[
1.1123355000000006,
3.8740513296619996,
3.1421781102902098
],
[
3.3370065,
1.8567113946984142,
4.607421780210805
],
[
1.1123355000000004,
2.6302446729339657,
0.05567694648883547
]
] | [
[
4.449342,
0,
2.724436219305941e-16
],
[
7.215575680463644e-16,
4.48695606763238,
-1.8081657933003599
],
[
0,
0,
6.47126452
]
] | [
57,
57,
50,
50
] | [
1,
1,
1
] | -0.801965 | 0 | 0 | 63 | 63 | [
"La",
"Sn"
] |
mp-1080144 | mp-1080144 | Sm(NiSn)2 | # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44564100
_cell_length_b 4.44564100
_cell_length_c 10.06191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiSn)2
_chemical_formula_sum 'Sm2 Ni4 Sn4'
_cell_volume 198.86083092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.23904500 1
Sm Sm1 1 0.50000000 0.00000000 0.76095500 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.62714500 1
Ni Ni5 1 0.50000000 0.00000000 0.37285500 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
Sn Sn8 1 0.00000000 0.50000000 0.87292500 1
Sn Sn9 1 0.50000000 0.00000000 0.12707500 1
| # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44564100
_cell_length_b 4.44564100
_cell_length_c 10.06191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiSn)2
_chemical_formula_sum 'Sm2 Ni4 Sn4'
_cell_volume 198.86083092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.23904500 1.0
Sm Sm1 1 0.50000000 0.00000000 0.76095500 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.62714500 1.0
Ni Ni5 1 0.50000000 0.00000000 0.37285500 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.87292500 1.0
Sn Sn9 1 0.50000000 0.00000000 0.12707500 1.0
| [
[
-1.3610850052020597e-16,
2.2228205,
2.4052495149950004
],
[
2.2228205,
0,
7.656661485005001
],
[
0,
0,
0
],
[
2.2228205,
2.2228205,
2.7221700104041195e-16
],
[
-1.3610850052020597e-16,
2.2228205,
6.310277174095
],
[
2.2228205,
... | [
[
4.445641,
0,
2.7221700104041195e-16
],
[
-2.7221700104041195e-16,
4.445641,
2.7221700104041195e-16
],
[
0,
0,
10.061911
]
] | [
62,
62,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.518767 | 0 | 0 | 129 | 129 | [
"Ni",
"Sm",
"Sn"
] |
mp-22780 | mp-22780 | BaIn2Ir | # generated using pymatgen
data_BaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31947421
_cell_length_b 6.31947421
_cell_length_c 8.18888700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.62204243
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn2Ir
_chemical_formula_sum 'Ba2 In4 Ir2'
_cell_volume 216.17401948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05385900 0.94614100 0.25000000 1
Ba Ba1 1 0.94614100 0.05385900 0.75000000 1
In In2 1 0.66492800 0.33507200 0.55552300 1
In In3 1 0.33507200 0.66492800 0.44447700 1
In In4 1 0.66492800 0.33507200 0.94447700 1
In In5 1 0.33507200 0.66492800 0.05552300 1
Ir Ir6 1 0.22034800 0.77965200 0.75000000 1
Ir Ir7 1 0.77965200 0.22034800 0.25000000 1
| # generated using pymatgen
data_BaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46527600
_cell_length_b 11.82388800
_cell_length_c 8.18888700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn2Ir
_chemical_formula_sum 'Ba4 In8 Ir4'
_cell_volume 432.34803886
_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 0.44614100 0.75000000 1.0
Ba Ba1 1 0.00000000 0.05385900 0.25000000 1.0
Ba Ba2 1 0.00000000 0.94614100 0.75000000 1.0
Ba Ba3 1 0.50000000 0.55385900 0.25000000 1.0
In In4 1 0.00000000 0.33507200 0.05552300 1.0
In In5 1 0.50000000 0.16492800 0.94447700 1.0
In In6 1 0.00000000 0.33507200 0.44447700 1.0
In In7 1 0.50000000 0.16492800 0.55552300 1.0
In In8 1 0.50000000 0.83507200 0.05552300 1.0
In In9 1 0.00000000 0.66492800 0.94447700 1.0
In In10 1 0.50000000 0.83507200 0.44447700 1.0
In In11 1 0.00000000 0.66492800 0.55552300 1.0
Ir Ir12 1 0.50000000 0.27965200 0.25000000 1.0
Ir Ir13 1 0.00000000 0.22034800 0.75000000 1.0
Ir Ir14 1 0.00000000 0.77965200 0.25000000 1.0
Ir Ir15 1 0.50000000 0.72034800 0.75000000 1.0
| [
[
2.232637999665945,
5.275121215767799,
6.141665250000001
],
[
-1.1231407088877237e-15,
0.6368227837388594,
2.04722175
],
[
-9.318677526022864e-16,
3.96185379960539,
3.6397719270990003
],
[
2.232637999665946,
1.950090199901268,
4.549115072901
],
[
... | [
[
4.465275999331893,
0,
1.2649097431474396e-15
],
[
-2.232637999665948,
5.911943999506658,
3.869561931785375e-16
],
[
0,
0,
8.188887
]
] | [
56,
56,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.368409 | 0 | 0 | 63 | 63 | [
"Ba",
"In",
"Ir"
] |
mp-1104959 | mp-1104959 | Er(GaFe)6 | # generated using pymatgen
data_Er(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02610300
_cell_length_b 6.56160086
_cell_length_c 6.56160086
_cell_angle_alpha 80.61384575
_cell_angle_beta 67.48076443
_cell_angle_gamma 67.48076443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(GaFe)6
_chemical_formula_sum 'Er1 Ga6 Fe6'
_cell_volume 184.62078435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.66648100 0.33351900 1
Ga Ga2 1 0.00000000 0.33351900 0.66648100 1
Ga Ga3 1 0.34315800 0.65684200 0.65684200 1
Ga Ga4 1 0.65684200 0.34315800 0.34315800 1
Ga Ga5 1 0.32039600 0.17960400 0.17960400 1
Ga Ga6 1 0.67960400 0.82039600 0.82039600 1
Fe Fe7 1 0.50000000 0.24378500 0.75621500 1
Fe Fe8 1 0.50000000 0.75621500 0.24378500 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Er(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02610300
_cell_length_b 8.48916200
_cell_length_c 8.65395000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(GaFe)6
_chemical_formula_sum 'Er2 Ga12 Fe12'
_cell_volume 369.24156872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.66648100 0.00000000 1.0
Ga Ga3 1 0.00000000 0.33351900 0.00000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.15684200 1.0
Ga Ga5 1 0.50000000 0.50000000 0.84315800 1.0
Ga Ga6 1 0.00000000 0.50000000 0.67960400 1.0
Ga Ga7 1 0.00000000 0.50000000 0.32039600 1.0
Ga Ga8 1 0.50000000 0.16648100 0.50000000 1.0
Ga Ga9 1 0.50000000 0.83351900 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.65684200 1.0
Ga Ga11 1 0.00000000 0.00000000 0.34315800 1.0
Ga Ga12 1 0.50000000 0.00000000 0.17960400 1.0
Ga Ga13 1 0.50000000 0.00000000 0.82039600 1.0
Fe Fe14 1 0.50000000 0.24378500 0.00000000 1.0
Fe Fe15 1 0.50000000 0.75621500 0.00000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.74378500 0.50000000 1.0
Fe Fe21 1 0.00000000 0.25621500 0.50000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.25000000 0.25000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.5174492698608721,
4.03898507151628,
2.9016301378670804
],
[
0.7593587259572715,
2.021180291811827,
4.730086120232401
],
[
3.088740309928868,
3.9805711375791604,
5.673398971011799
],
[
3.8309353804780275,
2.0795942257489464,
... | [
[
4.642867694588752,
0,
1.9249651781663812
],
[
2.2768079958181437,
6.060165363328107,
1.0701153980994809
],
[
0,
0,
6.56160086
]
] | [
68,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.323464 | 0 | 0 | 71 | 71 | [
"Er",
"Fe",
"Ga"
] |
mp-1206304 | mp-1206304 | PrTiGe3 | # generated using pymatgen
data_PrTiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93402000
_cell_length_b 6.29807753
_cell_length_c 6.29807753
_cell_angle_alpha 119.99999506
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTiGe3
_chemical_formula_sum 'Pr2 Ti2 Ge6'
_cell_volume 203.84293513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.66666700 0.33333300 1
Pr Pr1 1 0.75000000 0.33333300 0.66666700 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1
Ge Ge4 1 0.75000000 0.80310200 0.19689800 1
Ge Ge5 1 0.25000000 0.19689800 0.80310200 1
Ge Ge6 1 0.75000000 0.39379500 0.19689800 1
Ge Ge7 1 0.25000000 0.60620500 0.80310200 1
Ge Ge8 1 0.75000000 0.80310200 0.60620500 1
Ge Ge9 1 0.25000000 0.19689800 0.39379500 1
| # generated using pymatgen
data_PrTiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29807753
_cell_length_b 6.29807753
_cell_length_c 5.93402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTiGe3
_chemical_formula_sum 'Pr2 Ti2 Ge6'
_cell_volume 203.84292500
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Pr Pr1 1 0.33333333 0.66666667 0.75000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.80310200 0.19689800 0.75000000 1.0
Ge Ge5 1 0.19689800 0.80310200 0.25000000 1.0
Ge Ge6 1 0.39379600 0.19689800 0.75000000 1.0
Ge Ge7 1 0.60620400 0.80310200 0.25000000 1.0
Ge Ge8 1 0.80310200 0.60620400 0.75000000 1.0
Ge Ge9 1 0.19689800 0.39379600 0.25000000 1.0
| [
[
1.4835049999999996,
1.8180984691639126,
3.149038608244891
],
[
4.450515,
3.636196938327825,
-3.1351021740536694e-7
],
[
0,
0,
0
],
[
2.9670099999999997,
5.454295407491737,
3.149038294734673
],
[
4.450515,
1.0739398571443082,
1.86011821165... | [
[
5.93402,
0,
3.6335392995381886e-16
],
[
-3.3397927061944325e-16,
5.454295407491737,
-3.1490392352653265
],
[
0,
0,
6.29807753
]
] | [
59,
59,
22,
22,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.655013 | 0 | 0 | 194 | 194 | [
"Ge",
"Pr",
"Ti"
] |
mp-607475 | mp-607475 | Zr4In5Co2 | # generated using pymatgen
data_Zr4In5Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30616300
_cell_length_b 7.54971400
_cell_length_c 9.10430468
_cell_angle_alpha 85.10212667
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4In5Co2
_chemical_formula_sum 'Zr4 In5 Co2'
_cell_volume 226.41896496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79936000 0.43994200 1
Zr Zr1 1 0.50000000 0.18149700 0.15834800 1
Zr Zr2 1 0.50000000 0.20064000 0.56005800 1
Zr Zr3 1 0.50000000 0.81850300 0.84165200 1
In In4 1 0.00000000 0.54224900 0.66847000 1
In In5 1 0.00000000 0.15824300 0.85759800 1
In In6 1 0.00000000 0.50000000 0.00000000 1
In In7 1 0.00000000 0.84175700 0.14240200 1
In In8 1 0.00000000 0.45775100 0.33153000 1
Co Co9 1 0.00000000 0.07593300 0.36616300 1
Co Co10 1 0.00000000 0.92406700 0.63383700 1
| # generated using pymatgen
data_Zr4In5Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54971400
_cell_length_b 3.30616300
_cell_length_c 9.10430468
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.89787333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4In5Co2
_chemical_formula_sum 'Zr4 In5 Co2'
_cell_volume 226.41896500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79936000 0.50000000 0.56005800 1.0
Zr Zr1 1 0.18149700 0.50000000 0.84165200 1.0
Zr Zr2 1 0.20064000 0.50000000 0.43994200 1.0
Zr Zr3 1 0.81850300 0.50000000 0.15834800 1.0
In In4 1 0.54224900 0.00000000 0.33153000 1.0
In In5 1 0.15824300 0.00000000 0.14240200 1.0
In In6 1 0.50000000 0.00000000 0.00000000 1.0
In In7 1 0.84175700 0.00000000 0.85759800 1.0
In In8 1 0.45775100 0.00000000 0.66847000 1.0
Co Co9 1 0.07593300 0.00000000 0.63383700 1.0
Co Co10 1 0.92406700 0.00000000 0.36616300 1.0
| [
[
1.6530815,
1.5092433658804083,
3.8760346415922045
],
[
1.6530814999999996,
6.156899036598944,
0.9140462013740893
],
[
1.6530814999999996,
6.012902596442203,
4.583675899969022
],
[
1.6530815,
1.3652469257236672,
7.545664340187139
],
[
3.306163,
... | [
[
3.306163,
0,
2.0244409677047055e-16
],
[
-4.605985987738787e-16,
7.522145962322612,
-0.6445941384387727
],
[
0,
0,
9.10430468
]
] | [
40,
40,
40,
40,
49,
49,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | -0.344744 | 0 | 0 | 10 | 10 | [
"Zr",
"In",
"Co"
] |
mp-21312 | mp-21312 | Ca(Ni2B)6 | # generated using pymatgen
data_Ca(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02046974
_cell_length_b 6.02046974
_cell_length_c 6.02047069
_cell_angle_alpha 104.35243229
_cell_angle_beta 104.35243229
_cell_angle_gamma 104.35242638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Ni2B)6
_chemical_formula_sum 'Ca1 Ni12 B6'
_cell_volume 193.36585113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.86938000 0.13062000 1
Ni Ni2 1 0.45637000 0.45637000 0.18663000 1
Ni Ni3 1 0.18663000 0.45637000 0.45637000 1
Ni Ni4 1 0.54363000 0.81337000 0.54363000 1
Ni Ni5 1 0.81337000 0.54363000 0.54363000 1
Ni Ni6 1 0.54363000 0.54363000 0.81337000 1
Ni Ni7 1 0.13062000 0.50000000 0.86938000 1
Ni Ni8 1 0.86938000 0.13062000 0.50000000 1
Ni Ni9 1 0.50000000 0.13062000 0.86938000 1
Ni Ni10 1 0.86938000 0.50000000 0.13062000 1
Ni Ni11 1 0.13062000 0.86938000 0.50000000 1
Ni Ni12 1 0.45637000 0.18663000 0.45637000 1
B B13 1 0.76454500 0.76454500 0.33481200 1
B B14 1 0.33481200 0.76454500 0.76454500 1
B B15 1 0.76454500 0.33481200 0.76454500 1
B B16 1 0.66518800 0.23545500 0.23545500 1
B B17 1 0.23545500 0.23545500 0.66518800 1
B B18 1 0.23545500 0.66518800 0.23545500 1
| # generated using pymatgen
data_Ca(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51114457
_cell_length_b 9.51114457
_cell_length_c 7.40465484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Ni2B)6
_chemical_formula_sum 'Ca3 Ni36 B18'
_cell_volume 580.09753139
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.00000000 0.36938000 0.50000000 1.0
Ni Ni4 1 0.08991333 0.17982667 0.36645667 1.0
Ni Ni5 1 0.82017333 0.91008667 0.36645667 1.0
Ni Ni6 1 0.91008667 0.08991333 0.63354333 1.0
Ni Ni7 1 0.17982667 0.08991333 0.63354333 1.0
Ni Ni8 1 0.91008667 0.82017333 0.63354333 1.0
Ni Ni9 1 0.63062000 0.63062000 0.50000000 1.0
Ni Ni10 1 0.36938000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.63062000 0.50000000 1.0
Ni Ni12 1 0.36938000 0.36938000 0.50000000 1.0
Ni Ni13 1 0.63062000 0.00000000 0.50000000 1.0
Ni Ni14 1 0.08991333 0.91008667 0.36645667 1.0
Ni Ni15 1 0.66666667 0.70271333 0.83333333 1.0
Ni Ni16 1 0.75658000 0.51316000 0.69979000 1.0
Ni Ni17 1 0.48684000 0.24342000 0.69979000 1.0
Ni Ni18 1 0.57675333 0.42324667 0.96687667 1.0
Ni Ni19 1 0.84649333 0.42324667 0.96687667 1.0
Ni Ni20 1 0.57675333 0.15350667 0.96687667 1.0
Ni Ni21 1 0.29728667 0.96395333 0.83333333 1.0
Ni Ni22 1 0.03604667 0.33333333 0.83333333 1.0
Ni Ni23 1 0.66666667 0.96395333 0.83333333 1.0
Ni Ni24 1 0.03604667 0.70271333 0.83333333 1.0
Ni Ni25 1 0.29728667 0.33333333 0.83333333 1.0
Ni Ni26 1 0.75658000 0.24342000 0.69979000 1.0
Ni Ni27 1 0.33333333 0.03604667 0.16666667 1.0
Ni Ni28 1 0.42324667 0.84649333 0.03312333 1.0
Ni Ni29 1 0.15350667 0.57675333 0.03312333 1.0
Ni Ni30 1 0.24342000 0.75658000 0.30021000 1.0
Ni Ni31 1 0.51316000 0.75658000 0.30021000 1.0
Ni Ni32 1 0.24342000 0.48684000 0.30021000 1.0
Ni Ni33 1 0.96395333 0.29728667 0.16666667 1.0
Ni Ni34 1 0.70271333 0.66666667 0.16666667 1.0
Ni Ni35 1 0.33333333 0.29728667 0.16666667 1.0
Ni Ni36 1 0.70271333 0.03604667 0.16666667 1.0
Ni Ni37 1 0.96395333 0.66666667 0.16666667 1.0
Ni Ni38 1 0.42324667 0.57675333 0.03312333 1.0
B B39 1 0.14324433 0.28648867 0.62130067 1.0
B B40 1 0.71351133 0.85675567 0.62130067 1.0
B B41 1 0.14324433 0.85675567 0.62130067 1.0
B B42 1 0.28648867 0.14324433 0.37869933 1.0
B B43 1 0.85675567 0.71351133 0.37869933 1.0
B B44 1 0.85675567 0.14324433 0.37869933 1.0
B B45 1 0.80991100 0.61982200 0.95463400 1.0
B B46 1 0.38017800 0.19008900 0.95463400 1.0
B B47 1 0.80991100 0.19008900 0.95463400 1.0
B B48 1 0.95315533 0.47657767 0.71203267 1.0
B B49 1 0.52342233 0.04684467 0.71203267 1.0
B B50 1 0.52342233 0.47657767 0.71203267 1.0
B B51 1 0.47657767 0.95315533 0.28796733 1.0
B B52 1 0.04684467 0.52342233 0.28796733 1.0
B B53 1 0.47657767 0.52342233 0.28796733 1.0
B B54 1 0.61982200 0.80991100 0.04536600 1.0
B B55 1 0.19008900 0.38017800 0.04536600 1.0
B B56 1 0.19008900 0.80991100 0.04536600 1.0
| [
[
0,
0,
0
],
[
-0.19931334369609655,
2.753338639214126,
4.292946973364117
],
[
2.125723896573818,
2.99359496887195,
3.274256270751487
],
[
1.6071955756372385,
4.478966097955188,
1.247737718714344
],
[
0.21123981330467123,
2.5130823095563017,
... | [
[
5.83256662246958,
0,
-1.4923881816435933
],
[
-1.9223263918461457,
5.506677278428252,
-1.4923881816435933
],
[
0,
0,
6.02047069
]
] | [
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.353918 | 0 | 0 | 166 | 166 | [
"B",
"Ca",
"Ni"
] |
mp-22027 | mp-22027 | MnSnAu | # generated using pymatgen
data_MnSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51346541
_cell_length_b 4.51346541
_cell_length_c 4.51346541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnAu
_chemical_formula_sum 'Mn1 Sn1 Au1'
_cell_volume 65.01526820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MnSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38300400
_cell_length_b 6.38300400
_cell_length_c 6.38300400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSnAu
_chemical_formula_sum 'Mn4 Sn4 Au4'
_cell_volume 260.06107233
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.75000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.25000000 0.75000000 0.75000000 1.0
Au Au11 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
2.605850469441565,
1.8426145377002794,
4.51346541
],
[
0,
0,
0
],
[
1.3029252347207823,
0.921307268850139,
2.2567327049999997
]
] | [
[
3.9087757041623474,
0,
2.2567327049999997
],
[
1.3029252347207818,
3.685229075400558,
2.2567327049999997
],
[
0,
0,
4.51346541
]
] | [
25,
50,
79
] | [
1,
1,
1
] | -0.045423 | 0.0116 | 0.077437 | 216 | 216 | [
"Mn",
"Sn",
"Au"
] |
mp-574040 | mp-574040 | K2SnBr6 | # generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68056100
_cell_length_b 7.64554600
_cell_length_c 13.28726664
_cell_angle_alpha 55.03440432
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBr6
_chemical_formula_sum 'K4 Sn2 Br12'
_cell_volume 639.41688684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53792300 0.74252300 0.25081900 1
K K1 1 0.96207700 0.74252300 0.75081900 1
K K2 1 0.03792300 0.25747700 0.24918100 1
K K3 1 0.46207700 0.25747700 0.74918100 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.00000000 0.50000000 1
Br Br6 1 0.49594600 0.18873100 0.25919400 1
Br Br7 1 0.78002500 0.22465400 0.47641600 1
Br Br8 1 0.99594600 0.81126900 0.24080600 1
Br Br9 1 0.71997500 0.22465400 0.97641600 1
Br Br10 1 0.21997500 0.77534600 0.52358400 1
Br Br11 1 0.50405400 0.81126900 0.74080600 1
Br Br12 1 0.70289200 0.69327100 0.52828300 1
Br Br13 1 0.79710800 0.69327100 0.02828300 1
Br Br14 1 0.00405400 0.18873100 0.75919400 1
Br Br15 1 0.29710800 0.30672900 0.47171700 1
Br Br16 1 0.28002500 0.77534600 0.02358400 1
Br Br17 1 0.20289200 0.30672900 0.97171700 1
| # generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64554600
_cell_length_b 7.68056100
_cell_length_c 13.28726664
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96559568
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBr6
_chemical_formula_sum 'K4 Sn2 Br12'
_cell_volume 639.41688673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25747700 0.46207700 0.25081900 1.0
K K1 1 0.25747700 0.03792300 0.75081900 1.0
K K2 1 0.74252300 0.96207700 0.24918100 1.0
K K3 1 0.74252300 0.53792300 0.74918100 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Br Br6 1 0.81126900 0.50405400 0.25919400 1.0
Br Br7 1 0.77534600 0.21997500 0.47641600 1.0
Br Br8 1 0.18873100 0.00405400 0.24080600 1.0
Br Br9 1 0.77534600 0.28002500 0.97641600 1.0
Br Br10 1 0.22465400 0.78002500 0.52358400 1.0
Br Br11 1 0.18873100 0.49594600 0.74080600 1.0
Br Br12 1 0.30672900 0.29710800 0.52828300 1.0
Br Br13 1 0.30672900 0.20289200 0.02828300 1.0
Br Br14 1 0.81126900 0.99594600 0.75919400 1.0
Br Br15 1 0.69327100 0.70289200 0.47171700 1.0
Br Br16 1 0.22465400 0.71997500 0.02358400 1.0
Br Br17 1 0.69327100 0.79710800 0.97171700 1.0
| [
[
7.594611533646958,
4.131550414803001,
8.179260090815552
],
[
3.7718538461400573,
7.389291085196999,
2.723985295582402
],
[
3.8736615288737415,
0.2912699148029999,
8.186564294883897
],
[
0.05090384136684037,
3.549010585197,
2.731289499650749
],
[
... | [
[
7.6455153750138,
0,
0.021639975591592746
],
[
-4.702987222152997e-16,
7.680561,
4.702987222152997e-16
],
[
0,
0,
10.888909614874706
]
] | [
19,
19,
19,
19,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.548941 | 1.8009 | 0 | 14 | 14 | [
"Br",
"K",
"Sn"
] |
mp-1289241 | mp-1289241 | MgV2O4 | # generated using pymatgen
data_MgV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06206423
_cell_length_b 6.04702095
_cell_length_c 6.03484040
_cell_angle_alpha 59.97037800
_cell_angle_beta 120.13525485
_cell_angle_gamma 89.91755606
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2O4
_chemical_formula_sum 'Mg2 V4 O8'
_cell_volume 155.92285791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500700 0.62498900 0.75000600 1
Mg Mg1 1 0.12499900 0.62499100 0.75000500 1
V V2 1 0.62498700 0.62504400 0.24995500 1
V V3 1 0.99471300 0.00437000 0.99006400 1
V V4 1 0.25528500 0.24563800 0.50993400 1
V V5 1 0.62499500 0.12499100 0.25001000 1
O O6 1 0.38857000 0.37257500 0.77690000 1
O O7 1 0.38756900 0.85037900 0.77486700 1
O O8 1 0.86242700 0.39962100 0.72512500 1
O O9 1 0.86143700 0.87741200 0.72311300 1
O O10 1 0.85691800 0.37933500 0.24292600 1
O O11 1 0.38489300 0.37906300 0.24277400 1
O O12 1 0.86511400 0.87093200 0.25723500 1
O O13 1 0.39308400 0.87066000 0.25708500 1
| # generated using pymatgen
data_MgV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04702095
_cell_length_b 6.06206423
_cell_length_c 8.50703753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2O4
_chemical_formula_sum 'Mg4 V8 O16'
_cell_volume 311.84612764
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.75000000 0.75000000 0.25000000 1.0
V V5 1 0.50000000 0.25000000 0.37997500 1.0
V V6 1 0.00000000 0.25000000 0.12002500 1.0
V V7 1 0.75000000 0.25000000 0.75000000 1.0
V V8 1 0.25000000 0.25000000 0.75000000 1.0
V V9 1 0.00000000 0.75000000 0.87997500 1.0
V V10 1 0.50000000 0.75000000 0.62002500 1.0
V V11 1 0.25000000 0.75000000 0.25000000 1.0
O O12 1 0.73896750 0.25000000 0.98655700 1.0
O O13 1 0.76103250 0.75000000 0.48655700 1.0
O O14 1 0.73896750 0.75000000 0.01344300 1.0
O O15 1 0.26103250 0.75000000 0.01344300 1.0
O O16 1 0.00000000 0.51454500 0.25354400 1.0
O O17 1 0.50000000 0.48545500 0.75354400 1.0
O O18 1 0.50000000 0.51454500 0.24645600 1.0
O O19 1 0.50000000 0.98545500 0.24645600 1.0
O O20 1 0.23896750 0.75000000 0.48655700 1.0
O O21 1 0.26103250 0.25000000 0.98655700 1.0
O O22 1 0.23896750 0.25000000 0.51344300 1.0
O O23 1 0.76103250 0.25000000 0.51344300 1.0
O O24 1 0.50000000 0.01454500 0.75354400 1.0
O O25 1 0.00000000 0.98545500 0.25354400 1.0
O O26 1 0.00000000 0.01454500 0.74645600 1.0
O O27 1 0.00000000 0.48545500 0.74645600 1.0
| [
[
1.7419763879588421,
0.6173114604350906,
3.027560611395883
],
[
0.8636864203178607,
3.086611626018561,
-1.4858750723711294
],
[
0.8634759455683946,
3.0864239618332756,
1.5322146418342997
],
[
3.4593976074746875,
4.915571960219904,
-5.960046595361339
],
... | [
[
5.23062372593755,
0,
-3.0018187944987402
],
[
-1.756534421305163,
4.938531191730258,
-2.990785038840073
],
[
0,
0,
6.036128898525369
]
] | [
12,
12,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.657152 | 1.3309 | 0.048824 | 74 | 74 | [
"Mg",
"O",
"V"
] |
mp-1183050 | mp-1183050 | BaYb3 | # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09419605
_cell_length_b 7.09419605
_cell_length_c 7.09419605
_cell_angle_alpha 132.60676209
_cell_angle_beta 132.60676209
_cell_angle_gamma 69.27238388
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba1 Yb3'
_cell_volume 189.79049262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.75000000 0.25000000 0.50000000 1
Yb Yb2 1 0.25000000 0.75000000 0.50000000 1
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70222600
_cell_length_b 5.70222600
_cell_length_c 11.67389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba2 Yb6'
_cell_volume 379.58098510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb2 1 0.50000000 0.00000000 0.75000000 1.0
Yb Yb3 1 0.00000000 0.50000000 0.75000000 1.0
Yb Yb4 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.25000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.25000000 1.0
Yb Yb7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.6646327598142663,
1.280914458316768,
1.2554090786987264
],
[
0.5509977013656688,
3.842743374950304,
1.255409078438186
],
[
2.107815230589967,
2.561828916633536,
-2.2916889464315435
]
] | [
[
5.221450289038565,
0,
-2.2916889461710026
],
[
-1.0058198278586297,
5.123657833267072,
-2.2916889466920844
],
[
0,
0,
7.09419605
]
] | [
56,
70,
70,
70
] | [
1,
1,
1
] | 0.040833 | 0 | 0.040833 | 139 | 139 | [
"Ba",
"Yb"
] |
mp-1001581 | mp-1001581 | LiC6 | # generated using pymatgen
data_LiC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32329363
_cell_length_b 4.32329363
_cell_length_c 3.74536800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999427
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC6
_chemical_formula_sum 'Li1 C6'
_cell_volume 60.62540007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.00000000 0.33355000 0.50000000 1
C C2 1 0.66645000 0.66645000 0.50000000 1
C C3 1 0.33355000 0.00000000 0.50000000 1
C C4 1 0.00000000 0.66645000 0.50000000 1
C C5 1 0.33355000 0.33355000 0.50000000 1
C C6 1 0.66645000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LiC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32329363
_cell_length_b 4.32329363
_cell_length_c 3.74536800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC6
_chemical_formula_sum 'Li1 C6'
_cell_volume 60.62539669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.00000000 0.33355000 0.50000000 1.0
C C2 1 0.66645000 0.66645000 0.50000000 1.0
C C3 1 0.33355000 0.00000000 0.50000000 1.0
C C4 1 0.00000000 0.66645000 0.50000000 1.0
C C5 1 0.33355000 0.33355000 0.50000000 1.0
C C6 1 0.66645000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8726840000000013,
3.7440823277800277,
-0.7196125991492994
],
[
1.8726840000000005,
1.2488386604310282,
3.6022762099636894
],
[
1.872684000000001,
2.4952436673489995,
1.4406292703140113
],
[
1.8726840000000013,
3.744082327780027... | [
[
3.745368,
0,
2.293376466414462e-16
],
[
1.4334476406344164e-15,
3.7440823277800277,
-2.1616471894358
],
[
0,
0,
4.32329363
]
] | [
3,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.003441 | 0 | 0.002407 | 191 | 191 | [
"Li",
"C"
] |
mvc-16037 | mvc-16037 | Ca(TiS2)4 | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86384799
_cell_length_b 6.86384799
_cell_length_c 9.10427602
_cell_angle_alpha 55.86427524
_cell_angle_beta 55.86427524
_cell_angle_gamma 60.22129625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca1 Ti4 S8'
_cell_volume 283.32827711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75746500 0.24253500 0.00000000 1
Ti Ti2 1 0.24253500 0.75746500 0.00000000 1
Ti Ti3 1 0.24373100 0.24373100 0.00738800 1
Ti Ti4 1 0.75626900 0.75626900 0.99261200 1
S S5 1 0.97905700 0.47967500 0.21052000 1
S S6 1 0.47967500 0.97905700 0.21052000 1
S S7 1 0.48327200 0.48327200 0.20289400 1
S S8 1 0.97830200 0.97830200 0.21042100 1
S S9 1 0.02169800 0.02169800 0.78957900 1
S S10 1 0.51672800 0.51672800 0.79710600 1
S S11 1 0.52032500 0.02094300 0.78948000 1
S S12 1 0.02094300 0.52032500 0.78948000 1
| # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87525601
_cell_length_b 6.88679400
_cell_length_c 9.10427602
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.44295732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca2 Ti8 S16'
_cell_volume 566.65655505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.24253500 0.00000000 1.0
Ti Ti3 1 0.00000000 0.75746500 0.00000000 1.0
Ti Ti4 1 0.74373100 0.50000000 0.99261200 1.0
Ti Ti5 1 0.75626900 0.00000000 0.00738800 1.0
Ti Ti6 1 0.50000000 0.74253500 0.00000000 1.0
Ti Ti7 1 0.50000000 0.25746500 0.00000000 1.0
Ti Ti8 1 0.24373100 0.00000000 0.99261200 1.0
Ti Ti9 1 0.25626900 0.50000000 0.00738800 1.0
S S10 1 0.72936600 0.75030900 0.78948000 1.0
S S11 1 0.22936600 0.74969100 0.78948000 1.0
S S12 1 0.98327200 0.50000000 0.79710600 1.0
S S13 1 0.97830200 0.00000000 0.78957900 1.0
S S14 1 0.52169800 0.50000000 0.21042100 1.0
S S15 1 0.51672800 0.00000000 0.20289400 1.0
S S16 1 0.27063400 0.75030900 0.21052000 1.0
S S17 1 0.77063400 0.74969100 0.21052000 1.0
S S18 1 0.22936600 0.25030900 0.78948000 1.0
S S19 1 0.72936600 0.24969100 0.78948000 1.0
S S20 1 0.48327200 0.00000000 0.79710600 1.0
S S21 1 0.47830200 0.50000000 0.78957900 1.0
S S22 1 0.02169800 0.00000000 0.21042100 1.0
S S23 1 0.01672800 0.50000000 0.20289400 1.0
S S24 1 0.77063400 0.25030900 0.21052000 1.0
S S25 1 0.27063400 0.24969100 0.21052000 1.0
| [
[
3.3480659315072585,
0,
3.1146504636828443
],
[
2.159680697613529,
4.142246760167517,
5.415825432918019
],
[
0.6915146679987818,
1.3263184674898882,
6.99401750386301
],
[
4.098540339618981,
1.3732606314040998,
-1.4742763600334141
],
[
-1.247344974... | [
[
6.696131863014517,
0,
-1.5080541445680187
],
[
-3.844936497402206,
5.468565227657405,
-1.5568130625183656
],
[
0,
0,
7.737355071933707
]
] | [
20,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.788714 | 0 | 0.002416 | 12 | 12 | [
"Ca",
"S",
"Ti"
] |
mp-676512 | mp-676512 | Na3AlF6 | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63055196
_cell_length_b 5.63055196
_cell_length_c 5.63055270
_cell_angle_alpha 59.57699796
_cell_angle_beta 59.57699796
_cell_angle_gamma 59.57700069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlF6
_chemical_formula_sum 'Na3 Al1 F6'
_cell_volume 125.00912905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.25121900 0.25121900 0.25121900 1
Na Na2 1 0.74878100 0.74878100 0.74878100 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.81558500 0.28559200 0.62659500 1
F F5 1 0.71440800 0.37340500 0.18441500 1
F F6 1 0.37340500 0.18441500 0.71440800 1
F F7 1 0.62659500 0.81558500 0.28559200 1
F F8 1 0.28559200 0.62659500 0.81558500 1
F F9 1 0.18441500 0.71440800 0.37340500 1
| # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59451407
_cell_length_b 5.59451407
_cell_length_c 13.83590617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlF6
_chemical_formula_sum 'Na9 Al3 F18'
_cell_volume 375.02738405
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.08211433 1.0
Na Na2 1 0.00000000 0.00000000 0.25121900 1.0
Na Na3 1 0.66666667 0.33333333 0.33333333 1.0
Na Na4 1 0.33333333 0.66666667 0.41544767 1.0
Na Na5 1 0.66666667 0.33333333 0.58455233 1.0
Na Na6 1 0.33333333 0.66666667 0.66666667 1.0
Na Na7 1 0.00000000 0.00000000 0.74878100 1.0
Na Na8 1 0.33333333 0.66666667 0.91788567 1.0
Al Al9 1 0.33333333 0.66666667 0.16666667 1.0
Al Al10 1 1.00000000 0.00000000 0.50000000 1.0
Al Al11 1 0.66666667 0.33333333 0.83333333 1.0
F F12 1 0.28266233 0.90632767 0.09074267 1.0
F F13 1 0.57299433 0.95699867 0.24259067 1.0
F F14 1 0.04300133 0.61599567 0.24259067 1.0
F F15 1 0.62366533 0.71733767 0.09074267 1.0
F F16 1 0.09367233 0.37633467 0.09074267 1.0
F F17 1 0.38400433 0.42700567 0.24259067 1.0
F F18 1 0.94932900 0.23966100 0.42407600 1.0
F F19 1 0.23966100 0.29033200 0.57592400 1.0
F F20 1 0.70966800 0.94932900 0.57592400 1.0
F F21 1 0.29033200 0.05067100 0.42407600 1.0
F F22 1 0.76033900 0.70966800 0.42407600 1.0
F F23 1 0.05067100 0.76033900 0.57592400 1.0
F F24 1 0.61599567 0.57299433 0.75740933 1.0
F F25 1 0.90632767 0.62366533 0.90925733 1.0
F F26 1 0.37633467 0.28266233 0.90925733 1.0
F F27 1 0.95699867 0.38400433 0.75740933 1.0
F F28 1 0.42700567 0.04300133 0.75740933 1.0
F F29 1 0.71733767 0.09367233 0.90925733 1.0
| [
[
0,
0,
0
],
[
1.6297632974428462,
1.1487580455146678,
2.783500238081316
],
[
4.857657229837519,
3.4239774781307086,
8.405760180304696
],
[
3.2437102636401822,
2.286367761822687,
5.5946302091930065
],
[
2.717776456505594,
3.7294545020523135,
... | [
[
4.8552837758920635,
0,
2.779353859193007
],
[
1.6321367513883014,
4.572735523645375,
2.7793538591930074
],
[
0,
0,
5.6305527
]
] | [
11,
11,
11,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.382048 | 6.5608 | 0.01282 | 148 | 148 | [
"Na",
"Al",
"F"
] |
mp-30987 | mp-30987 | V3O5 | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71623217
_cell_length_b 5.71623217
_cell_length_c 7.08837846
_cell_angle_alpha 70.11437726
_cell_angle_beta 70.11437726
_cell_angle_gamma 54.13422144
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5
_chemical_formula_sum 'V6 O10'
_cell_volume 173.46573371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62816400 0.63205800 0.77834700 1
V V1 1 0.63205800 0.62816400 0.27834700 1
V V2 1 0.37183600 0.36794200 0.22165300 1
V V3 1 0.36794200 0.37183600 0.72165300 1
V V4 1 0.00000000 0.00000000 0.00000000 1
V V5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.03714400 0.35075800 0.33627200 1
O O7 1 0.35075800 0.03714400 0.83627200 1
O O8 1 0.96285600 0.64924200 0.66372800 1
O O9 1 0.64924200 0.96285600 0.16372800 1
O O10 1 0.73071800 0.42762400 0.05725400 1
O O11 1 0.42762400 0.73071800 0.55725400 1
O O12 1 0.26928200 0.57237600 0.94274600 1
O O13 1 0.57237600 0.26928200 0.44274600 1
O O14 1 0.19375700 0.80624300 0.25000000 1
O O15 1 0.80624300 0.19375700 0.75000000 1
| # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18031400
_cell_length_b 5.20215800
_cell_length_c 7.08837846
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.45640165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5
_chemical_formula_sum 'V12 O20'
_cell_volume 346.93146695
_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 0.36988900 0.00194700 0.77834700 1.0
V V1 1 0.36988900 0.99805300 0.27834700 1.0
V V2 1 0.13011100 0.49805300 0.22165300 1.0
V V3 1 0.13011100 0.50194700 0.72165300 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.86988900 0.50194700 0.77834700 1.0
V V7 1 0.86988900 0.49805300 0.27834700 1.0
V V8 1 0.63011100 0.99805300 0.22165300 1.0
V V9 1 0.63011100 0.00194700 0.72165300 1.0
V V10 1 0.50000000 0.50000000 0.00000000 1.0
V V11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.30604900 0.65680700 0.33627200 1.0
O O13 1 0.30604900 0.34319300 0.83627200 1.0
O O14 1 0.19395100 0.84319300 0.66372800 1.0
O O15 1 0.19395100 0.15680700 0.16372800 1.0
O O16 1 0.42082900 0.84845300 0.05725400 1.0
O O17 1 0.42082900 0.15154700 0.55725400 1.0
O O18 1 0.07917100 0.65154700 0.94274600 1.0
O O19 1 0.07917100 0.34845300 0.44274600 1.0
O O20 1 0.00000000 0.80624300 0.25000000 1.0
O O21 1 0.00000000 0.19375700 0.75000000 1.0
O O22 1 0.80604900 0.15680700 0.33627200 1.0
O O23 1 0.80604900 0.84319300 0.83627200 1.0
O O24 1 0.69395100 0.34319300 0.66372800 1.0
O O25 1 0.69395100 0.65680700 0.16372800 1.0
O O26 1 0.92082900 0.34845300 0.05725400 1.0
O O27 1 0.92082900 0.65154700 0.55725400 1.0
O O28 1 0.57917100 0.15154700 0.94274600 1.0
O O29 1 0.57917100 0.84845300 0.44274600 1.0
O O30 1 0.50000000 0.30624300 0.25000000 1.0
O O31 1 0.50000000 0.69375700 0.75000000 1.0
| [
[
0.010128601620938586,
3.4800435050731333,
4.078838340659395
],
[
-0.01012860162093538,
3.4800435050731333,
0.5346491106593954
],
[
2.590950397078897,
1.2241292400924881,
1.0652003734354485
],
[
2.611207600320772,
1.2241292400924881,
4.609389603435449
]... | [
[
5.202157997399668,
0,
3.1854030700871546e-16
],
[
-2.6010789986998324,
4.7041727451656214,
-1.9443397459051575
],
[
0,
0,
7.08837846
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.493302 | 0 | 0.029043 | 15 | 15 | [
"O",
"V"
] |
mp-1105136 | mp-1105136 | YTl(PSe3)2 | # generated using pymatgen
data_YTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66290600
_cell_length_b 6.87121400
_cell_length_c 10.36290158
_cell_angle_alpha 88.87302039
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl(PSe3)2
_chemical_formula_sum 'Y2 Tl2 P4 Se12'
_cell_volume 545.53714815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49795300 0.28453500 0.50197200 1
Y Y1 1 0.99795300 0.71546500 0.49802800 1
Tl Tl2 1 0.22024200 0.81631300 0.99231400 1
Tl Tl3 1 0.72024200 0.18368700 0.00768600 1
P P4 1 0.00918000 0.18756000 0.67551600 1
P P5 1 0.50918000 0.81244000 0.32448400 1
P P6 1 0.22807800 0.31032000 0.79584200 1
P P7 1 0.72807800 0.68968000 0.20415800 1
Se Se8 1 0.80951100 0.42450100 0.66982800 1
Se Se9 1 0.30951100 0.57549900 0.33017200 1
Se Se10 1 0.30859700 0.56835700 0.67198800 1
Se Se11 1 0.80859700 0.43164300 0.32801200 1
Se Se12 1 0.13317600 0.12944200 0.48398100 1
Se Se13 1 0.63317600 0.87055800 0.51601900 1
Se Se14 1 0.43875800 0.09995500 0.76723600 1
Se Se15 1 0.93875800 0.90004500 0.23276400 1
Se Se16 1 0.41252600 0.09131200 0.24427900 1
Se Se17 1 0.91252600 0.90868800 0.75572100 1
Se Se18 1 0.13608900 0.34719300 0.99022700 1
Se Se19 1 0.63608900 0.65280700 0.00977300 1
| # generated using pymatgen
data_YTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87121400
_cell_length_b 7.66290600
_cell_length_c 10.36290158
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.12697961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl(PSe3)2
_chemical_formula_sum 'Y2 Tl2 P4 Se12'
_cell_volume 545.53714795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28453500 0.50204700 0.49802800 1.0
Y Y1 1 0.71546500 0.00204700 0.50197200 1.0
Tl Tl2 1 0.81631300 0.77975800 0.00768600 1.0
Tl Tl3 1 0.18368700 0.27975800 0.99231400 1.0
P P4 1 0.18756000 0.99082000 0.32448400 1.0
P P5 1 0.81244000 0.49082000 0.67551600 1.0
P P6 1 0.31032000 0.77192200 0.20415800 1.0
P P7 1 0.68968000 0.27192200 0.79584200 1.0
Se Se8 1 0.42450100 0.19048900 0.33017200 1.0
Se Se9 1 0.57549900 0.69048900 0.66982800 1.0
Se Se10 1 0.56835700 0.69140300 0.32801200 1.0
Se Se11 1 0.43164300 0.19140300 0.67198800 1.0
Se Se12 1 0.12944200 0.86682400 0.51601900 1.0
Se Se13 1 0.87055800 0.36682400 0.48398100 1.0
Se Se14 1 0.09995500 0.56124200 0.23276400 1.0
Se Se15 1 0.90004500 0.06124200 0.76723600 1.0
Se Se16 1 0.09131200 0.58747400 0.75572100 1.0
Se Se17 1 0.90868800 0.08747400 0.24427900 1.0
Se Se18 1 0.34719300 0.86391100 0.00977300 1.0
Se Se19 1 0.65280700 0.36391100 0.99022700 1.0
| [
[
1.9547226837625582,
3.8157670314179994,
5.122561761681148
],
[
4.915162159095291,
7.6472200314180006,
5.105195156315608
],
[
5.607976305727822,
1.6876937432519998,
-0.030671082929976074
],
[
1.2619085371300298,
5.519146743252,
10.258428000926731
],
[... | [
[
6.869884842857852,
0,
-0.13514466200324615
],
[
-4.692176652533524e-16,
7.662906,
4.692176652533524e-16
],
[
0,
0,
10.36290158
]
] | [
39,
39,
81,
81,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.912656 | 1.5071 | 0 | 4 | 4 | [
"P",
"Se",
"Tl",
"Y"
] |
mp-2556 | mp-2556 | TlSn | # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34787300
_cell_length_b 3.34787300
_cell_length_c 5.29080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSn
_chemical_formula_sum 'Tl1 Sn1'
_cell_volume 59.30067311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34787300
_cell_length_b 3.34787300
_cell_length_c 5.29080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSn
_chemical_formula_sum 'Tl1 Sn1'
_cell_volume 59.30067311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6739365,
1.6739365,
2.645402
],
[
0,
0,
0
]
] | [
[
3.347873,
0,
2.0499809767009234e-16
],
[
-2.0499809767009234e-16,
3.347873,
2.0499809767009234e-16
],
[
0,
0,
5.290804
]
] | [
81,
50
] | [
1,
1,
1
] | 0.047605 | 0 | 0.047605 | 123 | 123 | [
"Tl",
"Sn"
] |
mp-1239136 | mp-1239136 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79997550
_cell_length_b 6.79997550
_cell_length_c 6.04093276
_cell_angle_alpha 64.45019037
_cell_angle_beta 64.45019037
_cell_angle_gamma 30.48751468
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf1 Cr1 Cu1 S4'
_cell_volume 126.77042779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24386200 0.24386200 0.74447900 1
Cr Cr1 1 0.75631600 0.75631600 0.25734300 1
Cu Cu2 1 0.49950800 0.49950800 0.48418800 1
S S3 1 0.37551900 0.37551900 0.28778400 1
S S4 1 0.62034000 0.62034000 0.69921400 1
S S5 1 0.86879700 0.86879700 0.80876000 1
S S6 1 0.13565800 0.13565800 0.21823200 1
| # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12145001
_cell_length_b 3.57578200
_cell_length_c 6.04093276
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.55288616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf2 Cr2 Cu2 S8'
_cell_volume 253.54085576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24386200 0.00000000 0.25552100 1.0
Hf Hf1 1 0.74386200 0.50000000 0.25552100 1.0
Cr Cr2 1 0.25631600 0.50000000 0.74265700 1.0
Cr Cr3 1 0.75631600 0.00000000 0.74265700 1.0
Cu Cu4 1 0.49950800 0.00000000 0.51581200 1.0
Cu Cu5 1 0.99950800 0.50000000 0.51581200 1.0
S S6 1 0.37551900 0.00000000 0.71221600 1.0
S S7 1 0.12034000 0.50000000 0.30078600 1.0
S S8 1 0.36879700 0.50000000 0.19124000 1.0
S S9 1 0.13565800 0.00000000 0.78176800 1.0
S S10 1 0.87551900 0.50000000 0.71221600 1.0
S S11 1 0.62034000 0.00000000 0.30078600 1.0
S S12 1 0.86879700 0.00000000 0.19124000 1.0
S S13 1 0.63565800 0.50000000 0.78176800 1.0
| [
[
2.0800625215401376,
4.022976905586206,
0.832882535196074
],
[
0.6579851963802866,
1.39061672097436,
2.414498382247027
],
[
1.3829018924122858,
2.6164299355145997,
-1.725371389748843
],
[
1.9501104321439982,
1.555112213772612,
0.35601905659091687
],
[... | [
[
3.449971604700706,
0,
-0.94016639667939
],
[
-0.7100161424231501,
5.4037479977087415,
-2.6054276550306525
],
[
0,
0,
6.7999755
]
] | [
72,
24,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.211287 | 0.2717 | 0.076965 | 8 | 8 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1223225 | mp-1223225 | La2Al3Sn | # generated using pymatgen
data_La2Al3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44921500
_cell_length_b 4.51372300
_cell_length_c 7.81742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3Sn
_chemical_formula_sum 'La2 Al3 Sn1'
_cell_volume 156.99370612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.99701300 1
La La1 1 0.00000000 0.00000000 0.50390700 1
Al Al2 1 0.50000000 0.00000000 0.83008900 1
Al Al3 1 0.50000000 0.00000000 0.15437000 1
Al Al4 1 0.50000000 0.50000000 0.67818700 1
Sn Sn5 1 0.50000000 0.50000000 0.33643400 1
| # generated using pymatgen
data_La2Al3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44921500
_cell_length_b 4.51372300
_cell_length_c 7.81742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3Sn
_chemical_formula_sum 'La2 Al3 Sn1'
_cell_volume 156.99370612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.99701300 1.0
La La1 1 0.00000000 0.00000000 0.50390700 1.0
Al Al2 1 0.50000000 0.00000000 0.83008900 1.0
Al Al3 1 0.50000000 0.00000000 0.15437000 1.0
Al Al4 1 0.50000000 0.50000000 0.67818700 1.0
Sn Sn5 1 0.50000000 0.50000000 0.33643400 1.0
| [
[
-1.381929106046947e-16,
2.2568615,
7.794078339577
],
[
0,
0,
3.939257195103
],
[
2.2246075,
0,
6.489161821181
],
[
2.2246075,
0,
1.2067765147300002
],
[
2.2246075,
2.2568615,
5.301678721223
],
[
2.2246075,
2.2568615,
2.630... | [
[
4.449215,
0,
2.724358454234195e-16
],
[
-2.763858212093894e-16,
4.513723,
2.763858212093894e-16
],
[
0,
0,
7.817429
]
] | [
57,
57,
13,
13,
13,
50
] | [
1,
1,
1
] | -0.548894 | 0 | 0.012598 | 25 | 25 | [
"Al",
"La",
"Sn"
] |
mp-850274 | mp-850274 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09597332
_cell_length_b 3.09597332
_cell_length_c 3.09597332
_cell_angle_alpha 107.96739725
_cell_angle_beta 107.96739725
_cell_angle_gamma 112.52263970
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H2
_cell_volume 22.79499767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10906100 0.10906100 0.00000000 1
H H1 1 0.89093900 0.89093900 0.00000000 1
| # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64096001
_cell_length_b 3.64096001
_cell_length_c 3.43904400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H4
_cell_volume 45.58999555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.89093900 1.0
H H1 1 0.00000000 0.00000000 0.10906100 1.0
H H2 1 0.50000000 0.50000000 0.39093900 1.0
H H3 1 0.50000000 0.50000000 0.60906100 1.0
| [
[
1.2371349888221435,
2.2274428085733238,
1.3942214715780414
],
[
0.15143930057605678,
0.2726641668462321,
2.8876596662697813
]
] | [
[
2.944989514837126,
0,
-0.955032751073869
],
[
-1.5564152254389252,
2.500106975419556,
-0.9550327510783088
],
[
0,
0,
3.0959733200000006
]
] | [
1,
1
] | [
1,
1,
1
] | 0.00353 | 8.8621 | 0.00353 | 139 | 139 | [
"H"
] |
mp-1216764 | mp-1216764 | TiVSe4 | # generated using pymatgen
data_TiVSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46778800
_cell_length_b 5.99820800
_cell_length_c 6.43489151
_cell_angle_alpha 89.78215609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVSe4
_chemical_formula_sum 'Ti1 V1 Se4'
_cell_volume 133.84808173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.00000000 1
Se Se2 1 0.00000000 0.66250100 0.75867400 1
Se Se3 1 0.50000000 0.17055300 0.75491000 1
Se Se4 1 0.50000000 0.82944700 0.24509000 1
Se Se5 1 0.00000000 0.33749900 0.24132600 1
| # generated using pymatgen
data_TiVSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99820800
_cell_length_b 3.46778800
_cell_length_c 6.43489151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21784391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVSe4
_chemical_formula_sum 'Ti1 V1 Se4'
_cell_volume 133.84808171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.00000000 1.0
Se Se2 1 0.33749900 0.00000000 0.75867400 1.0
Se Se3 1 0.82944700 0.50000000 0.75491000 1.0
Se Se4 1 0.17055300 0.50000000 0.24509000 1.0
Se Se5 1 0.66250100 0.00000000 0.24132600 1.0
| [
[
0,
0,
0
],
[
1.7338939999999998,
2.999082322630062,
0.011402846305849897
],
[
-2.433244648313825e-16,
3.973790075649477,
4.897093675618684
],
[
1.733894,
1.0230049747430499,
4.861653529106103
],
[
1.7338939999999998,
4.975159670517074,
1.... | [
[
3.467788,
0,
2.123407737160801e-16
],
[
-3.6728165667883147e-16,
5.998164645260124,
0.022805692611699582
],
[
0,
0,
6.43489151
]
] | [
22,
23,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.202155 | 0 | 0.01417 | 10 | 10 | [
"Se",
"Ti",
"V"
] |
mp-866282 | mp-866282 | CaThRh2 | # generated using pymatgen
data_CaThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95145018
_cell_length_b 4.95145018
_cell_length_c 4.95145018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThRh2
_chemical_formula_sum 'Ca1 Th1 Rh2'
_cell_volume 85.83852445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_CaThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00240800
_cell_length_b 7.00240800
_cell_length_c 7.00240800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThRh2
_chemical_formula_sum 'Ca4 Th4 Rh8'
_cell_volume 343.35409748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Th Th4 1 0.00000000 0.00000000 0.00000000 1.0
Th Th5 1 0.00000000 0.50000000 0.50000000 1.0
Th Th6 1 0.50000000 0.00000000 0.50000000 1.0
Th Th7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.858721094302021,
2.0214210713019867,
4.95145018
],
[
0,
0,
0
],
[
1.4293605471510102,
1.0107105356509927,
2.4757250899999996
],
[
4.288081641453031,
3.032131606952979,
7.42717527
]
] | [
[
4.288081641453031,
0,
2.4757250900000005
],
[
1.4293605471510102,
4.0428421426039725,
2.47572509
],
[
0,
0,
4.951450179999999
]
] | [
20,
90,
45,
45
] | [
1,
1,
1
] | -0.645754 | 0 | 0.011146 | 225 | 225 | [
"Ca",
"Rh",
"Th"
] |
mp-1224885 | mp-1224885 | GaNi2Ge3 | # generated using pymatgen
data_GaNi2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15036852
_cell_length_b 6.15036852
_cell_length_c 5.73982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.32246940
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi2Ge3
_chemical_formula_sum 'Ga2 Ni4 Ge6'
_cell_volume 179.31495054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.75027800 0.75027800 0.00000000 1
Ga Ga1 1 0.24972200 0.24972200 0.50000000 1
Ni Ni2 1 0.36570200 0.63429800 0.25000000 1
Ni Ni3 1 0.86585100 0.13414900 0.75000000 1
Ni Ni4 1 0.13414900 0.86585100 0.25000000 1
Ni Ni5 1 0.63429800 0.36570200 0.75000000 1
Ge Ge6 1 0.24981200 0.24981200 0.00000000 1
Ge Ge7 1 0.75018800 0.75018800 0.50000000 1
Ge Ge8 1 0.40704900 0.90611900 0.90679200 1
Ge Ge9 1 0.09388100 0.59295100 0.59320800 1
Ge Ge10 1 0.90611900 0.40704900 0.09320800 1
Ge Ge11 1 0.59295100 0.09388100 0.40679200 1
| # generated using pymatgen
data_GaNi2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74426000
_cell_length_b 10.87711399
_cell_length_c 5.73982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi2Ge3
_chemical_formula_sum 'Ga4 Ni8 Ge12'
_cell_volume 358.62990065
_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
Ga Ga0 1 0.75027800 0.00000000 0.50000000 1.0
Ga Ga1 1 0.24972200 0.00000000 0.00000000 1.0
Ga Ga2 1 0.25027800 0.50000000 0.50000000 1.0
Ga Ga3 1 0.74972200 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.13429800 0.75000000 1.0
Ni Ni5 1 0.00000000 0.13414900 0.25000000 1.0
Ni Ni6 1 0.50000000 0.36585100 0.75000000 1.0
Ni Ni7 1 0.00000000 0.36570200 0.25000000 1.0
Ni Ni8 1 0.00000000 0.63429800 0.75000000 1.0
Ni Ni9 1 0.50000000 0.63414900 0.25000000 1.0
Ni Ni10 1 0.00000000 0.86585100 0.75000000 1.0
Ni Ni11 1 0.50000000 0.86570200 0.25000000 1.0
Ge Ge12 1 0.24981200 0.00000000 0.50000000 1.0
Ge Ge13 1 0.75018800 0.00000000 0.00000000 1.0
Ge Ge14 1 0.65658400 0.24953500 0.40679200 1.0
Ge Ge15 1 0.34341600 0.24953500 0.09320800 1.0
Ge Ge16 1 0.15658400 0.25046500 0.59320800 1.0
Ge Ge17 1 0.84341600 0.25046500 0.90679200 1.0
Ge Ge18 1 0.74981200 0.50000000 0.50000000 1.0
Ge Ge19 1 0.25018800 0.50000000 0.00000000 1.0
Ge Ge20 1 0.15658400 0.74953500 0.40679200 1.0
Ge Ge21 1 0.84341600 0.74953500 0.09320800 1.0
Ge Ge22 1 0.65658400 0.75046500 0.59320800 1.0
Ge Ge23 1 0.34341600 0.75046500 0.90679200 1.0
| [
[
5.739826000000001,
1.268450251158537,
-0.6698751194863598
],
[
2.8699130000000013,
3.810999101155384,
-2.012608279999309
],
[
4.304869500000001,
3.2218845652740153,
-0.04952947232904067
],
[
1.4349565000000002,
0.6814030511635605,
1.290279107621357
],
... | [
[
5.739826,
0,
3.5146297692813777e-16
],
[
1.9447020798053843e-15,
5.079449352313921,
-2.6824833994856694
],
[
0,
0,
6.15036852
]
] | [
31,
31,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.228854 | 0 | 0.020097 | 20 | 20 | [
"Ga",
"Ge",
"Ni"
] |
mp-862740 | mp-862740 | Sr2TlCd | # generated using pymatgen
data_Sr2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77931100
_cell_length_b 5.77931100
_cell_length_c 5.77931100
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TlCd
_chemical_formula_sum 'Sr2 Tl1 Cd1'
_cell_volume 136.49388635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17318000
_cell_length_b 8.17318000
_cell_length_c 8.17318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TlCd
_chemical_formula_sum 'Sr8 Tl4 Cd4'
_cell_volume 545.97554487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.6683433807902819,
1.1796969179044985,
2.8896555
],
[
5.005030142370846,
3.539090753713497,
8.6689665
],
[
0,
0,
0
],
[
3.336686761580564,
2.3593938358089974,
5.779310999999999
]
] | [
[
5.005030142370846,
0,
2.8896555
],
[
1.6683433807902823,
4.718787671617996,
2.8896555
],
[
0,
0,
5.779310999999999
]
] | [
38,
38,
81,
48
] | [
1,
1,
1
] | -0.390452 | 0 | 0 | 225 | 225 | [
"Sr",
"Tl",
"Cd"
] |
mp-11928 | mp-11928 | Pr2AlCo2 | # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59069687
_cell_length_b 5.59069687
_cell_length_c 7.65230268
_cell_angle_alpha 78.33470837
_cell_angle_beta 78.33470837
_cell_angle_gamma 60.96560164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlCo2
_chemical_formula_sum 'Pr4 Al2 Co4'
_cell_volume 203.28414392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49806700 0.21009000 0.14658700 1
Pr Pr1 1 0.78991000 0.50193300 0.35341300 1
Pr Pr2 1 0.50193300 0.78991000 0.85341300 1
Pr Pr3 1 0.21009000 0.49806700 0.64658700 1
Al Al4 1 0.11719800 0.88280200 0.25000000 1
Al Al5 1 0.88280200 0.11719800 0.75000000 1
Co Co6 1 0.28454700 0.00133800 0.49500200 1
Co Co7 1 0.99866200 0.71545300 0.00499800 1
Co Co8 1 0.00133800 0.28454700 0.99500200 1
Co Co9 1 0.71545300 0.99866200 0.50499800 1
| # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63591800
_cell_length_b 5.67209400
_cell_length_c 7.65230268
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.56942244
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlCo2
_chemical_formula_sum 'Pr8 Al4 Co8'
_cell_volume 406.56828763
_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 0.64592150 0.85601150 0.14658700 1.0
Pr Pr1 1 0.35407850 0.85601150 0.35341300 1.0
Pr Pr2 1 0.35407850 0.14398850 0.85341300 1.0
Pr Pr3 1 0.64592150 0.14398850 0.64658700 1.0
Pr Pr4 1 0.14592150 0.35601150 0.14658700 1.0
Pr Pr5 1 0.85407850 0.35601150 0.35341300 1.0
Pr Pr6 1 0.85407850 0.64398850 0.85341300 1.0
Pr Pr7 1 0.14592150 0.64398850 0.64658700 1.0
Al Al8 1 0.50000000 0.38280200 0.25000000 1.0
Al Al9 1 0.50000000 0.61719800 0.75000000 1.0
Al Al10 1 0.00000000 0.88280200 0.25000000 1.0
Al Al11 1 0.00000000 0.11719800 0.75000000 1.0
Co Co12 1 0.85705750 0.85839550 0.49500200 1.0
Co Co13 1 0.14294250 0.85839550 0.00499800 1.0
Co Co14 1 0.85705750 0.14160450 0.99500200 1.0
Co Co15 1 0.14294250 0.14160450 0.50499800 1.0
Co Co16 1 0.35705750 0.35839550 0.49500200 1.0
Co Co17 1 0.64294250 0.35839550 0.00499800 1.0
Co Co18 1 0.35705750 0.64160450 0.99500200 1.0
Co Co19 1 0.64294250 0.64160450 0.50499800 1.0
| [
[
5.598439412277243,
2.4353155886118216,
7.99088134180373
],
[
3.2600690272956974,
1.019330173571887,
5.748384177359698
],
[
2.413986395371207,
2.4165582443735003,
1.9222328373596977
],
[
4.752356780352753,
3.8325436594134343,
4.164730001803729
],
[
... | [
[
5.475223678859193,
0,
1.1304057495817141
],
[
2.5372021287892568,
4.85187383298532,
1.1304057495817132
],
[
0,
0,
7.65230268
]
] | [
59,
59,
59,
59,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.234822 | 0 | 0.037022 | 15 | 15 | [
"Al",
"Co",
"Pr"
] |
mp-1102055 | mp-1102055 | LaAs2 | # generated using pymatgen
data_LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98826900
_cell_length_b 4.23862100
_cell_length_c 10.78141976
_cell_angle_alpha 73.08898228
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAs2
_chemical_formula_sum 'La4 As8'
_cell_volume 305.54283570
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.31467200 0.08855400 0.13893200 1
La La1 1 0.81467200 0.91144600 0.36106800 1
La La2 1 0.68532800 0.91144600 0.86106800 1
La La3 1 0.18532800 0.08855400 0.63893200 1
As As4 1 0.64742100 0.53686300 0.17102100 1
As As5 1 0.14742100 0.46313700 0.32897900 1
As As6 1 0.35257900 0.46313700 0.82897900 1
As As7 1 0.85257900 0.53686300 0.67102100 1
As As8 1 0.37698500 0.72258100 0.44965900 1
As As9 1 0.87698500 0.27741900 0.05034100 1
As As10 1 0.62301500 0.27741900 0.55034100 1
As As11 1 0.12301500 0.72258100 0.94965900 1
| # generated using pymatgen
data_LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23862100
_cell_length_b 6.98826900
_cell_length_c 10.78141976
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.91101772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAs2
_chemical_formula_sum 'La4 As8'
_cell_volume 305.54283575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.08855400 0.18532800 0.36106800 1.0
La La1 1 0.91144600 0.68532800 0.13893200 1.0
La La2 1 0.91144600 0.81467200 0.63893200 1.0
La La3 1 0.08855400 0.31467200 0.86106800 1.0
As As4 1 0.53686300 0.85257900 0.32897900 1.0
As As5 1 0.46313700 0.35257900 0.17102100 1.0
As As6 1 0.46313700 0.14742100 0.67102100 1.0
As As7 1 0.53686300 0.64742100 0.82897900 1.0
As As8 1 0.72258100 0.12301500 0.05034100 1.0
As As9 1 0.27741900 0.62301500 0.44965900 1.0
As As10 1 0.27741900 0.87698500 0.94965900 1.0
As As11 1 0.72258100 0.37698500 0.55034100 1.0
| [
[
3.2558516766089807,
4.789256417232,
8.584703548126367
],
[
3.066075841744695,
1.2951219172320003,
6.300557939185475
],
[
0.9587666689601364,
2.199012582768,
1.338804110081528
],
[
1.1485425038244221,
5.693147082768,
3.6229497190224205
],
[
1.2311... | [
[
4.214618345569117,
0,
-0.4504444281298622
],
[
-4.2790806312153373e-16,
6.988269,
4.2790806312153373e-16
],
[
0,
0,
10.373952086337756
]
] | [
57,
57,
57,
57,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.058496 | 0.2146 | 0.004324 | 14 | 14 | [
"As",
"La"
] |
mp-1111991 | mp-1111991 | K2TbCuCl6 | # generated using pymatgen
data_K2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33279490
_cell_length_b 7.33279490
_cell_length_c 7.33279490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TbCuCl6
_chemical_formula_sum 'K2 Tb1 Cu1 Cl6'
_cell_volume 278.80054347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74523900 0.25476100 0.25476100 1
Cl Cl5 1 0.25476100 0.25476100 0.74523900 1
Cl Cl6 1 0.25476100 0.74523900 0.74523900 1
Cl Cl7 1 0.25476100 0.74523900 0.25476100 1
Cl Cl8 1 0.74523900 0.25476100 0.74523900 1
Cl Cl9 1 0.74523900 0.74523900 0.25476100 1
| # generated using pymatgen
data_K2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37013800
_cell_length_b 10.37013800
_cell_length_c 10.37013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TbCuCl6
_chemical_formula_sum 'K8 Tb4 Cu4 Cl24'
_cell_volume 1115.20217312
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25476100 0.00000000 1.0
Cl Cl17 1 0.75476100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74523900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75476100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24523900 1.0
Cl Cl21 1 0.74523900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75476100 0.50000000 1.0
Cl Cl23 1 0.75476100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24523900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25476100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74523900 1.0
Cl Cl27 1 0.74523900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25476100 0.50000000 1.0
Cl Cl29 1 0.25476100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74523900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25476100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74523900 1.0
Cl Cl33 1 0.24523900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75476100 0.00000000 1.0
Cl Cl35 1 0.25476100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24523900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75476100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24523900 1.0
Cl Cl39 1 0.24523900 0.50000000 0.00000000 1.0
| [
[
2.1167955547136583,
1.4968004911235693,
3.66639745
],
[
6.350386664140972,
4.4904014733707,
10.99919235
],
[
0,
0,
0
],
[
4.233591109427314,
2.9936009822471346,
7.3327949
],
[
3.1953494593424696,
4.461896404817744,
5.5345076115189
],
... | [
[
6.350386664140974,
0,
3.6663974499999994
],
[
2.116795554713656,
5.9872019644942664,
3.6663974500000007
],
[
0,
0,
7.3327949
]
] | [
19,
19,
65,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.106782 | 2.5232 | 0.067963 | 225 | 225 | [
"Cl",
"Cu",
"K",
"Tb"
] |
mp-34857 | mp-34857 | KNO2 | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67279140
_cell_length_b 4.67279140
_cell_length_c 4.27491309
_cell_angle_alpha 66.33486346
_cell_angle_beta 66.33486346
_cell_angle_gamma 75.69475784
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO2
_chemical_formula_sum 'K1 N1 O2'
_cell_volume 77.89149364
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98343700 0.98343700 0.02231600 1
N N1 1 0.50997700 0.50997700 0.46084700 1
O O2 1 0.21855600 0.59403000 0.59241800 1
O O3 1 0.59403000 0.21855600 0.59241800 1
| # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37972000
_cell_length_b 5.73407800
_cell_length_c 4.27491309
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.55171308
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO2
_chemical_formula_sum 'K2 N2 O4'
_cell_volume 155.78298746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48343700 0.50000000 0.97768400 1.0
K K1 1 0.98343700 0.00000000 0.97768400 1.0
N N2 1 0.00997700 0.50000000 0.53915300 1.0
N N3 1 0.50997700 0.00000000 0.53915300 1.0
O O4 1 0.90629300 0.68773700 0.40758200 1.0
O O5 1 0.90629300 0.31226300 0.40758200 1.0
O O6 1 0.40629300 0.18773700 0.40758200 1.0
O O7 1 0.40629300 0.81226300 0.40758200 1.0
| [
[
3.8535835895987263,
0.07051377594977039,
1.7741363285442922
],
[
2.866544237950519,
2.0861783512790164,
3.7806883370945608
],
[
2.2217926847310476,
1.728338925456034,
4.819627248314544
],
[
2.800709846429104,
3.326847016439799,
3.498633772372813
]
] | [
[
3.9154228314987587,
0,
1.715909664764318
],
[
1.5418302244577684,
4.257307006567072,
1.1545891384806097
],
[
0,
0,
4.6727914
]
] | [
19,
7,
8,
8
] | [
1,
1,
1
] | -1.292712 | 2.5009 | 0 | 8 | 8 | [
"K",
"N",
"O"
] |
mp-1187152 | mp-1187152 | SrCd3 | # generated using pymatgen
data_SrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32059669
_cell_length_b 5.32059669
_cell_length_c 5.32059669
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCd3
_chemical_formula_sum 'Sr1 Cd3'
_cell_volume 106.50402530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52446000
_cell_length_b 7.52446000
_cell_length_c 7.52446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCd3
_chemical_formula_sum 'Sr4 Cd12'
_cell_volume 426.01610101
_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
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.607771896831397,
3.2581867544102825,
7.9808950350000005
],
[
1.535923965610466,
1.0860622514700942,
2.6602983450000006
],
[
3.0718479312209315,
2.1721245029401888,
5.3205966899999995
]
] | [
[
4.607771896831399,
0,
2.660298345
],
[
1.535923965610465,
4.344249005880377,
2.6602983450000006
],
[
0,
0,
5.32059669
]
] | [
38,
48,
48,
48
] | [
1,
1,
1
] | -0.229475 | 0 | 0.044772 | 225 | 225 | [
"Cd",
"Sr"
] |
mp-30274 | mp-30274 | AcBrO | # generated using pymatgen
data_AcBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31062500
_cell_length_b 4.31062500
_cell_length_c 7.69709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcBrO
_chemical_formula_sum 'Ac2 Br2 O2'
_cell_volume 143.02340321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.83708800 1
Ac Ac1 1 0.50000000 0.00000000 0.16291200 1
Br Br2 1 0.50000000 0.00000000 0.63655400 1
Br Br3 1 0.00000000 0.50000000 0.36344600 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_AcBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31062500
_cell_length_b 4.31062500
_cell_length_c 7.69709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcBrO
_chemical_formula_sum 'Ac2 Br2 O2'
_cell_volume 143.02340321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.83708800 1.0
Ac Ac1 1 0.50000000 0.00000000 0.16291200 1.0
Br Br2 1 0.50000000 0.00000000 0.63655400 1.0
Br Br3 1 0.00000000 0.50000000 0.36344600 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.3197482771436397e-16,
2.1553125,
6.443142511008001
],
[
2.1553125,
0,
1.2539484889920003
],
[
2.1553125,
0,
4.899614064414
],
[
-1.3197482771436397e-16,
2.1553125,
2.7974769355860003
],
[
0,
0,
0
],
[
2.1553125,
2.1553125,
... | [
[
4.310625,
0,
2.6394965542872795e-16
],
[
-2.6394965542872795e-16,
4.310625,
2.6394965542872795e-16
],
[
0,
0,
7.697091
]
] | [
89,
89,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.396191 | 4.2407 | 0 | 129 | 129 | [
"Ac",
"Br",
"O"
] |
mp-1216750 | mp-1216750 | TlCu7Se4 | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67469742
_cell_length_b 7.67469742
_cell_length_c 10.45533518
_cell_angle_alpha 47.25215385
_cell_angle_beta 47.25215385
_cell_angle_gamma 29.69914436
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7Se4
_chemical_formula_sum 'Tl1 Cu7 Se4'
_cell_volume 217.22434533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00294600 0.00294600 0.99805000 1
Cu Cu1 1 0.02380800 0.02380800 0.60189000 1
Cu Cu2 1 0.97698100 0.97698100 0.39788000 1
Cu Cu3 1 0.36812300 0.36812300 0.65140800 1
Cu Cu4 1 0.62648000 0.62648000 0.34921900 1
Cu Cu5 1 0.68008800 0.68008800 0.53322000 1
Cu Cu6 1 0.21314200 0.21314200 0.11618000 1
Cu Cu7 1 0.78151200 0.78151200 0.89416000 1
Se Se8 1 0.24848700 0.24848700 0.32510700 1
Se Se9 1 0.75950300 0.75950300 0.67042900 1
Se Se10 1 0.43420600 0.43420600 0.81425900 1
Se Se11 1 0.56342500 0.56342500 0.18819800 1
| # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.83675599
_cell_length_b 3.93377600
_cell_length_c 10.45533518
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.60587636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7Se4
_chemical_formula_sum 'Tl2 Cu14 Se8'
_cell_volume 434.44868994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00294600 0.00000000 0.00195000 1.0
Tl Tl1 1 0.50294600 0.50000000 0.00195000 1.0
Cu Cu2 1 0.52380800 0.50000000 0.39811000 1.0
Cu Cu3 1 0.47698100 0.50000000 0.60212000 1.0
Cu Cu4 1 0.36812300 0.00000000 0.34859200 1.0
Cu Cu5 1 0.62648000 0.00000000 0.65078100 1.0
Cu Cu6 1 0.68008800 0.00000000 0.46678000 1.0
Cu Cu7 1 0.71314200 0.50000000 0.88382000 1.0
Cu Cu8 1 0.28151200 0.50000000 0.10584000 1.0
Cu Cu9 1 0.02380800 0.00000000 0.39811000 1.0
Cu Cu10 1 0.97698100 0.00000000 0.60212000 1.0
Cu Cu11 1 0.86812300 0.50000000 0.34859200 1.0
Cu Cu12 1 0.12648000 0.50000000 0.65078100 1.0
Cu Cu13 1 0.18008800 0.50000000 0.46678000 1.0
Cu Cu14 1 0.21314200 0.00000000 0.88382000 1.0
Cu Cu15 1 0.78151200 0.00000000 0.10584000 1.0
Se Se16 1 0.74848700 0.50000000 0.67489300 1.0
Se Se17 1 0.25950300 0.50000000 0.32957100 1.0
Se Se18 1 0.43420600 0.00000000 0.18574100 1.0
Se Se19 1 0.56342500 0.00000000 0.81180200 1.0
Se Se20 1 0.24848700 0.00000000 0.67489300 1.0
Se Se21 1 0.75950300 0.00000000 0.32957100 1.0
Se Se22 1 0.93420600 0.50000000 0.18574100 1.0
Se Se23 1 0.06342500 0.50000000 0.81180200 1.0
| [
[
1.885972413159584,
7.3887458983524334,
8.26127785942373
],
[
0.750243424080528,
2.5999601477997643,
4.86011535418868
],
[
4.935665643629435,
4.808028010401323,
4.418631941422144
],
[
2.5526167506627515,
4.542375038273394,
5.738219297055087
],
[
3... | [
[
3.803257887181381,
0,
1.0048995185325709
],
[
1.8821875989389654,
7.4179876054932885,
0.5760297003653331
],
[
0,
0,
7.699572600727058
]
] | [
81,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.282086 | 0.088 | 0.034831 | 8 | 8 | [
"Cu",
"Se",
"Tl"
] |
mp-1237229 | mp-1237229 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53930759
_cell_length_b 6.53930759
_cell_length_c 6.53930759
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO3
_chemical_formula_sum 'Re4 O12'
_cell_volume 215.26499208
_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
Re Re0 1 0.00000000 0.00000000 0.50000000 1
Re Re1 1 0.50000000 0.00000000 0.00000000 1
Re Re2 1 0.00000000 0.50000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26722500 0.03462100 0.76739500 1
O O5 1 0.73277500 0.96537900 0.23260500 1
O O6 1 0.73277500 0.50017000 0.76739500 1
O O7 1 0.26722500 0.49983000 0.23260500 1
O O8 1 0.03462100 0.76739500 0.26722500 1
O O9 1 0.96537900 0.23260500 0.73277500 1
O O10 1 0.50017000 0.76739500 0.73277500 1
O O11 1 0.49983000 0.23260500 0.26722500 1
O O12 1 0.76739500 0.26722500 0.03462100 1
O O13 1 0.23260500 0.73277500 0.96537900 1
O O14 1 0.76739500 0.73277500 0.50017000 1
O O15 1 0.23260500 0.26722500 0.49983000 1
| # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55094200
_cell_length_b 7.55094200
_cell_length_c 7.55094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO3
_chemical_formula_sum 'Re8 O24'
_cell_volume 430.52998335
_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
Re Re0 1 0.25000000 0.75000000 0.25000000 1.0
Re Re1 1 0.25000000 0.25000000 0.75000000 1.0
Re Re2 1 0.75000000 0.25000000 0.25000000 1.0
Re Re3 1 0.25000000 0.25000000 0.25000000 1.0
Re Re4 1 0.75000000 0.25000000 0.75000000 1.0
Re Re5 1 0.75000000 0.75000000 0.25000000 1.0
Re Re6 1 0.25000000 0.75000000 0.75000000 1.0
Re Re7 1 0.75000000 0.75000000 0.75000000 1.0
O O8 1 0.50000000 0.76722550 0.26739550 1.0
O O9 1 0.00000000 0.73277450 0.23260450 1.0
O O10 1 0.50000000 0.23277450 0.26739550 1.0
O O11 1 0.00000000 0.26722550 0.23260450 1.0
O O12 1 0.76722550 0.26739550 0.50000000 1.0
O O13 1 0.73277450 0.23260450 0.00000000 1.0
O O14 1 0.23277450 0.26739550 0.50000000 1.0
O O15 1 0.26722550 0.23260450 0.00000000 1.0
O O16 1 0.26739550 0.50000000 0.76722550 1.0
O O17 1 0.23260450 0.00000000 0.73277450 1.0
O O18 1 0.26739550 0.50000000 0.23277450 1.0
O O19 1 0.23260450 0.00000000 0.26722550 1.0
O O20 1 0.00000000 0.26722550 0.76739550 1.0
O O21 1 0.50000000 0.23277450 0.73260450 1.0
O O22 1 0.00000000 0.73277450 0.76739550 1.0
O O23 1 0.50000000 0.76722550 0.73260450 1.0
O O24 1 0.26722550 0.76739550 0.00000000 1.0
O O25 1 0.23277450 0.73260450 0.50000000 1.0
O O26 1 0.73277450 0.76739550 0.00000000 1.0
O O27 1 0.76722550 0.73260450 0.50000000 1.0
O O28 1 0.76739550 0.00000000 0.26722550 1.0
O O29 1 0.73260450 0.50000000 0.23277450 1.0
O O30 1 0.76739550 0.00000000 0.73277450 1.0
O O31 1 0.73260450 0.50000000 0.76722550 1.0
| [
[
1.5413295806835308,
2.669661144360886,
1.089884598091723
],
[
3.0826591613670615,
5.339322288721772,
-1.0898845988165542
],
[
4.623988742050592,
2.6696611443608855,
3.2696537942751687
],
[
3.4224391780213876e-16,
5.339322288721771,
3.2696537950000004
]... | [
[
6.165318322734123,
0,
-2.179769197633109
],
[
-3.0826591613670615,
5.339322288721772,
-2.1797691961834453
],
[
0,
0,
6.53930759
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.129672 | 0 | 0.005714 | 204 | 204 | [
"O",
"Re"
] |
mp-12885 | mp-12885 | BaAl2Sb2O7 | # generated using pymatgen
data_BaAl2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76911051
_cell_length_b 8.76911051
_cell_length_c 8.76911031
_cell_angle_alpha 36.63098977
_cell_angle_beta 36.63098977
_cell_angle_gamma 36.63098980
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2Sb2O7
_chemical_formula_sum 'Ba1 Al2 Sb2 O7'
_cell_volume 214.95522087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.92931500 0.92931500 0.92931500 1
Al Al2 1 0.07068500 0.07068500 0.07068500 1
Sb Sb3 1 0.72071500 0.72071500 0.72071500 1
Sb Sb4 1 0.27928500 0.27928500 0.27928500 1
O O5 1 0.97533100 0.57123000 0.16209300 1
O O6 1 0.16209300 0.97533100 0.57123000 1
O O7 1 0.57123000 0.16209300 0.97533100 1
O O8 1 0.02466900 0.83790700 0.42877000 1
O O9 1 0.42877000 0.02466900 0.83790700 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.83790700 0.42877000 0.02466900 1
| # generated using pymatgen
data_BaAl2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51137197
_cell_length_b 5.51137197
_cell_length_c 24.51428194
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2Sb2O7
_chemical_formula_sum 'Ba3 Al6 Sb6 O21'
_cell_volume 644.86566498
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.16666667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.83333333 1.0
Al Al3 1 0.66666667 0.33333333 0.26264833 1.0
Al Al4 1 0.00000000 0.00000000 0.07068500 1.0
Al Al5 1 0.33333333 0.66666667 0.59598167 1.0
Al Al6 1 0.66666667 0.33333333 0.40401833 1.0
Al Al7 1 0.00000000 0.00000000 0.92931500 1.0
Al Al8 1 0.33333333 0.66666667 0.73735167 1.0
Sb Sb9 1 0.66666667 0.33333333 0.05404833 1.0
Sb Sb10 1 0.00000000 0.00000000 0.27928500 1.0
Sb Sb11 1 0.33333333 0.66666667 0.38738167 1.0
Sb Sb12 1 0.66666667 0.33333333 0.61261833 1.0
Sb Sb13 1 0.00000000 0.00000000 0.72071500 1.0
Sb Sb14 1 0.33333333 0.66666667 0.94595167 1.0
O O15 1 0.73911300 0.07412500 0.23621800 1.0
O O16 1 0.92587500 0.66498800 0.23621800 1.0
O O17 1 0.33501200 0.26088700 0.23621800 1.0
O O18 1 0.92755367 0.66834533 0.09711533 1.0
O O19 1 0.33165467 0.25920833 0.09711533 1.0
O O20 1 0.00000000 0.00000000 0.00000000 1.0
O O21 1 0.74079167 0.07244633 0.09711533 1.0
O O22 1 0.40577967 0.40745833 0.56955133 1.0
O O23 1 0.59254167 0.99832133 0.56955133 1.0
O O24 1 0.00167867 0.59422033 0.56955133 1.0
O O25 1 0.59422033 0.00167867 0.43044867 1.0
O O26 1 0.99832133 0.59254167 0.43044867 1.0
O O27 1 0.66666667 0.33333333 0.33333333 1.0
O O28 1 0.40745833 0.40577967 0.43044867 1.0
O O29 1 0.07244633 0.74079167 0.90288467 1.0
O O30 1 0.25920833 0.33165467 0.90288467 1.0
O O31 1 0.66834533 0.92755367 0.90288467 1.0
O O32 1 0.26088700 0.33501200 0.76378200 1.0
O O33 1 0.66498800 0.92587500 0.76378200 1.0
O O34 1 0.33333333 0.66666667 0.66666667 1.0
O O35 1 0.07412500 0.73911300 0.76378200 1.0
| [
[
3.780800232782939,
2.3425060543223792,
6.116499217771679
],
[
7.027108736657353,
4.353852027745202,
5.078576880176374
],
[
0.534491728908524,
0.3311600808995547,
7.154421555366983
],
[
5.449758879540311,
3.376558501881906,
9.84371904918603
],
[
2... | [
[
5.232168799404596,
0,
1.731944062771679
],
[
2.3294316661612817,
4.685012108644758,
1.731944062771679
],
[
0,
0,
8.76911031
]
] | [
56,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.768881 | 3.6221 | 0 | 155 | 155 | [
"Al",
"Ba",
"O",
"Sb"
] |
mp-999576 | mp-999576 | Mn2SiRu | # generated using pymatgen
data_Mn2SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09776441
_cell_length_b 4.09776441
_cell_length_c 4.09776441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SiRu
_chemical_formula_sum 'Mn2 Si1 Ru1'
_cell_volume 48.65483004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
Si Si2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Mn2SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79511400
_cell_length_b 5.79511400
_cell_length_c 5.79511400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SiRu
_chemical_formula_sum 'Mn8 Si4 Ru4'
_cell_volume 194.61932056
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.25000000 0.25000000 0.25000000 1.0
Si Si8 1 0.75000000 0.25000000 0.25000000 1.0
Si Si9 1 0.75000000 0.75000000 0.75000000 1.0
Si Si10 1 0.25000000 0.25000000 0.75000000 1.0
Si Si11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.1829226925945844,
0.8364526575530801,
2.0488822050000013
],
[
3.548768077783753,
2.5093579726592403,
6.146646615
],
[
2.3658453851891688,
1.6729053151061606,
4.097764410000001
]
] | [
[
3.5487680777837523,
0,
2.0488822049999995
],
[
1.182922692594585,
3.3458106302123203,
2.0488822049999995
],
[
0,
0,
4.09776441
]
] | [
25,
25,
14,
44
] | [
1,
1,
1
] | -0.392878 | 0 | 0 | 216 | 216 | [
"Mn",
"Si",
"Ru"
] |
mp-1216720 | mp-1216720 | Tm2Ga3Ni | # generated using pymatgen
data_Tm2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49944556
_cell_length_b 5.49944556
_cell_length_c 6.99871061
_cell_angle_alpha 51.57285009
_cell_angle_beta 51.57285009
_cell_angle_gamma 46.28358955
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ga3Ni
_chemical_formula_sum 'Tm2 Ga3 Ni1'
_cell_volume 112.74984364
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54286400 0.54286400 0.70541400 1
Tm Tm1 1 0.45215000 0.45215000 0.29821200 1
Ga Ga2 1 0.85118000 0.85118000 0.68757400 1
Ga Ga3 1 0.82416200 0.82416200 0.12037300 1
Ga Ga4 1 0.16266100 0.16266100 0.90578900 1
Ni Ni5 1 0.16698300 0.16698300 0.28263800 1
| # generated using pymatgen
data_Tm2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11386600
_cell_length_b 4.32265200
_cell_length_c 6.99871061
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52452929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ga3Ni
_chemical_formula_sum 'Tm4 Ga6 Ni2'
_cell_volume 225.49968741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54286400 0.00000000 0.29458600 1.0
Tm Tm1 1 0.45215000 0.00000000 0.70178800 1.0
Tm Tm2 1 0.04286400 0.50000000 0.29458600 1.0
Tm Tm3 1 0.95215000 0.50000000 0.70178800 1.0
Ga Ga4 1 0.35118000 0.50000000 0.31242600 1.0
Ga Ga5 1 0.82416200 0.00000000 0.87962700 1.0
Ga Ga6 1 0.16266100 0.00000000 0.09421100 1.0
Ga Ga7 1 0.85118000 0.00000000 0.31242600 1.0
Ga Ga8 1 0.32416200 0.50000000 0.87962700 1.0
Ga Ga9 1 0.66266100 0.50000000 0.09421100 1.0
Ni Ni10 1 0.66698300 0.50000000 0.71736200 1.0
Ni Ni11 1 0.16698300 0.00000000 0.71736200 1.0
| [
[
2.555651936433841,
1.054071704392511,
5.0927990591218455
],
[
3.295065830468268,
4.024789739404646,
3.3246699938666158
],
[
4.535769854054341,
3.078901973646794,
5.959837654227012
],
[
3.719451755407323,
1.1673478987690262,
2.3098539418233344
],
[
... | [
[
3.9879801387139406,
0,
1.6677334147395964
],
[
1.870749918179032,
5.046834233749783,
1.1285656507656523
],
[
0,
0,
5.6020105384569
]
] | [
69,
69,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.642215 | 0 | 0.02327 | 8 | 8 | [
"Ga",
"Ni",
"Tm"
] |
mp-1183470 | mp-1183470 | Ca2ZnPb | # generated using pymatgen
data_Ca2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42708839
_cell_length_b 5.42708839
_cell_length_c 5.42708839
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZnPb
_chemical_formula_sum 'Ca2 Zn1 Pb1'
_cell_volume 113.02790710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ca2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67506201
_cell_length_b 7.67506201
_cell_length_c 7.67506201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZnPb
_chemical_formula_sum 'Ca8 Zn4 Pb4'
_cell_volume 452.11162935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.5666654714411976,
1.1077997787068883,
2.713544195
],
[
4.699996414323588,
3.3233993361206675,
8.140632584999999
],
[
0,
0,
0
],
[
3.133330942882392,
2.215599557413778,
5.427088389999998
]
] | [
[
4.699996414323589,
0,
2.7135441949999994
],
[
1.566665471441195,
4.431199114827557,
2.713544195
],
[
0,
0,
5.427088389999999
]
] | [
20,
20,
30,
82
] | [
1,
1,
1
] | -0.447269 | 0.089 | 0.003761 | 225 | 225 | [
"Ca",
"Pb",
"Zn"
] |
mp-153 | mp-153 | Mg | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20302747
_cell_length_b 3.20302747
_cell_length_c 5.12669100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998896
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg2
_cell_volume 45.55008036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Mg Mg1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20302747
_cell_length_b 3.20302747
_cell_length_c 5.12669100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg2
_cell_volume 45.55007542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
1.601514002243856,
0.9246343345820234,
3.8450182500000007
],
[
1.0214612119934927e-15,
1.8492686691640468,
1.2816727500000005
]
] | [
[
3.2030280044877104,
0,
9.073439874840456e-16
],
[
-1.601514002243854,
2.7739030037460704,
1.9612886693582724e-16
],
[
0,
0,
5.126691
]
] | [
12,
12
] | [
1,
1,
1
] | 0.009386 | 0 | 0.009386 | 194 | 194 | [
"Mg"
] |
mp-864647 | mp-864647 | Hf2N | # generated using pymatgen
data_Hf2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34803400
_cell_length_b 5.34803400
_cell_length_c 3.25433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2N
_chemical_formula_sum 'Hf4 N2'
_cell_volume 93.07864287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29537200 0.29537200 0.00000000 1
Hf Hf1 1 0.70462800 0.70462800 0.00000000 1
Hf Hf2 1 0.20462800 0.79537200 0.50000000 1
Hf Hf3 1 0.79537200 0.20462800 0.50000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Hf2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34803400
_cell_length_b 5.34803400
_cell_length_c 3.25433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2N
_chemical_formula_sum 'Hf4 N2'
_cell_volume 93.07864287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29537200 0.29537200 0.00000000 1.0
Hf Hf1 1 0.70462800 0.70462800 0.00000000 1.0
Hf Hf2 1 0.79537200 0.20462800 0.50000000 1.0
Hf Hf3 1 0.20462800 0.79537200 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-9.672624743809931e-17,
1.5796594986480001,
1.5796594986480004
],
[
3.2543309999999996,
3.7683745013519996,
3.768374501352001
],
[
1.6271655,
1.0943575013520002,
4.253676498648
],
[
1.6271654999999998,
4.253676498648,
1.0943575013520004
],
[
0,
... | [
[
3.254331,
0,
1.9927030212580026e-16
],
[
-3.2747263599156083e-16,
5.348034,
3.2747263599156083e-16
],
[
0,
0,
5.348034
]
] | [
72,
72,
72,
72,
7,
7
] | [
1,
1,
1
] | -1.363766 | 0 | 0 | 136 | 136 | [
"Hf",
"N"
] |
mp-866085 | mp-866085 | Tm2IrRh | # generated using pymatgen
data_Tm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78265955
_cell_length_b 4.78265955
_cell_length_c 4.78265955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2IrRh
_chemical_formula_sum 'Tm2 Ir1 Rh1'
_cell_volume 77.35589288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76370200
_cell_length_b 6.76370200
_cell_length_c 6.76370200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2IrRh
_chemical_formula_sum 'Tm8 Ir4 Rh4'
_cell_volume 309.42357151
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 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
| [
[
4.141904667952251,
2.9287688777372534,
7.173989324999999
],
[
1.3806348893174172,
0.9762562925790844,
2.3913297750000004
],
[
2.7612697786348344,
1.9525125851581693,
4.78265955
],
[
0,
0,
0
]
] | [
[
4.141904667952252,
0,
2.3913297749999995
],
[
1.3806348893174165,
3.9050251703163377,
2.3913297749999995
],
[
0,
0,
4.78265955
]
] | [
69,
69,
77,
45
] | [
1,
1,
1
] | -0.977074 | 0 | 0 | 225 | 225 | [
"Ir",
"Rh",
"Tm"
] |
mp-1186026 | mp-1186026 | MnTc2Ge | # generated using pymatgen
data_MnTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25088697
_cell_length_b 4.25088697
_cell_length_c 4.25088697
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTc2Ge
_chemical_formula_sum 'Mn1 Tc2 Ge1'
_cell_volume 54.31548641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.25000000 0.25000000 0.25000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MnTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01166201
_cell_length_b 6.01166201
_cell_length_c 6.01166201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTc2Ge
_chemical_formula_sum 'Mn4 Tc8 Ge4'
_cell_volume 217.26194618
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc4 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc5 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc6 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc7 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc8 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.6813761046362585,
2.6031260076864164,
6.376330455
],
[
1.2271253682120862,
0.8677086692288054,
2.1254434850000012
],
[
2.4542507364241724,
1.7354173384576113,
4.250886970000001
]
] | [
[
3.681376104636259,
0,
2.1254434849999995
],
[
1.2271253682120857,
3.4708346769152216,
2.1254434849999995
],
[
0,
0,
4.25088697
]
] | [
25,
43,
43,
32
] | [
1,
1,
1
] | -0.166273 | 0 | 0 | 225 | 225 | [
"Ge",
"Mn",
"Tc"
] |
mp-16264 | mp-16264 | LiCaSb | # generated using pymatgen
data_LiCaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64635600
_cell_length_b 7.67557600
_cell_length_c 8.35652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaSb
_chemical_formula_sum 'Li4 Ca4 Sb4'
_cell_volume 298.02258339
_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 0.84873500 0.42797600 1
Li Li1 1 0.25000000 0.15126500 0.57202400 1
Li Li2 1 0.25000000 0.65126500 0.92797600 1
Li Li3 1 0.75000000 0.34873500 0.07202400 1
Ca Ca4 1 0.75000000 0.48963900 0.70163200 1
Ca Ca5 1 0.75000000 0.98963900 0.79836800 1
Ca Ca6 1 0.25000000 0.51036100 0.29836800 1
Ca Ca7 1 0.25000000 0.01036100 0.20163200 1
Sb Sb8 1 0.75000000 0.73080800 0.10045000 1
Sb Sb9 1 0.25000000 0.26919200 0.89955000 1
Sb Sb10 1 0.75000000 0.23080800 0.39955000 1
Sb Sb11 1 0.25000000 0.76919200 0.60045000 1
| # generated using pymatgen
data_LiCaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64635600
_cell_length_b 7.67557600
_cell_length_c 8.35652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaSb
_chemical_formula_sum 'Li4 Ca4 Sb4'
_cell_volume 298.02258339
_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 0.84873500 0.57202400 1.0
Li Li1 1 0.25000000 0.15126500 0.42797600 1.0
Li Li2 1 0.25000000 0.65126500 0.07202400 1.0
Li Li3 1 0.75000000 0.34873500 0.92797600 1.0
Ca Ca4 1 0.75000000 0.48963900 0.29836800 1.0
Ca Ca5 1 0.75000000 0.98963900 0.20163200 1.0
Ca Ca6 1 0.25000000 0.51036100 0.70163200 1.0
Ca Ca7 1 0.25000000 0.01036100 0.79836800 1.0
Sb Sb8 1 0.75000000 0.73080800 0.89955000 1.0
Sb Sb9 1 0.25000000 0.26919200 0.10045000 1.0
Sb Sb10 1 0.75000000 0.23080800 0.60045000 1.0
Sb Sb11 1 0.25000000 0.76919200 0.39955000 1.0
| [
[
3.4847669999999993,
6.51452999636,
3.5763921434000006
],
[
1.161589,
1.16104600364,
4.7801328566
],
[
1.1615889999999998,
4.99883400364,
7.7546546434
],
[
3.4847669999999997,
2.67674199636,
0.6018703566000004
],
[
3.4847669999999993,
3.758261... | [
[
4.646356,
0,
2.84507250154955e-16
],
[
-4.699934790006123e-16,
7.675576,
4.699934790006123e-16
],
[
0,
0,
8.356525
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.006046 | 0.6414 | 0 | 62 | 62 | [
"Ca",
"Li",
"Sb"
] |
mp-1025170 | mp-1025170 | Ti3B4 | # generated using pymatgen
data_Ti3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23027334
_cell_length_b 7.23027334
_cell_length_c 7.23027334
_cell_angle_alpha 155.73701647
_cell_angle_beta 153.96993367
_cell_angle_gamma 35.88131388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3B4
_chemical_formula_sum 'Ti3 B4'
_cell_volume 68.07683695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18555900 0.68555900 0.50000000 1
Ti Ti1 1 0.81444100 0.31444100 0.50000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.36869300 0.86869300 0.50000000 1
B B4 1 0.63130700 0.13130700 0.50000000 1
B B5 1 0.43569800 0.43569800 0.00000000 1
B B6 1 0.56430200 0.56430200 0.00000000 1
| # generated using pymatgen
data_Ti3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03897000
_cell_length_b 3.25661200
_cell_length_c 13.75741800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3B4
_chemical_formula_sum 'Ti6 B8'
_cell_volume 136.15367376
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.31444100 1.0
Ti Ti1 1 0.50000000 0.00000000 0.18555900 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.81444100 1.0
Ti Ti4 1 0.00000000 0.50000000 0.68555900 1.0
Ti Ti5 1 0.50000000 0.50000000 0.50000000 1.0
B B6 1 0.00000000 0.50000000 0.13130700 1.0
B B7 1 0.50000000 0.00000000 0.36869300 1.0
B B8 1 0.50000000 0.50000000 0.06430200 1.0
B B9 1 0.00000000 0.00000000 0.43569800 1.0
B B10 1 0.50000000 0.00000000 0.63130700 1.0
B B11 1 0.00000000 0.50000000 0.86869300 1.0
B B12 1 0.00000000 0.00000000 0.56430200 1.0
B B13 1 0.50000000 0.50000000 0.93569800 1.0
| [
[
0.8058389870382718,
2.5809911956726954,
3.7488487511650153
],
[
2.007613010095987,
0.5880427744647307,
2.109356104168317
],
[
0,
0,
0
],
[
0.29060026899508673,
2.0006333285855478,
1.3519033853408413
],
[
2.5228517281391727,
1.1684006415518782... | [
[
2.971103341919502,
0,
-0.638657642559082
],
[
-0.1576513447852434,
3.169033970137426,
-0.7334108421075853
],
[
0,
0,
7.23027334
]
] | [
22,
22,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.932854 | 0 | 0 | 71 | 71 | [
"Ti",
"B"
] |
mp-1111172 | mp-1111172 | K3MoBr6 | # generated using pymatgen
data_K3MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07998050
_cell_length_b 8.07998050
_cell_length_c 8.07998050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MoBr6
_chemical_formula_sum 'K3 Mo1 Br6'
_cell_volume 373.00610449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77208000 0.22792000 0.22792000 1
Br Br5 1 0.22792000 0.22792000 0.77208000 1
Br Br6 1 0.22792000 0.77208000 0.77208000 1
Br Br7 1 0.22792000 0.77208000 0.22792000 1
Br Br8 1 0.77208000 0.22792000 0.77208000 1
Br Br9 1 0.77208000 0.77208000 0.22792000 1
| # generated using pymatgen
data_K3MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42681801
_cell_length_b 11.42681801
_cell_length_c 11.42681801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MoBr6
_chemical_formula_sum 'K12 Mo4 Br24'
_cell_volume 1492.02442061
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22792000 0.00000000 1.0
Br Br17 1 0.72792000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77208000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72792000 1.0
Br Br20 1 0.00000000 0.50000000 0.27208000 1.0
Br Br21 1 0.77208000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72792000 0.50000000 1.0
Br Br23 1 0.72792000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27208000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22792000 1.0
Br Br26 1 0.00000000 0.00000000 0.77208000 1.0
Br Br27 1 0.77208000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22792000 0.50000000 1.0
Br Br29 1 0.22792000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77208000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22792000 1.0
Br Br32 1 0.50000000 0.50000000 0.77208000 1.0
Br Br33 1 0.27208000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72792000 0.00000000 1.0
Br Br35 1 0.22792000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27208000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72792000 1.0
Br Br38 1 0.50000000 0.00000000 0.27208000 1.0
Br Br39 1 0.27208000 0.50000000 0.00000000 1.0
| [
[
2.3324894583609646,
1.649319113053176,
4.039990250000002
],
[
6.997468375082892,
4.947957339159523,
12.119970749999998
],
[
4.664978916721927,
3.298638226106348,
8.079980499999998
],
[
0,
0,
0
],
[
3.3957314530602263,
5.09362520322438,
5.... | [
[
6.9974683750828905,
0,
4.039990249999999
],
[
2.3324894583609654,
6.597276452212697,
4.039990249999999
],
[
0,
0,
8.0799805
]
] | [
19,
19,
19,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.534358 | 1.5845 | 0.074169 | 225 | 225 | [
"Br",
"K",
"Mo"
] |
mp-1219343 | mp-1219343 | ScCuSe2 | # generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42913626
_cell_length_b 7.42913626
_cell_length_c 6.72261139
_cell_angle_alpha 63.55014419
_cell_angle_beta 63.55014419
_cell_angle_gamma 30.55650819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuSe2
_chemical_formula_sum 'Sc2 Cu2 Se4'
_cell_volume 167.31801683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24288900 0.24288900 0.76734800 1
Sc Sc1 1 0.75711100 0.75711100 0.23265200 1
Cu Cu2 1 0.56024700 0.56024700 0.10687700 1
Cu Cu3 1 0.43975300 0.43975300 0.89312300 1
Se Se4 1 0.63183400 0.63183400 0.69521700 1
Se Se5 1 0.12737700 0.12737700 0.21377600 1
Se Se6 1 0.36816600 0.36816600 0.30478300 1
Se Se7 1 0.87262300 0.87262300 0.78622400 1
| # generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.33314400
_cell_length_b 3.91525800
_cell_length_c 6.72261139
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.49900566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuSe2
_chemical_formula_sum 'Sc4 Cu4 Se8'
_cell_volume 334.63603393
_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 0.24288900 0.00000000 0.23265200 1.0
Sc Sc1 1 0.25711100 0.50000000 0.76734800 1.0
Sc Sc2 1 0.74288900 0.50000000 0.23265200 1.0
Sc Sc3 1 0.75711100 0.00000000 0.76734800 1.0
Cu Cu4 1 0.06024700 0.50000000 0.89312300 1.0
Cu Cu5 1 0.43975300 0.00000000 0.10687700 1.0
Cu Cu6 1 0.56024700 0.00000000 0.89312300 1.0
Cu Cu7 1 0.93975300 0.50000000 0.10687700 1.0
Se Se8 1 0.13183400 0.50000000 0.30478300 1.0
Se Se9 1 0.12737700 0.00000000 0.78622400 1.0
Se Se10 1 0.36816600 0.00000000 0.69521700 1.0
Se Se11 1 0.37262300 0.50000000 0.21377600 1.0
Se Se12 1 0.63183400 0.00000000 0.30478300 1.0
Se Se13 1 0.62737700 0.50000000 0.78622400 1.0
Se Se14 1 0.86816600 0.50000000 0.69521700 1.0
Se Se15 1 0.87262300 0.00000000 0.21377600 1.0
| [
[
2.2318754003707535,
4.575759814319149,
0.7414086955593403
],
[
0.7270680666693089,
1.387323186247933,
2.661681885774797
],
[
1.573476703329607,
0.6373164218516087,
5.7602508361104
],
[
1.385466763710455,
5.3257665787154735,
-2.3571602547762636
],
[
... | [
[
3.776882990671502,
0,
-1.031697675345741
],
[
-0.8179395236314391,
5.963083000567081,
-2.994348003320123
],
[
0,
0,
7.42913626
]
] | [
21,
21,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.345326 | 0.7095 | 0 | 12 | 12 | [
"Cu",
"Sc",
"Se"
] |
mp-10004 | mp-10004 | Mo3P | # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37836502
_cell_length_b 7.37836502
_cell_length_c 7.37836502
_cell_angle_alpha 96.20019539
_cell_angle_beta 96.20019539
_cell_angle_gamma 141.62777795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3P
_chemical_formula_sum 'Mo12 P4'
_cell_volume 235.50022227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.93162200 0.93162200 0.40197100 1
Mo Mo1 1 0.06837800 0.47034900 0.00000000 1
Mo Mo2 1 0.47034900 0.06837800 0.00000000 1
Mo Mo3 1 0.52965100 0.52965100 0.59802900 1
Mo Mo4 1 0.00000000 0.35476300 0.35476300 1
Mo Mo5 1 0.64523700 0.00000000 0.64523700 1
Mo Mo6 1 0.35476300 0.00000000 0.35476300 1
Mo Mo7 1 0.00000000 0.64523700 0.64523700 1
Mo Mo8 1 0.13925900 0.13925900 0.81458500 1
Mo Mo9 1 0.86074100 0.67532600 0.00000000 1
Mo Mo10 1 0.67532600 0.86074100 0.00000000 1
Mo Mo11 1 0.32467400 0.32467400 0.18541500 1
P P12 1 0.50000000 0.20839200 0.70839200 1
P P13 1 0.79160800 0.50000000 0.29160800 1
P P14 1 0.20839200 0.50000000 0.70839200 1
P P15 1 0.50000000 0.79160800 0.29160800 1
| # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85500600
_cell_length_b 9.85500600
_cell_length_c 4.84961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3P
_chemical_formula_sum 'Mo24 P8'
_cell_volume 471.00044523
_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
Mo Mo0 1 0.70098550 0.70098550 0.76936350 1.0
Mo Mo1 1 0.20098550 0.79901450 0.73063650 1.0
Mo Mo2 1 0.29901450 0.70098550 0.23063650 1.0
Mo Mo3 1 0.79901450 0.79901450 0.26936350 1.0
Mo Mo4 1 0.85476300 0.50000000 0.50000000 1.0
Mo Mo5 1 0.00000000 0.64523700 0.00000000 1.0
Mo Mo6 1 0.00000000 0.35476300 0.00000000 1.0
Mo Mo7 1 0.14523700 0.50000000 0.50000000 1.0
Mo Mo8 1 0.90729250 0.90729250 0.76803350 1.0
Mo Mo9 1 0.40729250 0.59270750 0.73196650 1.0
Mo Mo10 1 0.09270750 0.90729250 0.23196650 1.0
Mo Mo11 1 0.59270750 0.59270750 0.26803350 1.0
Mo Mo12 1 0.20098550 0.20098550 0.26936350 1.0
Mo Mo13 1 0.70098550 0.29901450 0.23063650 1.0
Mo Mo14 1 0.79901450 0.20098550 0.73063650 1.0
Mo Mo15 1 0.29901450 0.29901450 0.76936350 1.0
Mo Mo16 1 0.35476300 0.00000000 0.00000000 1.0
Mo Mo17 1 0.50000000 0.14523700 0.50000000 1.0
Mo Mo18 1 0.50000000 0.85476300 0.50000000 1.0
Mo Mo19 1 0.64523700 0.00000000 0.00000000 1.0
Mo Mo20 1 0.40729250 0.40729250 0.26803350 1.0
Mo Mo21 1 0.90729250 0.09270750 0.23196650 1.0
Mo Mo22 1 0.59270750 0.40729250 0.73196650 1.0
Mo Mo23 1 0.09270750 0.09270750 0.76803350 1.0
P P24 1 0.20839200 0.50000000 0.00000000 1.0
P P25 1 0.00000000 0.29160800 0.50000000 1.0
P P26 1 0.00000000 0.70839200 0.50000000 1.0
P P27 1 0.79160800 0.50000000 0.00000000 1.0
P P28 1 0.70839200 0.00000000 0.50000000 1.0
P P29 1 0.50000000 0.79160800 0.00000000 1.0
P P30 1 0.50000000 0.20839200 0.00000000 1.0
P P31 1 0.29160800 0.00000000 0.50000000 1.0
| [
[
3.346498650035961,
2.801151625361338,
8.542829630312244
],
[
2.154316535538344,
3.779374795150041e-16,
5.162103141446588
],
[
0.313188411301057,
3.9459684947790873e-17,
3.0748673904169848
],
[
5.636624211760458,
4.167389949432211,
1.961348293433099
],
... | [
[
4.5802511231837295,
0,
1.5937673661494076
],
[
2.290125562268362,
6.968541574793549,
0.7968836833100995
],
[
0,
0,
7.378365020000001
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.349914 | 0 | 0 | 121 | 121 | [
"Mo",
"P"
] |
mp-1078673 | mp-1078673 | NdInNi | # generated using pymatgen
data_NdInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53302610
_cell_length_b 7.53302610
_cell_length_c 3.97928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000089
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInNi
_chemical_formula_sum 'Nd3 In3 Ni3'
_cell_volume 195.55731752
_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
Nd Nd0 1 0.41527900 0.41527900 0.50000000 1
Nd Nd1 1 0.58472100 0.00000000 0.50000000 1
Nd Nd2 1 0.00000000 0.58472100 0.50000000 1
In In3 1 0.75421500 0.75421500 0.00000000 1
In In4 1 0.24578500 0.00000000 0.00000000 1
In In5 1 0.00000000 0.24578500 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_NdInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53302610
_cell_length_b 7.53302610
_cell_length_c 3.97928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInNi
_chemical_formula_sum 'Nd3 In3 Ni3'
_cell_volume 195.55731921
_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
Nd Nd0 1 0.41527900 0.41527900 0.50000000 1.0
Nd Nd1 1 0.58472100 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.58472100 0.50000000 1.0
In In3 1 0.75421500 0.75421500 0.00000000 1.0
In In4 1 0.24578500 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.24578500 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.9896400000000016,
3.8145981302633434,
5.330666882144744
],
[
1.9896400000000012,
2.7091937812010016,
1.5641538149740228
],
[
1.9896400000000025,
6.523791911464345,
0.6382056055549676
],
[
6.138919226709355e-16,
1.6034501949592643,
-0.9257523850871675
... | [
[
3.97928,
0,
2.43660625745554e-16
],
[
2.4976785510545203e-15,
6.523791911464345,
-3.7665129486631326
],
[
0,
0,
7.5330261
]
] | [
60,
60,
60,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.450981 | 0 | 0 | 189 | 189 | [
"In",
"Nd",
"Ni"
] |
mp-865275 | mp-865275 | TmZrOs2 | # generated using pymatgen
data_TmZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69862981
_cell_length_b 4.69862981
_cell_length_c 4.69862981
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrOs2
_chemical_formula_sum 'Tm1 Zr1 Os2'
_cell_volume 73.34975894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.25000000 0.25000000 0.25000000 1
Os Os3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TmZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64486600
_cell_length_b 6.64486600
_cell_length_c 6.64486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrOs2
_chemical_formula_sum 'Tm4 Zr4 Os8'
_cell_volume 293.39903601
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.75000000 1.0
Os Os9 1 0.75000000 0.25000000 0.25000000 1.0
Os Os10 1 0.75000000 0.75000000 0.25000000 1.0
Os Os11 1 0.75000000 0.75000000 0.75000000 1.0
Os Os12 1 0.25000000 0.25000000 0.25000000 1.0
Os Os13 1 0.25000000 0.25000000 0.75000000 1.0
Os Os14 1 0.25000000 0.75000000 0.75000000 1.0
Os Os15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.712755185625901,
1.9182075874550455,
4.69862981
],
[
0,
0,
0
],
[
4.069132778438851,
2.8773113811825675,
7.047944714999999
],
[
1.3563775928129502,
0.9591037937275225,
2.349314905000001
]
] | [
[
4.06913277843885,
0,
2.3493149049999995
],
[
1.3563775928129511,
3.83641517491009,
2.3493149049999995
],
[
0,
0,
4.69862981
]
] | [
69,
40,
76,
76
] | [
1,
1,
1
] | -0.366706 | 0 | 0.069288 | 225 | 225 | [
"Os",
"Tm",
"Zr"
] |
mp-8952 | mp-8952 | HoAsPd | # generated using pymatgen
data_HoAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12900400
_cell_length_b 7.04707100
_cell_length_c 7.95476900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsPd
_chemical_formula_sum 'Ho4 As4 Pd4'
_cell_volume 231.46297099
_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 0.25000000 0.03112400 0.19105500 1
Ho Ho1 1 0.75000000 0.96887600 0.80894500 1
Ho Ho2 1 0.25000000 0.53112400 0.30894500 1
Ho Ho3 1 0.75000000 0.46887600 0.69105500 1
As As4 1 0.25000000 0.74847100 0.62096300 1
As As5 1 0.75000000 0.25152900 0.37903700 1
As As6 1 0.25000000 0.24847100 0.87903700 1
As As7 1 0.75000000 0.75152900 0.12096300 1
Pd Pd8 1 0.75000000 0.35706300 0.06226700 1
Pd Pd9 1 0.25000000 0.64293700 0.93773300 1
Pd Pd10 1 0.75000000 0.85706300 0.43773300 1
Pd Pd11 1 0.25000000 0.14293700 0.56226700 1
| # generated using pymatgen
data_HoAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12900400
_cell_length_b 7.04707100
_cell_length_c 7.95476900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsPd
_chemical_formula_sum 'Ho4 As4 Pd4'
_cell_volume 231.46297099
_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 0.25000000 0.03112400 0.80894500 1.0
Ho Ho1 1 0.75000000 0.96887600 0.19105500 1.0
Ho Ho2 1 0.25000000 0.53112400 0.69105500 1.0
Ho Ho3 1 0.75000000 0.46887600 0.30894500 1.0
As As4 1 0.25000000 0.74847100 0.37903700 1.0
As As5 1 0.75000000 0.25152900 0.62096300 1.0
As As6 1 0.25000000 0.24847100 0.12096300 1.0
As As7 1 0.75000000 0.75152900 0.87903700 1.0
Pd Pd8 1 0.75000000 0.35706300 0.93773300 1.0
Pd Pd9 1 0.25000000 0.64293700 0.06226700 1.0
Pd Pd10 1 0.75000000 0.85706300 0.56226700 1.0
Pd Pd11 1 0.25000000 0.14293700 0.43773300 1.0
| [
[
1.032251,
0.219333037804,
1.5197983912950002
],
[
3.0967529999999996,
6.827737962195999,
6.434970608705001
],
[
1.0322509999999998,
3.742868537804,
2.4575861087050006
],
[
3.096753,
3.3042024621960002,
5.497182891295
],
[
1.0322509999999998,
... | [
[
4.129004,
0,
2.528285766133309e-16
],
[
-4.3150864717570686e-16,
7.047071,
4.3150864717570686e-16
],
[
0,
0,
7.954769
]
] | [
67,
67,
67,
67,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.191754 | 0.0577 | 0 | 62 | 62 | [
"As",
"Ho",
"Pd"
] |
mp-579518 | mp-579518 | Dy5Sn11 | # generated using pymatgen
data_Dy5Sn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.68545655
_cell_length_b 21.68545655
_cell_length_c 21.68545655
_cell_angle_alpha 168.38403867
_cell_angle_beta 168.16623435
_cell_angle_gamma 16.61136236
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sn11
_chemical_formula_sum 'Dy5 Sn11'
_cell_volume 421.05921701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30758400 0.80758400 0.50000000 1
Dy Dy1 1 0.61695200 0.61695200 0.00000000 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Dy Dy3 1 0.69241600 0.19241600 0.50000000 1
Dy Dy4 1 0.38304800 0.38304800 0.00000000 1
Sn Sn5 1 0.93996500 0.43996500 0.50000000 1
Sn Sn6 1 0.13144800 0.13144800 0.00000000 1
Sn Sn7 1 0.24960800 0.24960800 0.00000000 1
Sn Sn8 1 0.06003500 0.56003500 0.50000000 1
Sn Sn9 1 0.82015400 0.32015400 0.50000000 1
Sn Sn10 1 0.75039200 0.75039200 0.00000000 1
Sn Sn11 1 0.55923400 0.05923400 0.50000000 1
Sn Sn12 1 0.44076600 0.94076600 0.50000000 1
Sn Sn13 1 0.86855200 0.86855200 0.00000000 1
Sn Sn14 1 0.50000000 0.50000000 0.00000000 1
Sn Sn15 1 0.17984600 0.67984600 0.50000000 1
| # generated using pymatgen
data_Dy5Sn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38891400
_cell_length_b 4.47091800
_cell_length_c 42.91601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sn11
_chemical_formula_sum 'Dy10 Sn22'
_cell_volume 842.11843446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.19241600 1.0
Dy Dy1 1 0.00000000 0.00000000 0.38304800 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.30758400 1.0
Dy Dy4 1 0.50000000 0.50000000 0.11695200 1.0
Dy Dy5 1 0.50000000 0.00000000 0.69241600 1.0
Dy Dy6 1 0.50000000 0.50000000 0.88304800 1.0
Dy Dy7 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy8 1 0.00000000 0.50000000 0.80758400 1.0
Dy Dy9 1 0.00000000 0.00000000 0.61695200 1.0
Sn Sn10 1 0.50000000 0.00000000 0.06003500 1.0
Sn Sn11 1 0.50000000 0.50000000 0.36855200 1.0
Sn Sn12 1 0.50000000 0.50000000 0.25039200 1.0
Sn Sn13 1 0.00000000 0.50000000 0.43996500 1.0
Sn Sn14 1 0.50000000 0.00000000 0.17984600 1.0
Sn Sn15 1 0.00000000 0.00000000 0.24960800 1.0
Sn Sn16 1 0.50000000 0.00000000 0.44076600 1.0
Sn Sn17 1 0.00000000 0.50000000 0.05923400 1.0
Sn Sn18 1 0.00000000 0.00000000 0.13144800 1.0
Sn Sn19 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn20 1 0.00000000 0.50000000 0.32015400 1.0
Sn Sn21 1 0.00000000 0.50000000 0.56003500 1.0
Sn Sn22 1 0.00000000 0.00000000 0.86855200 1.0
Sn Sn23 1 0.00000000 0.00000000 0.75039200 1.0
Sn Sn24 1 0.50000000 0.00000000 0.93996500 1.0
Sn Sn25 1 0.00000000 0.50000000 0.67984600 1.0
Sn Sn26 1 0.50000000 0.50000000 0.74960800 1.0
Sn Sn27 1 0.00000000 0.50000000 0.94076600 1.0
Sn Sn28 1 0.50000000 0.00000000 0.55923400 1.0
Sn Sn29 1 0.50000000 0.50000000 0.63144800 1.0
Sn Sn30 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn31 1 0.50000000 0.00000000 0.82015400 1.0
| [
[
0.8077016234472583,
3.0790714838387094,
7.9406730052280885
],
[
1.6545773501401189,
1.7033577700998386,
16.26647427126774
],
[
0,
0,
0
],
[
3.5118023294257954,
1.3677805297466343,
12.83976054540612
],
[
2.664926602732937,
2.743494243485505,
... | [
[
4.36638405117058,
0,
-0.4441355906147039
],
[
-0.04688009829752557,
4.446852013585344,
-0.4608874087510861
],
[
0,
0,
21.68545655
]
] | [
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.571752 | 0 | 0 | 71 | 71 | [
"Dy",
"Sn"
] |
mp-1078606 | mp-1078606 | NdInCo2 | # generated using pymatgen
data_NdInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07459700
_cell_length_b 5.09759600
_cell_length_c 7.23243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInCo2
_chemical_formula_sum 'Nd2 In2 Co4'
_cell_volume 150.22245455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.75000000 0.71694000 1
Nd Nd1 1 0.50000000 0.25000000 0.28306000 1
In In2 1 0.00000000 0.75000000 0.34122400 1
In In3 1 0.00000000 0.25000000 0.65877600 1
Co Co4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.75000000 0.09131700 1
Co Co7 1 0.50000000 0.25000000 0.90868300 1
| # generated using pymatgen
data_NdInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07459700
_cell_length_b 5.09759600
_cell_length_c 7.23243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInCo2
_chemical_formula_sum 'Nd2 In2 Co4'
_cell_volume 150.22245455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.25000000 0.71694000 1.0
Nd Nd1 1 0.50000000 0.75000000 0.28306000 1.0
In In2 1 0.00000000 0.25000000 0.34122400 1.0
In In3 1 0.00000000 0.75000000 0.65877600 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.50000000 0.25000000 0.09131700 1.0
Co Co7 1 0.50000000 0.75000000 0.90868300 1.0
| [
[
2.0372984999999995,
3.8231970000000004,
5.185224816660001
],
[
2.0372985,
1.274399,
2.04721418334
],
[
-2.3410329842798816e-16,
3.8231970000000004,
2.4678817653360006
],
[
-7.80344328093294e-17,
1.274399,
4.764557234664
],
[
0,
0,
0
],
... | [
[
4.074597,
0,
2.494971086932704e-16
],
[
-3.121377312373176e-16,
5.097596,
3.121377312373176e-16
],
[
0,
0,
7.232439
]
] | [
60,
60,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.195756 | 0 | 0.053902 | 51 | 51 | [
"Co",
"In",
"Nd"
] |
mp-1069898 | mp-1069898 | LaGe3Os | # generated using pymatgen
data_LaGe3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99853744
_cell_length_b 5.99853744
_cell_length_c 5.99853744
_cell_angle_alpha 136.25838816
_cell_angle_beta 136.25838816
_cell_angle_gamma 63.58111508
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe3Os
_chemical_formula_sum 'La1 Ge3 Os1'
_cell_volume 101.83382089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00034800 0.00034800 0.00000000 1
Ge Ge1 1 0.42360000 0.42360000 0.00000000 1
Ge Ge2 1 0.26012300 0.76012300 0.50000000 1
Ge Ge3 1 0.76012300 0.26012300 0.50000000 1
Os Os4 1 0.65780600 0.65780600 0.00000000 1
| # generated using pymatgen
data_LaGe3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46909000
_cell_length_b 4.46909000
_cell_length_c 10.19726801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe3Os
_chemical_formula_sum 'La2 Ge6 Os2'
_cell_volume 203.66764215
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00034800 1.0
La La1 1 0.50000000 0.50000000 0.50034800 1.0
Ge Ge2 1 0.00000000 0.00000000 0.42360000 1.0
Ge Ge3 1 0.00000000 0.50000000 0.26012300 1.0
Ge Ge4 1 0.50000000 0.00000000 0.26012300 1.0
Ge Ge5 1 0.50000000 0.50000000 0.92360000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.76012300 1.0
Ge Ge7 1 0.00000000 0.50000000 0.76012300 1.0
Os Os8 1 0.50000000 0.50000000 0.15780600 1.0
Os Os9 1 0.00000000 0.00000000 0.65780600 1.0
| [
[
0.0012107515776653601,
0.001424447933800962,
0.0030162792168826813
],
[
1.473776920399559,
1.7338969676956535,
3.6715398743434013
],
[
0.5708817816349531,
3.111366772369508,
1.4222065755747448
],
[
2.9787287186718663,
1.0647461778278957,
1.42220657611401... | [
[
4.147432537130822,
0,
-1.6648029324453832
],
[
-0.6682613369430049,
4.0932411890832245,
-1.6648029335239218
],
[
0,
0,
5.998537439999999
]
] | [
57,
32,
32,
32,
76
] | [
1,
1,
1
] | -0.524466 | 0 | 0 | 107 | 107 | [
"Ge",
"La",
"Os"
] |
mp-1215222 | mp-1215222 | ZrNbC2 | # generated using pymatgen
data_ZrNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65523288
_cell_length_b 5.65523288
_cell_length_c 5.65523364
_cell_angle_alpha 33.41517911
_cell_angle_beta 33.41517911
_cell_angle_gamma 33.41517578
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbC2
_chemical_formula_sum 'Zr1 Nb1 C2'
_cell_volume 48.84569252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.24620300 0.24620300 0.24620300 1
C C3 1 0.75379700 0.75379700 0.75379700 1
| # generated using pymatgen
data_ZrNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25161627
_cell_length_b 3.25161627
_cell_length_c 16.00362238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbC2
_chemical_formula_sum 'Zr3 Nb3 C6'
_cell_volume 146.53706958
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr2 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb3 1 0.66666667 0.33333333 0.83333333 1.0
Nb Nb4 1 0.33333333 0.66666667 0.16666667 1.0
Nb Nb5 1 1.00000000 1.00000000 0.50000000 1.0
C C6 1 0.33333333 0.66666667 0.91286967 1.0
C C7 1 0.00000000 0.00000000 0.75379700 1.0
C C8 1 0.00000000 0.00000000 0.24620300 1.0
C C9 1 0.66666667 0.33333333 0.08713033 1.0
C C10 1 0.66666667 0.33333333 0.57953633 1.0
C C11 1 0.33333333 0.66666667 0.42046367 1.0
| [
[
0,
0,
0
],
[
2.265613747863156,
1.3866876908206172,
3.7624162781037023
],
[
1.115601803130305,
0.6828133390862167,
1.938528038360251
],
[
3.4156256925960067,
2.0905620425550175,
5.586304517847152
]
] | [
[
3.1143474535475546,
0,
0.9347994581037024
],
[
1.416880042178757,
2.7733753816412343,
0.9347994581037024
],
[
0,
0,
5.65523364
]
] | [
40,
41,
6,
6
] | [
1,
1,
1
] | -0.66099 | 0 | 0 | 166 | 166 | [
"C",
"Nb",
"Zr"
] |
mp-1223329 | mp-1223329 | La2(B2Rh3)3 | # generated using pymatgen
data_La2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69737074
_cell_length_b 5.69774530
_cell_length_c 8.54944101
_cell_angle_alpha 89.99782600
_cell_angle_beta 90.00435598
_cell_angle_gamma 119.99782881
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(B2Rh3)3
_chemical_formula_sum 'La2 B6 Rh9'
_cell_volume 240.35621897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00001100 0.00000000 0.28745200 1
La La1 1 0.99999600 0.00000000 0.71269200 1
B B2 1 0.33338000 0.66677900 0.99999800 1
B B3 1 0.66660100 0.33322100 0.99999800 1
B B4 1 0.33337600 0.66676900 0.33342200 1
B B5 1 0.66660700 0.33323100 0.33342200 1
B B6 1 0.66661000 0.33323000 0.66653500 1
B B7 1 0.33338000 0.66677000 0.66653500 1
Rh Rh8 1 0.49995400 0.00000000 0.16336600 1
Rh Rh9 1 0.49996200 0.49995100 0.16334800 1
Rh Rh10 1 0.00001100 0.50004900 0.16334800 1
Rh Rh11 1 0.50000400 0.00000000 0.83662300 1
Rh Rh12 1 0.49999800 0.50002800 0.83658600 1
Rh Rh13 1 0.99997000 0.49997200 0.83658600 1
Rh Rh14 1 0.50001000 0.00000000 0.50000300 1
Rh Rh15 1 0.50002200 0.50001500 0.50004300 1
Rh Rh16 1 0.00000700 0.49998500 0.50004300 1
| # generated using pymatgen
data_La2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69755802
_cell_length_b 5.69755802
_cell_length_c 8.54944101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(B2Rh3)3
_chemical_formula_sum 'La2 B6 Rh9'
_cell_volume 240.35096195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.28745200 1.0
La La1 1 0.00000000 0.00000000 0.71254800 1.0
B B2 1 0.33333333 0.66666667 0.00000000 1.0
B B3 1 0.66666667 0.33333333 0.00000000 1.0
B B4 1 0.33333333 0.66666667 0.33342200 1.0
B B5 1 0.66666667 0.33333333 0.33342200 1.0
B B6 1 0.66666667 0.33333333 0.66657800 1.0
B B7 1 0.33333333 0.66666667 0.66657800 1.0
Rh Rh8 1 0.50000000 0.00000000 0.16336600 1.0
Rh Rh9 1 0.50000000 0.50000000 0.16336600 1.0
Rh Rh10 1 0.00000000 0.50000000 0.16336600 1.0
Rh Rh11 1 0.50000000 0.00000000 0.83663400 1.0
Rh Rh12 1 0.50000000 0.50000000 0.83663400 1.0
Rh Rh13 1 0.00000000 0.50000000 0.83663400 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0.00006267107795888116,
0,
2.4575539124418766
],
[
5.6973479340517565,
0,
6.092685064623604
],
[
5.697316403758062,
3.290221060121357,
8.548990510752098
],
[
2.8490052667614894,
1.644279066789294,
8.549207184613481
],
[
5.697322101131708,
3.2... | [
[
5.697370723534651,
0,
-0.0004331494079141762
],
[
2.8486850696844694,
4.934500126910651,
-0.00021695724883114372
],
[
0,
0,
8.54944101
]
] | [
57,
57,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.643044 | 0 | 0 | 191 | 191 | [
"B",
"La",
"Rh"
] |
mp-1189177 | mp-1189177 | P2S3 | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93797200
_cell_length_b 6.92129100
_cell_length_c 7.31270243
_cell_angle_alpha 89.28371970
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2S3
_chemical_formula_sum 'P8 S12'
_cell_volume 553.56405227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.11439500 0.75030500 0.26579100 1
P P1 1 0.61439500 0.24969500 0.73420900 1
P P2 1 0.88560500 0.24969500 0.73420900 1
P P3 1 0.38560500 0.75030500 0.26579100 1
P P4 1 0.25000000 0.78887600 0.50079100 1
P P5 1 0.75000000 0.21112400 0.49920900 1
P P6 1 0.25000000 0.33288800 0.38272000 1
P P7 1 0.75000000 0.66711200 0.61728000 1
S S8 1 0.54011300 0.88591600 0.24910500 1
S S9 1 0.04011300 0.11408400 0.75089500 1
S S10 1 0.45988700 0.11408400 0.75089500 1
S S11 1 0.95988700 0.88591600 0.24910500 1
S S12 1 0.09384400 0.44452500 0.24499100 1
S S13 1 0.59384400 0.55547500 0.75500900 1
S S14 1 0.90615600 0.55547500 0.75500900 1
S S15 1 0.40615600 0.44452500 0.24499100 1
S S16 1 0.25000000 0.84538000 0.07287000 1
S S17 1 0.75000000 0.15462000 0.92713000 1
S S18 1 0.25000000 0.51845500 0.62147900 1
S S19 1 0.75000000 0.48154500 0.37852100 1
| # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92129100
_cell_length_b 10.93797200
_cell_length_c 7.31270243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.71628030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2S3
_chemical_formula_sum 'P8 S12'
_cell_volume 553.56405227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.24969500 0.88560500 0.26579100 1.0
P P1 1 0.75030500 0.38560500 0.73420900 1.0
P P2 1 0.75030500 0.11439500 0.73420900 1.0
P P3 1 0.24969500 0.61439500 0.26579100 1.0
P P4 1 0.21112400 0.75000000 0.50079100 1.0
P P5 1 0.78887600 0.25000000 0.49920900 1.0
P P6 1 0.66711200 0.75000000 0.38272000 1.0
P P7 1 0.33288800 0.25000000 0.61728000 1.0
S S8 1 0.11408400 0.45988700 0.24910500 1.0
S S9 1 0.88591600 0.95988700 0.75089500 1.0
S S10 1 0.88591600 0.54011300 0.75089500 1.0
S S11 1 0.11408400 0.04011300 0.24910500 1.0
S S12 1 0.55547500 0.90615600 0.24499100 1.0
S S13 1 0.44452500 0.40615600 0.75500900 1.0
S S14 1 0.44452500 0.09384400 0.75500900 1.0
S S15 1 0.55547500 0.59384400 0.24499100 1.0
S S16 1 0.15462000 0.75000000 0.07287000 1.0
S S17 1 0.84538000 0.25000000 0.92713000 1.0
S S18 1 0.48154500 0.75000000 0.62147900 1.0
S S19 1 0.51845500 0.25000000 0.37852100 1.0
| [
[
1.7039139404942982,
1.9434986106345247,
9.68672269306
],
[
5.125960059868012,
5.36863238941636,
4.217736693060002
],
[
5.125960059868012,
5.36863238941636,
1.251249306940001
],
[
1.7039139404942982,
1.9434986106345251,
6.72023530694
],
[
1.415469... | [
[
6.921291,
0,
4.2380684345586917e-16
],
[
-0.09141699963768939,
7.312131000050885,
4.477738812008286e-16
],
[
0,
0,
10.937972
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.453645 | 2.214 | 0.021072 | 11 | 11 | [
"P",
"S"
] |
mp-1220260 | mp-1220260 | Nd3Sm(GaO3)4 | # generated using pymatgen
data_Nd3Sm(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79251600
_cell_length_b 5.46171400
_cell_length_c 5.61136273
_cell_angle_alpha 89.92557440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Sm(GaO3)4
_chemical_formula_sum 'Nd3 Sm1 Ga4 O12'
_cell_volume 238.82216699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.01329600 0.94772800 1
Nd Nd1 1 0.50000000 0.51320100 0.55135300 1
Nd Nd2 1 0.50000000 0.98616800 0.05294100 1
Sm Sm3 1 0.00000000 0.48547400 0.44425900 1
Ga Ga4 1 0.24901700 0.99969700 0.50007700 1
Ga Ga5 1 0.75071200 0.50026600 0.99915200 1
Ga Ga6 1 0.75098300 0.99969700 0.50007700 1
Ga Ga7 1 0.24928800 0.50026600 0.99915200 1
O O8 1 0.00000000 0.58773300 0.02761500 1
O O9 1 0.00000000 0.90544900 0.52333700 1
O O10 1 0.50000000 0.41237900 0.97651800 1
O O11 1 0.50000000 0.08699400 0.47815700 1
O O12 1 0.20201000 0.20900100 0.20820200 1
O O13 1 0.79976200 0.29446400 0.70452400 1
O O14 1 0.70373200 0.79344400 0.79401300 1
O O15 1 0.29613400 0.70778100 0.29308000 1
O O16 1 0.29626800 0.79344400 0.79401300 1
O O17 1 0.70386600 0.70778100 0.29308000 1
O O18 1 0.79799000 0.20900100 0.20820200 1
O O19 1 0.20023800 0.29446400 0.70452400 1
| # generated using pymatgen
data_Nd3Sm(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46171400
_cell_length_b 7.79251600
_cell_length_c 5.61136273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07442560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Sm(GaO3)4
_chemical_formula_sum 'Nd3 Sm1 Ga4 O12'
_cell_volume 238.82216681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.98670400 0.00000000 0.94772800 1.0
Nd Nd1 1 0.48679900 0.50000000 0.55135300 1.0
Nd Nd2 1 0.01383200 0.50000000 0.05294100 1.0
Sm Sm3 1 0.51452600 0.00000000 0.44425900 1.0
Ga Ga4 1 0.00030300 0.75098300 0.50007700 1.0
Ga Ga5 1 0.49973400 0.24928800 0.99915200 1.0
Ga Ga6 1 0.00030300 0.24901700 0.50007700 1.0
Ga Ga7 1 0.49973400 0.75071200 0.99915200 1.0
O O8 1 0.41226700 0.00000000 0.02761500 1.0
O O9 1 0.09455100 0.00000000 0.52333700 1.0
O O10 1 0.58762100 0.50000000 0.97651800 1.0
O O11 1 0.91300600 0.50000000 0.47815700 1.0
O O12 1 0.79099900 0.79799000 0.20820200 1.0
O O13 1 0.70553600 0.20023800 0.70452400 1.0
O O14 1 0.20655600 0.29626800 0.79401300 1.0
O O15 1 0.29221900 0.70386600 0.29308000 1.0
O O16 1 0.20655600 0.70373200 0.79401300 1.0
O O17 1 0.29221900 0.29613400 0.29308000 1.0
O O18 1 0.79099900 0.20201000 0.20820200 1.0
O O19 1 0.70553600 0.79976200 0.70452400 1.0
| [
[
0.07952693846606526,
5.318041090735387,
3.300830028963296e-16
],
[
2.806975898373962,
3.0938390651117498,
3.896258
],
[
5.3865534588859205,
0.2970709036607784,
3.896258
],
[
2.654758346160465,
2.492896291899166,
3.150047847713721e-16
],
[
5.46370... | [
[
5.461714,
0,
3.344335283979143e-16
],
[
0.007288999715176998,
5.6113579958969115,
3.4359687030746265e-16
],
[
0,
0,
7.792516
]
] | [
60,
60,
60,
62,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.060265 | 3.4827 | 0.035764 | 6 | 6 | [
"Ga",
"Nd",
"O",
"Sm"
] |
mp-757074 | mp-757074 | BaCa2I6 | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03783585
_cell_length_b 8.03783585
_cell_length_c 7.64080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999881
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2I6
_chemical_formula_sum 'Ba1 Ca2 I6'
_cell_volume 427.51193786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.33333300 0.66666700 0.50000000 1
Ca Ca2 1 0.66666700 0.33333300 0.50000000 1
I I3 1 0.00000000 0.64657400 0.73254700 1
I I4 1 0.00000000 0.35342600 0.26745300 1
I I5 1 0.35342600 0.35342600 0.73254700 1
I I6 1 0.64657400 0.64657400 0.26745300 1
I I7 1 0.35342600 0.00000000 0.26745300 1
I I8 1 0.64657400 0.00000000 0.73254700 1
| # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03783585
_cell_length_b 8.03783585
_cell_length_c 7.64080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2I6
_chemical_formula_sum 'Ba1 Ca2 I6'
_cell_volume 427.51193219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.33333333 0.66666667 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.50000000 1.0
I I3 1 0.00000000 0.64657400 0.73254700 1.0
I I4 1 0.00000000 0.35342600 0.26745300 1.0
I I5 1 0.35342600 0.35342600 0.73254700 1.0
I I6 1 0.64657400 0.64657400 0.26745300 1.0
I I7 1 0.35342600 0.00000000 0.26745300 1.0
I I8 1 0.64657400 0.00000000 0.73254700 1.0
| [
[
0,
0,
0
],
[
3.8204045000000018,
4.6406467473465804,
-9.63835358199001e-8
],
[
3.820404500000001,
2.320323373673291,
4.018917876808231
],
[
2.043557289477004,
6.960970121019869,
1.178137607302597
],
[
5.597251710523003,
6.960970121019869,
... | [
[
7.640809,
0,
4.678646142373144e-16
],
[
2.6650552319502413e-15,
6.96097012101987,
-4.018918069575304
],
[
0,
0,
8.03783585
]
] | [
56,
20,
20,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.917307 | 4.0225 | 0.029203 | 162 | 162 | [
"Ba",
"Ca",
"I"
] |
mp-1220950 | mp-1220950 | NaPr2Cl6 | # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99772610
_cell_length_b 7.99772610
_cell_length_c 3.95665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2Cl6
_chemical_formula_sum 'Na1 Pr2 Cl6'
_cell_volume 219.17553956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Pr Pr1 1 0.66666700 0.33333300 0.74906500 1
Pr Pr2 1 0.33333300 0.66666700 0.25093500 1
Cl Cl3 1 0.07979000 0.69735400 0.74950000 1
Cl Cl4 1 0.30264600 0.38243600 0.74950000 1
Cl Cl5 1 0.61756400 0.92021000 0.74950000 1
Cl Cl6 1 0.92021000 0.30264600 0.25050000 1
Cl Cl7 1 0.69735400 0.61756400 0.25050000 1
Cl Cl8 1 0.38243600 0.07979000 0.25050000 1
| # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99772610
_cell_length_b 7.99772610
_cell_length_c 3.95665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2Cl6
_chemical_formula_sum 'Na1 Pr2 Cl6'
_cell_volume 219.17554151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.74906500 1.0
Pr Pr2 1 0.33333333 0.66666667 0.25093500 1.0
Cl Cl3 1 0.07979000 0.69735400 0.74950000 1.0
Cl Cl4 1 0.30264600 0.38243600 0.74950000 1.0
Cl Cl5 1 0.61756400 0.92021000 0.74950000 1.0
Cl Cl6 1 0.92021000 0.30264600 0.25050000 1.0
Cl Cl7 1 0.69735400 0.61756400 0.25050000 1.0
Cl Cl8 1 0.38243600 0.07979000 0.25050000 1.0
| [
[
1.9783285,
0,
1.2113768325934923e-16
],
[
0.9928637242950005,
2.3087446397583937,
3.998863082236158
],
[
2.9637932757050014,
4.6174892795167874,
6.447231445004905e-8
],
[
0.9911425785000022,
6.373589714856216,
1.2593140429720013
],
[
0.9911425785... | [
[
3.956657,
0,
2.4227536651869846e-16
],
[
2.651756238478309e-15,
6.926233919275182,
-3.9988629532915296
],
[
0,
0,
7.9977261
]
] | [
11,
59,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.456667 | 0 | 0.055187 | 147 | 147 | [
"Cl",
"Na",
"Pr"
] |
mp-5639 | mp-5639 | Mg2SiO4 | # generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76531029
_cell_length_b 5.76531029
_cell_length_c 5.76531029
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiO4
_chemical_formula_sum 'Mg4 Si2 O8'
_cell_volume 135.50429463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.62500000 0.12500000 1
Mg Mg1 1 0.62500000 0.12500000 0.62500000 1
Mg Mg2 1 0.12500000 0.62500000 0.62500000 1
Mg Mg3 1 0.62500000 0.62500000 0.62500000 1
Si Si4 1 0.25000000 0.25000000 0.25000000 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.88093500 0.88093500 0.35719400 1
O O7 1 0.88093500 0.35719400 0.88093500 1
O O8 1 0.35719400 0.88093500 0.88093500 1
O O9 1 0.88093500 0.88093500 0.88093500 1
O O10 1 0.36906500 0.36906500 0.89280600 1
O O11 1 0.36906500 0.89280600 0.36906500 1
O O12 1 0.89280600 0.36906500 0.36906500 1
O O13 1 0.36906500 0.36906500 0.36906500 1
| # generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15338000
_cell_length_b 8.15338000
_cell_length_c 8.15338000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiO4
_chemical_formula_sum 'Mg16 Si8 O32'
_cell_volume 542.01717919
_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
Mg Mg0 1 0.12500000 0.87500000 0.87500000 1.0
Mg Mg1 1 0.37500000 0.37500000 0.12500000 1.0
Mg Mg2 1 0.37500000 0.62500000 0.87500000 1.0
Mg Mg3 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg4 1 0.12500000 0.37500000 0.37500000 1.0
Mg Mg5 1 0.37500000 0.87500000 0.62500000 1.0
Mg Mg6 1 0.37500000 0.12500000 0.37500000 1.0
Mg Mg7 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg8 1 0.62500000 0.87500000 0.37500000 1.0
Mg Mg9 1 0.87500000 0.37500000 0.62500000 1.0
Mg Mg10 1 0.87500000 0.62500000 0.37500000 1.0
Mg Mg11 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg12 1 0.62500000 0.37500000 0.87500000 1.0
Mg Mg13 1 0.87500000 0.87500000 0.12500000 1.0
Mg Mg14 1 0.87500000 0.12500000 0.87500000 1.0
Mg Mg15 1 0.62500000 0.62500000 0.12500000 1.0
Si Si16 1 0.25000000 0.25000000 0.75000000 1.0
Si Si17 1 0.50000000 0.00000000 0.00000000 1.0
Si Si18 1 0.25000000 0.75000000 0.25000000 1.0
Si Si19 1 0.50000000 0.50000000 0.50000000 1.0
Si Si20 1 0.75000000 0.25000000 0.25000000 1.0
Si Si21 1 0.00000000 0.00000000 0.50000000 1.0
Si Si22 1 0.75000000 0.75000000 0.75000000 1.0
Si Si23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.38093533 0.11906467 0.11906467 1.0
O O25 1 0.11906467 0.11906467 0.38093533 1.0
O O26 1 0.11906467 0.38093533 0.11906467 1.0
O O27 1 0.38093533 0.38093533 0.38093533 1.0
O O28 1 0.36906467 0.63093533 0.13093533 1.0
O O29 1 0.13093533 0.13093533 0.86906467 1.0
O O30 1 0.13093533 0.86906467 0.13093533 1.0
O O31 1 0.36906467 0.36906467 0.86906467 1.0
O O32 1 0.38093533 0.61906467 0.61906467 1.0
O O33 1 0.11906467 0.61906467 0.88093533 1.0
O O34 1 0.11906467 0.88093533 0.61906467 1.0
O O35 1 0.38093533 0.88093533 0.88093533 1.0
O O36 1 0.36906467 0.13093533 0.63093533 1.0
O O37 1 0.13093533 0.63093533 0.36906467 1.0
O O38 1 0.13093533 0.36906467 0.63093533 1.0
O O39 1 0.36906467 0.86906467 0.36906467 1.0
O O40 1 0.88093533 0.11906467 0.61906467 1.0
O O41 1 0.61906467 0.11906467 0.88093533 1.0
O O42 1 0.61906467 0.38093533 0.61906467 1.0
O O43 1 0.88093533 0.38093533 0.88093533 1.0
O O44 1 0.86906467 0.63093533 0.63093533 1.0
O O45 1 0.63093533 0.13093533 0.36906467 1.0
O O46 1 0.63093533 0.86906467 0.63093533 1.0
O O47 1 0.86906467 0.36906467 0.36906467 1.0
O O48 1 0.88093533 0.61906467 0.11906467 1.0
O O49 1 0.61906467 0.61906467 0.38093533 1.0
O O50 1 0.61906467 0.88093533 0.11906467 1.0
O O51 1 0.88093533 0.88093533 0.38093533 1.0
O O52 1 0.86906467 0.13093533 0.13093533 1.0
O O53 1 0.63093533 0.63093533 0.86906467 1.0
O O54 1 0.63093533 0.36906467 0.13093533 1.0
O O55 1 0.86906467 0.86906467 0.86906467 1.0
| [
[
3.3286034478932187,
4.118936622300883,
5.765310289999999
],
[
2.4964525859199145,
1.7652585524146656,
4.3239827175
],
[
2.4964525859199145,
1.7652585524146656,
7.2066378625
],
[
4.992905171839829,
1.7652585524146656,
5.7653102899999995
],
[
4.992... | [
[
4.992905171839829,
0,
2.8826551449999993
],
[
1.6643017239466087,
4.707356139772437,
2.8826551449999993
],
[
0,
0,
5.7653102899999995
]
] | [
12,
12,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.150046 | 4.7454 | 0.071706 | 227 | 227 | [
"Mg",
"Si",
"O"
] |
mp-561418 | mp-561418 | Zr3O | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98066041
_cell_length_b 10.98066041
_cell_length_c 10.98066086
_cell_angle_alpha 29.91017410
_cell_angle_beta 29.91017410
_cell_angle_gamma 29.91017457
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3O
_chemical_formula_sum 'Zr12 O4'
_cell_volume 291.56247082
_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 0.83895200 0.50000000 0.16104800 1
Zr Zr1 1 0.50000000 0.16104800 0.83895200 1
Zr Zr2 1 0.07719500 0.41507200 0.75683700 1
Zr Zr3 1 0.34108000 0.00000000 0.65892000 1
Zr Zr4 1 0.65892000 0.34108000 0.00000000 1
Zr Zr5 1 0.92280500 0.24316300 0.58492800 1
Zr Zr6 1 0.00000000 0.65892000 0.34108000 1
Zr Zr7 1 0.58492800 0.92280500 0.24316300 1
Zr Zr8 1 0.41507200 0.75683700 0.07719500 1
Zr Zr9 1 0.16104800 0.83895200 0.50000000 1
Zr Zr10 1 0.24316300 0.58492800 0.92280500 1
Zr Zr11 1 0.75683700 0.07719500 0.41507200 1
O O12 1 0.29152800 0.29152800 0.29152800 1
O O13 1 0.12519800 0.12519800 0.12519800 1
O O14 1 0.70847200 0.70847200 0.70847200 1
O O15 1 0.87480200 0.87480200 0.87480200 1
| # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66737801
_cell_length_b 5.66737801
_cell_length_c 31.44545494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3O
_chemical_formula_sum 'Zr36 O12'
_cell_volume 874.68741093
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00561867 0.67228533 0.83333333 1.0
Zr Zr1 1 0.66666667 0.99438133 0.83333333 1.0
Zr Zr2 1 0.32749367 0.99286433 0.74970133 1.0
Zr Zr3 1 0.34108000 0.34108000 0.00000000 1.0
Zr Zr4 1 0.65892000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00583967 0.33203733 0.91696533 1.0
Zr Zr6 1 0.00000000 0.65892000 0.00000000 1.0
Zr Zr7 1 0.66796267 0.67380233 0.91696533 1.0
Zr Zr8 1 0.66537067 0.67250633 0.74970133 1.0
Zr Zr9 1 0.32771467 0.33333333 0.83333333 1.0
Zr Zr10 1 0.32619767 0.99416033 0.91696533 1.0
Zr Zr11 1 0.00713567 0.33462933 0.74970133 1.0
Zr Zr12 1 0.67228533 0.00561867 0.16666667 1.0
Zr Zr13 1 0.33333333 0.32771467 0.16666667 1.0
Zr Zr14 1 0.99416033 0.32619767 0.08303467 1.0
Zr Zr15 1 0.00774667 0.67441333 0.33333333 1.0
Zr Zr16 1 0.32558667 0.33333333 0.33333333 1.0
Zr Zr17 1 0.67250633 0.66537067 0.25029867 1.0
Zr Zr18 1 0.66666667 0.99225333 0.33333333 1.0
Zr Zr19 1 0.33462933 0.00713567 0.25029867 1.0
Zr Zr20 1 0.33203733 0.00583967 0.08303467 1.0
Zr Zr21 1 0.99438133 0.66666667 0.16666667 1.0
Zr Zr22 1 0.99286433 0.32749367 0.25029867 1.0
Zr Zr23 1 0.67380233 0.66796267 0.08303467 1.0
Zr Zr24 1 0.33895200 0.33895200 0.50000000 1.0
Zr Zr25 1 0.00000000 0.66104800 0.50000000 1.0
Zr Zr26 1 0.66082700 0.65953100 0.41636800 1.0
Zr Zr27 1 0.67441333 0.00774667 0.66666667 1.0
Zr Zr28 1 0.99225333 0.66666667 0.66666667 1.0
Zr Zr29 1 0.33917300 0.99870400 0.58363200 1.0
Zr Zr30 1 0.33333333 0.32558667 0.66666667 1.0
Zr Zr31 1 0.00129600 0.34046900 0.58363200 1.0
Zr Zr32 1 0.99870400 0.33917300 0.41636800 1.0
Zr Zr33 1 0.66104800 1.00000000 0.50000000 1.0
Zr Zr34 1 0.65953100 0.66082700 0.58363200 1.0
Zr Zr35 1 0.34046900 0.00129600 0.41636800 1.0
O O36 1 0.33333333 0.66666667 0.95819467 1.0
O O37 1 0.33333333 0.66666667 0.79186467 1.0
O O38 1 0.00000000 0.00000000 0.70847200 1.0
O O39 1 0.00000000 0.00000000 0.87480200 1.0
O O40 1 0.00000000 0.00000000 0.29152800 1.0
O O41 1 0.00000000 0.00000000 0.12519800 1.0
O O42 1 0.66666667 0.33333333 0.04180533 1.0
O O43 1 0.66666667 0.33333333 0.20813533 1.0
O O44 1 0.66666667 0.33333333 0.62486133 1.0
O O45 1 0.66666667 0.33333333 0.45853133 1.0
O O46 1 0.33333333 0.66666667 0.37513867 1.0
O O47 1 0.33333333 0.66666667 0.54146867 1.0
| [
[
4.870641532715568,
4.068396104345071,
7.448593491630287
],
[
2.152994210283386,
2.4246894365500484,
6.457135722769703
],
[
2.468950344566792,
0.3743478021089622,
8.965291628938271
],
[
0.8671547001151659,
1.654026146036981,
0.49884115715937416
],
[
... | [
[
5.4754148235464255,
0,
1.4625341771999956
],
[
2.5423792075617624,
4.849378873100097,
1.4625341771999947
],
[
0,
0,
10.98066086
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.545261 | 0 | 0 | 155 | 155 | [
"O",
"Zr"
] |
mp-16056 | mp-16056 | Ho2Cu(GeO3)4 | # generated using pymatgen
data_Ho2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99271300
_cell_length_b 7.25955080
_cell_length_c 7.98450525
_cell_angle_alpha 113.60353486
_cell_angle_beta 86.94265442
_cell_angle_gamma 103.14578267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Cu(GeO3)4
_chemical_formula_sum 'Ho2 Cu1 Ge4 O12'
_cell_volume 258.00544329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95419300 0.76961300 0.54882100 1
Ho Ho1 1 0.04580700 0.23038700 0.45117900 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.46034500 0.83243400 0.22549500 1
Ge Ge4 1 0.53965500 0.16756600 0.77450500 1
Ge Ge5 1 0.41770200 0.61635100 0.79538900 1
Ge Ge6 1 0.58229800 0.38364900 0.20461100 1
O O7 1 0.22484700 0.93331700 0.38918200 1
O O8 1 0.77515300 0.06668300 0.61081800 1
O O9 1 0.20572000 0.57518600 0.61083400 1
O O10 1 0.79428000 0.42481400 0.38916600 1
O O11 1 0.58444700 0.65798100 0.29458800 1
O O12 1 0.41555300 0.34201900 0.70541200 1
O O13 1 0.26804200 0.68773800 0.01226600 1
O O14 1 0.25718200 0.22327200 0.19428700 1
O O15 1 0.74281800 0.77672800 0.80571300 1
O O16 1 0.24768700 0.99194100 0.79626800 1
O O17 1 0.75231300 0.00805900 0.20373200 1
O O18 1 0.73195800 0.31226200 0.98773400 1
| # generated using pymatgen
data_Ho2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99271300
_cell_length_b 7.25955080
_cell_length_c 7.98450525
_cell_angle_alpha 113.60353486
_cell_angle_beta 86.94265442
_cell_angle_gamma 103.14578267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Cu(GeO3)4
_chemical_formula_sum 'Ho2 Cu1 Ge4 O12'
_cell_volume 258.00544314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95419300 0.76961300 0.54882100 1.0
Ho Ho1 1 0.04580700 0.23038700 0.45117900 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.46034500 0.83243400 0.22549500 1.0
Ge Ge4 1 0.53965500 0.16756600 0.77450500 1.0
Ge Ge5 1 0.41770200 0.61635100 0.79538900 1.0
Ge Ge6 1 0.58229800 0.38364900 0.20461100 1.0
O O7 1 0.22484700 0.93331700 0.38918200 1.0
O O8 1 0.77515300 0.06668300 0.61081800 1.0
O O9 1 0.20572000 0.57518600 0.61083400 1.0
O O10 1 0.79428000 0.42481400 0.38916600 1.0
O O11 1 0.58444700 0.65798100 0.29458800 1.0
O O12 1 0.41555300 0.34201900 0.70541200 1.0
O O13 1 0.26804200 0.68773800 0.01226600 1.0
O O14 1 0.25718200 0.22327200 0.19428700 1.0
O O15 1 0.74281800 0.77672800 0.80571300 1.0
O O16 1 0.24768700 0.99194100 0.79626800 1.0
O O17 1 0.75231300 0.00805900 0.20373200 1.0
O O18 1 0.73195800 0.31226200 0.98773400 1.0
| [
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1.3813597275282072,
4.988101047929774,
5.851722758119988
],
[
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5.30583552594234
],
[
0,
0,
0
],
[
3.937605922723808,
5.395263473632038,
8.74743279262901
],
[
2.546135549241541,
1.086047325340659,
2.41... | [
[
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0,
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[
1.4981348343643062,
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2.9067645523786005
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[
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8,
8,
8,
8,
8,
8,
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8,
8,
8
] | [
1,
1,
1
] | -2.526416 | 0.7154 | 0.005343 | 2 | 2 | [
"Cu",
"Ge",
"Ho",
"O"
] |
mp-1094662 | mp-1094662 | MgGa5 | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62947864
_cell_length_b 5.62947864
_cell_length_c 7.03732052
_cell_angle_alpha 75.80418640
_cell_angle_beta 75.80418640
_cell_angle_gamma 32.40217334
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa5
_chemical_formula_sum 'Mg1 Ga5'
_cell_volume 115.54449349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61138000 0.61138000 0.27621700 1
Ga Ga1 1 0.99892700 0.99892700 0.99699900 1
Ga Ga2 1 0.33176900 0.33176900 0.33428300 1
Ga Ga3 1 0.94220100 0.94220100 0.61481200 1
Ga Ga4 1 0.66810200 0.66810200 0.67071900 1
Ga Ga5 1 0.28095400 0.28095400 0.94030300 1
| # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81184601
_cell_length_b 3.14135400
_cell_length_c 7.03732052
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.79598592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa5
_chemical_formula_sum 'Mg2 Ga10'
_cell_volume 231.08898716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61138000 0.00000000 0.72378300 1.0
Mg Mg1 1 0.11138000 0.50000000 0.72378300 1.0
Ga Ga2 1 0.99892700 0.00000000 0.00300100 1.0
Ga Ga3 1 0.83176900 0.50000000 0.66571700 1.0
Ga Ga4 1 0.94220100 0.00000000 0.38518800 1.0
Ga Ga5 1 0.66810200 0.00000000 0.32928100 1.0
Ga Ga6 1 0.78095400 0.50000000 0.05969700 1.0
Ga Ga7 1 0.49892700 0.50000000 0.00300100 1.0
Ga Ga8 1 0.33176900 0.00000000 0.66571700 1.0
Ga Ga9 1 0.44220100 0.50000000 0.38518800 1.0
Ga Ga10 1 0.16810200 0.50000000 0.32928100 1.0
Ga Ga11 1 0.28095400 0.00000000 0.05969700 1.0
| [
[
-7.225628155013666e-16,
4.062376625118204,
0.8708058277108761
],
[
-3.5064806175973376e-16,
0.01121643281033347,
7.01323885239175
],
[
1.5706770010504676,
1.7585756832387949,
1.8879526799400719
],
[
-4.469754648201431e-16,
0.6041925442725726,
4.167039830... | [
[
3.141354002100936,
0,
1.9235245618308195e-16
],
[
-1.570677001050469,
5.226669529512381,
-1.3805539271807472
],
[
0,
0,
7.03732052
]
] | [
12,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.02757 | 0 | 0.044939 | 8 | 8 | [
"Ga",
"Mg"
] |
mp-1185244 | mp-1185244 | LiY2Ga | # generated using pymatgen
data_LiY2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10848304
_cell_length_b 5.10848304
_cell_length_c 5.10848304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Ga
_chemical_formula_sum 'Li1 Y2 Ga1'
_cell_volume 94.26725700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiY2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22448600
_cell_length_b 7.22448600
_cell_length_c 7.22448600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Ga
_chemical_formula_sum 'Li4 Y8 Ga4'
_cell_volume 377.06902772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.75000000 0.25000000 0.75000000 1.0
Y Y5 1 0.75000000 0.25000000 0.25000000 1.0
Y Y6 1 0.75000000 0.75000000 0.25000000 1.0
Y Y7 1 0.75000000 0.75000000 0.75000000 1.0
Y Y8 1 0.25000000 0.25000000 0.25000000 1.0
Y Y9 1 0.25000000 0.25000000 0.75000000 1.0
Y Y10 1 0.25000000 0.75000000 0.75000000 1.0
Y Y11 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.424076087441956,
3.1282942019154567,
7.662724559999999
],
[
1.474692029147319,
1.042764733971819,
2.5542415199999997
],
[
2.949384058294638,
2.085529467943638,
5.1084830399999985
]
] | [
[
4.424076087441957,
0,
2.5542415199999997
],
[
1.474692029147318,
4.171058935887276,
2.55424152
],
[
0,
0,
5.108483039999999
]
] | [
3,
39,
39,
31
] | [
1,
1,
1
] | -0.347484 | 0 | 0.011115 | 225 | 225 | [
"Ga",
"Li",
"Y"
] |
mp-864715 | mp-864715 | HfInCo2 | # generated using pymatgen
data_HfInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39381163
_cell_length_b 4.39381163
_cell_length_c 4.39381163
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInCo2
_chemical_formula_sum 'Hf1 In1 Co2'
_cell_volume 59.98039270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_HfInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21378800
_cell_length_b 6.21378800
_cell_length_c 6.21378800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInCo2
_chemical_formula_sum 'Hf4 In4 Co8'
_cell_volume 239.92157054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.5367683273490087,
1.7937660865677398,
4.39381163
],
[
3.8051524910235126,
2.690649129851609,
6.590717445000001
],
[
1.2683841636745041,
0.8968830432838693,
2.196905815
]
] | [
[
3.8051524910235126,
0,
2.1969058150000005
],
[
1.2683841636745044,
3.587532173135479,
2.1969058150000005
],
[
0,
0,
4.39381163
]
] | [
72,
49,
27,
27
] | [
1,
1,
1
] | -0.288322 | 0 | 0 | 225 | 225 | [
"Hf",
"In",
"Co"
] |
mp-510625 | mp-510625 | CrCuO2 | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05812444
_cell_length_b 3.05812444
_cell_length_c 11.56003070
_cell_angle_alpha 97.60086600
_cell_angle_beta 97.60086600
_cell_angle_gamma 60.00003380
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO2
_chemical_formula_sum 'Cr2 Cu2 O4'
_cell_volume 92.52828756
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.75000000 1
Cr Cr1 1 0.75000000 0.75000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.44595600 0.44595600 0.33786700 1
O O5 1 0.94595600 0.94595600 0.83786700 1
O O6 1 0.05404400 0.05404400 0.16213300 1
O O7 1 0.55404400 0.55404400 0.66213300 1
| # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05812522
_cell_length_b 3.05812522
_cell_length_c 17.13660150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuO2
_chemical_formula_sum 'Cr3 Cu3 O6'
_cell_volume 138.79245517
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr1 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr2 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.89191133 1.0
O O7 1 0.33333333 0.66666667 0.77475533 1.0
O O8 1 0.66666667 0.33333333 0.22524467 1.0
O O9 1 0.00000000 0.00000000 0.10808867 1.0
O O10 1 0.33333333 0.66666667 0.55857800 1.0
O O11 1 0.66666667 0.33333333 0.44142200 1.0
| [
[
1.1299726948774909,
0.6601356188400864,
3.0922588327436062
],
[
3.3899180846324724,
1.9804068565202595,
9.27677649823082
],
[
2.2599453897549817,
1.3202712376801728,
6.1845176654872125
],
[
0,
0,
0
],
[
2.0156724124671452,
1.1775657601417986,... | [
[
3.031254355426281,
0,
0.40450231548721266
],
[
1.4886364240836825,
2.640542475360346,
0.40450231548721266
],
[
0,
0,
11.5600307
]
] | [
24,
24,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.78482 | 1.6569 | 0 | 166 | 166 | [
"Cr",
"Cu",
"O"
] |
mp-977446 | mp-977446 | NdVGe3 | # generated using pymatgen
data_NdVGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26380230
_cell_length_b 6.26380230
_cell_length_c 5.62582800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000314
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdVGe3
_chemical_formula_sum 'Nd2 V2 Ge6'
_cell_volume 191.15829652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.50000000 1
Ge Ge4 1 0.19436700 0.38873300 0.25000000 1
Ge Ge5 1 0.19436700 0.80563300 0.25000000 1
Ge Ge6 1 0.61126700 0.80563300 0.25000000 1
Ge Ge7 1 0.38873300 0.19436700 0.75000000 1
Ge Ge8 1 0.80563300 0.19436700 0.75000000 1
Ge Ge9 1 0.80563300 0.61126700 0.75000000 1
| # generated using pymatgen
data_NdVGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26380230
_cell_length_b 6.26380230
_cell_length_c 5.62582800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdVGe3
_chemical_formula_sum 'Nd2 V2 Ge6'
_cell_volume 191.15830272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.19436650 0.38873300 0.25000000 1.0
Ge Ge5 1 0.19436650 0.80563350 0.25000000 1.0
Ge Ge6 1 0.61126700 0.80563350 0.25000000 1.0
Ge Ge7 1 0.38873300 0.19436650 0.75000000 1.0
Ge Ge8 1 0.80563350 0.19436650 0.75000000 1.0
Ge Ge9 1 0.80563350 0.61126700 0.75000000 1.0
| [
[
4.2193710000000015,
1.8082039148149165,
3.131901249095614
],
[
1.4064570000000007,
3.6164078296298325,
1.9819122544095058e-7
],
[
0,
0,
0
],
[
2.812914,
0,
1.722413063188389e-16
],
[
4.219371000000002,
4.3702462335122565,
-1.3056924818320... | [
[
5.625828,
0,
3.444826126376778e-16
],
[
2.076849872861268e-15,
5.424611744444749,
-3.131900852713162
],
[
0,
0,
6.2638023
]
] | [
60,
60,
23,
23,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.502325 | 0 | 0.017606 | 194 | 194 | [
"Ge",
"Nd",
"V"
] |
mp-569197 | mp-569197 | GdNiSb | # generated using pymatgen
data_GdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52349926
_cell_length_b 4.52349926
_cell_length_c 4.52349926
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiSb
_chemical_formula_sum 'Gd1 Ni1 Sb1'
_cell_volume 65.44983747
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_GdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39719400
_cell_length_b 6.39719400
_cell_length_c 6.39719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiSb
_chemical_formula_sum 'Gd4 Ni4 Sb4'
_cell_volume 261.79935022
_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
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.6116435154400737,
1.846710839809549,
4.523499260000001
],
[
1.3058217577200366,
0.9233554199047752,
2.261749630000001
],
[
0,
0,
0
]
] | [
[
3.9174652731601096,
0,
2.2617496300000006
],
[
1.3058217577200366,
3.693421679619099,
2.2617496300000006
],
[
0,
0,
4.52349926
]
] | [
64,
28,
51
] | [
1,
1,
1
] | -0.952044 | 0 | 0 | 216 | 216 | [
"Gd",
"Ni",
"Sb"
] |
mp-1101682 | mp-1101682 | Na5SbO5 | # generated using pymatgen
data_Na5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89821459
_cell_length_b 5.89821459
_cell_length_c 6.48939595
_cell_angle_alpha 72.75778761
_cell_angle_beta 72.75778761
_cell_angle_gamma 44.53218555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5SbO5
_chemical_formula_sum 'Na5 Sb1 O5'
_cell_volume 149.98612236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32149100 0.32149100 0.86019500 1
Na Na1 1 0.30196700 0.30196700 0.32374000 1
Na Na2 1 0.69803300 0.69803300 0.67626000 1
Na Na3 1 0.67850900 0.67850900 0.13980500 1
Na Na4 1 0.00000000 0.00000000 0.50000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.86814700 0.86814700 0.84404600 1
O O7 1 0.85640500 0.85640500 0.29244200 1
O O8 1 0.14359500 0.14359500 0.70755800 1
O O9 1 0.13185300 0.13185300 0.15595400 1
O O10 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Na5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91681801
_cell_length_b 4.46976800
_cell_length_c 6.48939595
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.68075613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5SbO5
_chemical_formula_sum 'Na10 Sb2 O10'
_cell_volume 299.97224494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17850900 0.50000000 0.86019500 1.0
Na Na1 1 0.19803300 0.50000000 0.32374000 1.0
Na Na2 1 0.30196700 0.00000000 0.67626000 1.0
Na Na3 1 0.32149100 0.00000000 0.13980500 1.0
Na Na4 1 0.00000000 0.00000000 0.50000000 1.0
Na Na5 1 0.67850900 0.00000000 0.86019500 1.0
Na Na6 1 0.69803300 0.00000000 0.32374000 1.0
Na Na7 1 0.80196700 0.50000000 0.67626000 1.0
Na Na8 1 0.82149100 0.50000000 0.13980500 1.0
Na Na9 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.13185300 0.00000000 0.84404600 1.0
O O13 1 0.14359500 0.00000000 0.29244200 1.0
O O14 1 0.35640500 0.50000000 0.70755800 1.0
O O15 1 0.36814700 0.50000000 0.15595400 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.63185300 0.50000000 0.84404600 1.0
O O18 1 0.64359500 0.50000000 0.29244200 1.0
O O19 1 0.85640500 0.00000000 0.70755800 1.0
O O20 1 0.86814700 0.00000000 0.15595400 1.0
O O21 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.2348840012450593,
1.8460860253919633,
4.957971306402825
],
[
2.2348840012450584,
2.047997321515704,
1.40843477561681
],
[
2.2042275000455374e-16,
3.122851278252272,
3.3326609687705147
],
[
2.645163797367048e-16,
3.324762574376012,
-0.2168755620154988
... | [
[
4.469768002490117,
0,
2.73694353859039e-16
],
[
-2.234884001245057,
5.170848599767977,
-1.748300205612675
],
[
0,
0,
6.48939595
]
] | [
11,
11,
11,
11,
11,
51,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.849701 | 1.6413 | 0.001318 | 12 | 12 | [
"Na",
"O",
"Sb"
] |
mp-1218371 | mp-1218371 | Sr4SeS3 | # generated using pymatgen
data_Sr4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50802635
_cell_length_b 7.50802635
_cell_length_c 7.51131456
_cell_angle_alpha 80.38520671
_cell_angle_beta 80.38520671
_cell_angle_gamma 33.55090916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4SeS3
_chemical_formula_sum 'Sr4 Se1 S3'
_cell_volume 230.42449393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62604800 0.62604800 0.11950900 1
Sr Sr1 1 0.37395200 0.37395200 0.88049100 1
Sr Sr2 1 0.12835600 0.12835600 0.62906800 1
Sr Sr3 1 0.87164400 0.87164400 0.37093200 1
Se Se4 1 0.50000000 0.50000000 0.50000000 1
S S5 1 0.24946700 0.24946700 0.24950900 1
S S6 1 0.00000000 0.00000000 0.00000000 1
S S7 1 0.75053300 0.75053300 0.75049100 1
| # generated using pymatgen
data_Sr4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37701801
_cell_length_b 4.33395800
_cell_length_c 7.51131456
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.04649178
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4SeS3
_chemical_formula_sum 'Sr8 Se2 S6'
_cell_volume 460.84898840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62604800 0.00000000 0.88049100 1.0
Sr Sr1 1 0.87395200 0.50000000 0.11950900 1.0
Sr Sr2 1 0.62835600 0.50000000 0.37093200 1.0
Sr Sr3 1 0.87164400 0.00000000 0.62906800 1.0
Sr Sr4 1 0.12604800 0.50000000 0.88049100 1.0
Sr Sr5 1 0.37395200 0.00000000 0.11950900 1.0
Sr Sr6 1 0.12835600 0.00000000 0.37093200 1.0
Sr Sr7 1 0.37164400 0.50000000 0.62906800 1.0
Se Se8 1 0.00000000 0.50000000 0.50000000 1.0
Se Se9 1 0.50000000 0.00000000 0.50000000 1.0
S S10 1 0.74946700 0.50000000 0.75049100 1.0
S S11 1 0.00000000 0.00000000 0.00000000 1.0
S S12 1 0.75053300 0.00000000 0.24950900 1.0
S S13 1 0.24946700 0.00000000 0.75049100 1.0
S S14 1 0.50000000 0.50000000 0.00000000 1.0
S S15 1 0.25053300 0.50000000 0.24950900 1.0
| [
[
-1.6114969624880918e-15,
5.293877049359561,
-0.04021349103275991
],
[
2.166979000667466,
1.7844071279674238,
6.297512585433164
],
[
2.1669790006674643,
5.2612036895970204,
3.793032980235488
],
[
-3.7720577054725395e-16,
1.817080487729964,
2.4642661141649... | [
[
4.333958001334934,
0,
2.6537838969869436e-16
],
[
-2.1669790006674705,
7.078284177326986,
-1.254015465599596
],
[
0,
0,
7.51131456
]
] | [
38,
38,
38,
38,
34,
16,
16,
16
] | [
1,
1,
1
] | -2.364479 | 2.5425 | 0.006396 | 12 | 12 | [
"S",
"Se",
"Sr"
] |
mp-1212068 | mp-1212068 | HoZrF7 | # generated using pymatgen
data_HoZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70059500
_cell_length_b 6.11337753
_cell_length_c 8.28304982
_cell_angle_alpha 102.24204576
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZrF7
_chemical_formula_sum 'Ho2 Zr2 F14'
_cell_volume 282.09932464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69948500 0.65386400 0.68334200 1
Ho Ho1 1 0.19948500 0.34613600 0.31665800 1
Zr Zr2 1 0.70920100 0.81234200 0.22403200 1
Zr Zr3 1 0.20920100 0.18765800 0.77596800 1
F F4 1 0.88617800 0.44994100 0.47547900 1
F F5 1 0.38617800 0.55005900 0.52452100 1
F F6 1 0.42634300 0.91907700 0.76425200 1
F F7 1 0.92634300 0.08092300 0.23574800 1
F F8 1 0.93940600 0.96198800 0.76223800 1
F F9 1 0.43940600 0.03801200 0.23776200 1
F F10 1 0.99374500 0.45690100 0.78630500 1
F F11 1 0.49374500 0.54309900 0.21369500 1
F F12 1 0.70353300 0.75556100 0.97329700 1
F F13 1 0.20353300 0.24443900 0.02670300 1
F F14 1 0.71194200 0.85959600 0.47611800 1
F F15 1 0.21194200 0.14040400 0.52388200 1
F F16 1 0.50652600 0.38037400 0.78041700 1
F F17 1 0.00652600 0.61962600 0.21958300 1
| # generated using pymatgen
data_HoZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11337753
_cell_length_b 5.70059500
_cell_length_c 8.28304982
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24204576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZrF7
_chemical_formula_sum 'Ho2 Zr2 F14'
_cell_volume 282.09932461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34613600 0.69948500 0.31665800 1.0
Ho Ho1 1 0.65386400 0.19948500 0.68334200 1.0
Zr Zr2 1 0.18765800 0.70920100 0.77596800 1.0
Zr Zr3 1 0.81234200 0.20920100 0.22403200 1.0
F F4 1 0.55005900 0.88617800 0.52452100 1.0
F F5 1 0.44994100 0.38617800 0.47547900 1.0
F F6 1 0.08092300 0.42634300 0.23574800 1.0
F F7 1 0.91907700 0.92634300 0.76425200 1.0
F F8 1 0.03801200 0.93940600 0.23776200 1.0
F F9 1 0.96198800 0.43940600 0.76223800 1.0
F F10 1 0.54309900 0.99374500 0.21369500 1.0
F F11 1 0.45690100 0.49374500 0.78630500 1.0
F F12 1 0.24443900 0.70353300 0.02670300 1.0
F F13 1 0.75556100 0.20353300 0.97329700 1.0
F F14 1 0.14040400 0.71194200 0.52388200 1.0
F F15 1 0.85959600 0.21194200 0.47611800 1.0
F F16 1 0.61962600 0.50652600 0.21958300 1.0
F F17 1 0.38037400 0.00652600 0.78041700 1.0
| [
[
3.987480693575,
3.906420696892346,
4.812556622345316
],
[
1.1371831935749996,
2.067942009866775,
2.174200378730375
],
[
4.042867674595,
4.853225749934118,
0.8026351161636284
],
[
1.192570174595,
1.121136956825003,
6.184121884912062
],
[
5.0517418... | [
[
5.700595,
0,
3.490607709992703e-16
],
[
-3.658242082888937e-16,
5.974362706759121,
-1.2962928189243101
],
[
0,
0,
8.28304982
]
] | [
67,
67,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.23321 | 5.8572 | 0 | 4 | 4 | [
"F",
"Ho",
"Zr"
] |
mp-1018152 | mp-1018152 | LuAu2 | # generated using pymatgen
data_LuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20687355
_cell_length_b 5.20687355
_cell_length_c 5.20687355
_cell_angle_alpha 138.57877398
_cell_angle_beta 138.57877398
_cell_angle_gamma 60.01772572
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAu2
_chemical_formula_sum 'Lu1 Au2'
_cell_volume 61.15410441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66330300 0.66330300 0.00000000 1
Au Au2 1 0.33669700 0.33669700 0.00000000 1
| # generated using pymatgen
data_LuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68280200
_cell_length_b 3.68280200
_cell_length_c 9.01776400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAu2
_chemical_formula_sum 'Lu2 Au4'
_cell_volume 122.30820874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 0.83669700 1.0
Au Au3 1 0.00000000 0.00000000 0.66330300 1.0
Au Au4 1 0.00000000 0.00000000 0.33669700 1.0
Au Au5 1 0.50000000 0.50000000 0.16330300 1.0
| [
[
0,
0,
0
],
[
1.9583332940617322,
2.26149050529665,
-0.02719670214298537
],
[
0.994062962342554,
1.1479475724696953,
2.629238305333932
]
] | [
[
3.444813956896917,
0,
-1.3024159734524607
],
[
-0.4924177004926312,
3.4094380777663447,
-1.3024159733565939
],
[
0,
0,
5.20687355
]
] | [
71,
79,
79
] | [
1,
1,
1
] | -0.891509 | 0 | 0 | 139 | 139 | [
"Au",
"Lu"
] |
mp-29005 | mp-29005 | U(Cr3P2)2 | # generated using pymatgen
data_U(Cr3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03065762
_cell_length_b 7.03065762
_cell_length_c 3.33195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999647
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Cr3P2)2
_chemical_formula_sum 'U1 Cr6 P4'
_cell_volume 142.63367247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.80002000 0.60004000 0.50000000 1
Cr Cr2 1 0.07381800 0.53690900 0.00000000 1
Cr Cr3 1 0.46309100 0.92618200 0.00000000 1
Cr Cr4 1 0.80002000 0.19998000 0.50000000 1
Cr Cr5 1 0.46309100 0.53690900 0.00000000 1
Cr Cr6 1 0.39996000 0.19998000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.18790400 0.81209600 0.50000000 1
P P9 1 0.18790400 0.37580900 0.50000000 1
P P10 1 0.62419100 0.81209600 0.50000000 1
| # generated using pymatgen
data_U(Cr3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03065762
_cell_length_b 7.03065762
_cell_length_c 3.33195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Cr3P2)2
_chemical_formula_sum 'U1 Cr6 P4'
_cell_volume 142.63366720
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.80002000 0.60004000 0.50000000 1.0
Cr Cr2 1 0.07381800 0.53690900 0.00000000 1.0
Cr Cr3 1 0.46309100 0.92618200 0.00000000 1.0
Cr Cr4 1 0.80002000 0.19998000 0.50000000 1.0
Cr Cr5 1 0.46309100 0.53690900 0.00000000 1.0
Cr Cr6 1 0.39996000 0.19998000 0.50000000 1.0
P P7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.18790400 0.81209600 0.50000000 1.0
P P9 1 0.18790400 0.37580800 0.50000000 1.0
P P10 1 0.62419200 0.81209600 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6659790000000005,
1.217623889595677,
4.921671178710646
],
[
3.3319580000000024,
5.639270573624882,
-3.4743614292075285e-7
],
[
3.3319580000000015,
3.269093033998028,
1.368422390445912
],
[
1.6659790000000005,
1.217623889595677,... | [
[
3.331958,
0,
2.0402358497967084e-16
],
[
2.3311114665325006e-15,
6.0887283208104686,
-3.5153291851272885
],
[
0,
0,
7.03065762
]
] | [
92,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.53225 | 0 | 0.001151 | 187 | 187 | [
"U",
"Cr",
"P"
] |
mp-2604 | mp-2604 | MgTe2 | # generated using pymatgen
data_MgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10889700
_cell_length_b 7.10889700
_cell_length_c 7.10889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe2
_chemical_formula_sum 'Mg4 Te8'
_cell_volume 359.25818005
_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
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Mg Mg3 1 0.00000000 0.50000000 0.50000000 1
Te Te4 1 0.38668500 0.38668500 0.38668500 1
Te Te5 1 0.11331500 0.61331500 0.88668500 1
Te Te6 1 0.88668500 0.11331500 0.61331500 1
Te Te7 1 0.61331500 0.88668500 0.11331500 1
Te Te8 1 0.61331500 0.61331500 0.61331500 1
Te Te9 1 0.88668500 0.38668500 0.11331500 1
Te Te10 1 0.11331500 0.88668500 0.38668500 1
Te Te11 1 0.38668500 0.11331500 0.88668500 1
| # generated using pymatgen
data_MgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10889700
_cell_length_b 7.10889700
_cell_length_c 7.10889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe2
_chemical_formula_sum 'Mg4 Te8'
_cell_volume 359.25818005
_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 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.50000000 1.0
Te Te4 1 0.38668500 0.38668500 0.38668500 1.0
Te Te5 1 0.11331500 0.61331500 0.88668500 1.0
Te Te6 1 0.88668500 0.11331500 0.61331500 1.0
Te Te7 1 0.61331500 0.88668500 0.11331500 1.0
Te Te8 1 0.61331500 0.61331500 0.61331500 1.0
Te Te9 1 0.88668500 0.38668500 0.11331500 1.0
Te Te10 1 0.11331500 0.88668500 0.38668500 1.0
Te Te11 1 0.38668500 0.11331500 0.88668500 1.0
| [
[
0,
0,
0
],
[
3.5544485,
0,
3.5544485
],
[
3.5544485,
3.5544485,
4.352943978259111e-16
],
[
-2.1764719891295555e-16,
3.5544485,
3.5544485
],
[
2.748903836445,
2.748903836445,
2.7489038364450002
],
[
0.8055446635549998,
4.359993... | [
[
7.108897,
0,
4.352943978259111e-16
],
[
-4.352943978259111e-16,
7.108897,
4.352943978259111e-16
],
[
0,
0,
7.108897
]
] | [
12,
12,
12,
12,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.859484 | 1.5092 | 0 | 205 | 205 | [
"Mg",
"Te"
] |
mp-1187006 | mp-1187006 | ScZn2Cu | # generated using pymatgen
data_ScZn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43192186
_cell_length_b 4.43192186
_cell_length_c 4.43192186
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Cu
_chemical_formula_sum 'Sc1 Zn2 Cu1'
_cell_volume 61.55470946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScZn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26768400
_cell_length_b 6.26768400
_cell_length_c 6.26768400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2Cu
_chemical_formula_sum 'Sc4 Zn8 Cu4'
_cell_volume 246.21883806
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.5587712788983867,
1.809324522814424,
4.431921859999998
],
[
1.2793856394491934,
0.9046622614072117,
2.21596093
],
[
3.8381569183475803,
2.7139867842216363,
6.64788279
],
[
0,
0,
0
]
] | [
[
3.8381569183475808,
0,
2.2159609299999996
],
[
1.279385639449193,
3.6186490456288487,
2.2159609299999996
],
[
0,
0,
4.43192186
]
] | [
21,
30,
30,
29
] | [
1,
1,
1
] | -0.264902 | 0 | 0.019353 | 225 | 225 | [
"Cu",
"Sc",
"Zn"
] |
mp-862919 | mp-862919 | PmInHg2 | # generated using pymatgen
data_PmInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24086192
_cell_length_b 5.24086192
_cell_length_c 5.24086192
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInHg2
_chemical_formula_sum 'Pm1 In1 Hg2'
_cell_volume 101.78719674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PmInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41169801
_cell_length_b 7.41169801
_cell_length_c 7.41169801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInHg2
_chemical_formula_sum 'Pm4 In4 Hg8'
_cell_volume 407.14878791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.0258130402976593,
2.1395729193971595,
5.24086192
],
[
0,
0,
0
],
[
1.5129065201488294,
1.069786459698579,
2.620430959999999
],
[
4.538719560446489,
3.209359379095739,
7.861292880000001
]
] | [
[
4.538719560446489,
0,
2.6204309600000006
],
[
1.5129065201488296,
4.279145838794318,
2.6204309600000006
],
[
0,
0,
5.24086192
]
] | [
61,
49,
80,
80
] | [
1,
1,
1
] | -0.395505 | 0 | 0.004444 | 225 | 225 | [
"Hg",
"In",
"Pm"
] |
mp-1176702 | mp-1176702 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47394457
_cell_length_b 6.47394457
_cell_length_c 5.40537761
_cell_angle_alpha 83.29784718
_cell_angle_beta 83.29784718
_cell_angle_gamma 46.48023791
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 162.94922210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07770500 0.92229500 0.25000000 1
Li Li1 1 0.92229500 0.07770500 0.75000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.78002700 0.02624400 0.49332300 1
F F5 1 0.23399500 0.35644000 0.68340200 1
F F6 1 0.02624400 0.78002700 0.99332300 1
F F7 1 0.35644000 0.23399500 0.18340200 1
F F8 1 0.64356000 0.76600500 0.81659800 1
F F9 1 0.97375600 0.21997300 0.00667700 1
F F10 1 0.76600500 0.64356000 0.31659800 1
F F11 1 0.21997300 0.97375600 0.50667700 1
| # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.89728800
_cell_length_b 5.10904800
_cell_length_c 5.40537761
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.29708059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li4 Fe4 F16'
_cell_volume 325.89844417
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.92229500 0.25000000 1.0
Li Li1 1 0.00000000 0.07770500 0.75000000 1.0
Li Li2 1 0.50000000 0.42229500 0.25000000 1.0
Li Li3 1 0.50000000 0.57770500 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.50000000 1.0
F F8 1 0.59686450 0.62310850 0.49332300 1.0
F F9 1 0.70478250 0.06122250 0.68340200 1.0
F F10 1 0.59686450 0.37689150 0.99332300 1.0
F F11 1 0.70478250 0.93877750 0.18340200 1.0
F F12 1 0.79521750 0.56122250 0.81659800 1.0
F F13 1 0.90313550 0.12310850 0.00667700 1.0
F F14 1 0.79521750 0.43877750 0.31659800 1.0
F F15 1 0.90313550 0.87689150 0.50667700 1.0
F F16 1 0.09686450 0.12310850 0.49332300 1.0
F F17 1 0.20478250 0.56122250 0.68340200 1.0
F F18 1 0.09686450 0.87689150 0.99332300 1.0
F F19 1 0.20478250 0.43877750 0.18340200 1.0
F F20 1 0.29521750 0.06122250 0.81659800 1.0
F F21 1 0.40313550 0.62310850 0.00667700 1.0
F F22 1 0.29521750 0.93877750 0.31659800 1.0
F F23 1 0.40313550 0.37689150 0.50667700 1.0
| [
[
0.29705928254119174,
1.3403997502297418,
-0.3143626167183194
],
[
4.12653068981242,
4.021199250689225,
-2.3324442284573843
],
[
2.076341907850256,
5.361599000918968,
1.5981433108466896
],
[
-0.1354530783265497,
2.680799500459484,
2.9215467334345413
],
... | [
[
4.694496129006711,
0,
-2.0159557420447873
],
[
-0.2709061566530994,
5.361599000918968,
-0.6308511031309166
],
[
0,
0,
6.47394457
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.821561 | 0.028 | 0.009662 | 15 | 15 | [
"F",
"Fe",
"Li"
] |
mp-1221141 | mp-1221141 | Na5Br4Cl | # generated using pymatgen
data_Na5Br4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.21626381
_cell_length_b 15.21626381
_cell_length_c 15.21626381
_cell_angle_alpha 164.05184547
_cell_angle_beta 164.05184547
_cell_angle_gamma 22.62812894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Br4Cl
_chemical_formula_sum 'Na5 Br4 Cl1'
_cell_volume 265.93220917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80000600 0.80000600 0.00000000 1
Na Na1 1 0.19999400 0.19999400 0.00000000 1
Na Na2 1 0.59905900 0.59905900 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Na Na4 1 0.40094100 0.40094100 0.00000000 1
Br Br5 1 0.90025300 0.90025300 0.00000000 1
Br Br6 1 0.30003700 0.30003700 0.00000000 1
Br Br7 1 0.69996300 0.69996300 0.00000000 1
Br Br8 1 0.09974700 0.09974700 0.00000000 1
Cl Cl9 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Na5Br4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22175400
_cell_length_b 4.22175400
_cell_length_c 29.84111800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Br4Cl
_chemical_formula_sum 'Na10 Br8 Cl2'
_cell_volume 531.86441817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.69999400 1.0
Na Na1 1 0.00000000 0.00000000 0.80000600 1.0
Na Na2 1 0.50000000 0.50000000 0.90094100 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Na Na4 1 0.00000000 0.00000000 0.59905900 1.0
Na Na5 1 0.00000000 0.00000000 0.19999400 1.0
Na Na6 1 0.50000000 0.50000000 0.30000600 1.0
Na Na7 1 0.00000000 0.00000000 0.40094100 1.0
Na Na8 1 0.50000000 0.50000000 0.50000000 1.0
Na Na9 1 0.50000000 0.50000000 0.09905900 1.0
Br Br10 1 0.50000000 0.50000000 0.59974700 1.0
Br Br11 1 0.00000000 0.00000000 0.69996300 1.0
Br Br12 1 0.50000000 0.50000000 0.80003700 1.0
Br Br13 1 0.00000000 0.00000000 0.90025300 1.0
Br Br14 1 0.00000000 0.00000000 0.09974700 1.0
Br Br15 1 0.50000000 0.50000000 0.19996300 1.0
Br Br16 1 0.00000000 0.00000000 0.30003700 1.0
Br Br17 1 0.50000000 0.50000000 0.40025300 1.0
Cl Cl18 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
3.2791399572238475,
3.344127965872448,
8.192872978607797
],
[
0.8197542475994257,
0.8360006405035642,
5.852064738140498
],
[
2.4554794634472255,
2.504143662807007,
2.312922315412308
],
[
0,
0,
0
],
[
1.6434147413760478,
1.6759849435690044,
... | [
[
4.1809335828690415,
0,
-0.5856630470659673
],
[
-0.0820393780457686,
4.1801286063760115,
-0.5856630461857347
],
[
0,
0,
15.216263809999997
]
] | [
11,
11,
11,
11,
11,
35,
35,
35,
35,
17
] | [
1,
1,
1
] | -1.891012 | 4.2333 | 0.006642 | 139 | 139 | [
"Br",
"Cl",
"Na"
] |
mp-622636 | mp-622636 | TmInCu2 | # generated using pymatgen
data_TmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65418390
_cell_length_b 4.65418390
_cell_length_c 4.65418390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInCu2
_chemical_formula_sum 'Tm1 In1 Cu2'
_cell_volume 71.28786726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
In In1 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_TmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58200999
_cell_length_b 6.58200999
_cell_length_c 6.58200999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInCu2
_chemical_formula_sum 'Tm4 In4 Cu8'
_cell_volume 285.15146816
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 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
| [
[
2.6870943275230212,
1.9000626206794349,
4.6541839
],
[
0,
0,
0
],
[
1.343547163761511,
0.950031310339717,
2.32709195
],
[
4.030641491284533,
2.850093931019152,
6.981275849999999
]
] | [
[
4.030641491284534,
0,
2.32709195
],
[
1.3435471637615104,
3.8001252413588698,
2.3270919500000002
],
[
0,
0,
4.6541839
]
] | [
69,
49,
29,
29
] | [
1,
1,
1
] | -0.322161 | 0 | 0.006462 | 225 | 225 | [
"Cu",
"In",
"Tm"
] |
mp-1239128 | mp-1239128 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19783050
_cell_length_b 7.19783050
_cell_length_c 7.19783050
_cell_angle_alpha 119.55908977
_cell_angle_beta 119.49833569
_cell_angle_gamma 90.81825832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 265.53665712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26450200 0.25000000 0.51450200 1
Zr Zr1 1 0.23549800 0.75000000 0.98549800 1
Cr Cr2 1 0.75000000 0.74884100 0.99884100 1
Cr Cr3 1 0.25000000 0.75115900 0.50115900 1
Cu Cu4 1 0.88023000 0.13023000 0.75000000 1
Cu Cu5 1 0.61977000 0.36977000 0.25000000 1
S S6 1 0.50918500 0.51549300 0.00768100 1
S S7 1 0.50177100 0.52620200 0.52143300 1
S S8 1 0.00781200 0.50150400 0.49231900 1
S S9 1 0.50476800 0.98033800 0.97856700 1
S S10 1 0.99081500 0.99849600 0.00630800 1
S S11 1 0.99822900 0.51966200 0.02443100 1
S S12 1 0.49218800 0.98450700 0.49369200 1
S S13 1 0.99523200 0.97379800 0.47556900 1
| # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24574600
_cell_length_b 7.25234000
_cell_length_c 10.10632401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr4 Cr4 Cu4 S16'
_cell_volume 531.07331527
_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 0.25000000 0.26450200 0.00000000 1.0
Zr Zr1 1 0.75000000 0.23549800 0.00000000 1.0
Zr Zr2 1 0.75000000 0.76450200 0.50000000 1.0
Zr Zr3 1 0.25000000 0.73549800 0.50000000 1.0
Cr Cr4 1 0.49884100 0.50000000 0.25000000 1.0
Cr Cr5 1 0.50115900 0.00000000 0.25000000 1.0
Cr Cr6 1 0.99884100 0.00000000 0.75000000 1.0
Cr Cr7 1 0.00115900 0.50000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.75000000 0.13023000 1.0
Cu Cu9 1 0.00000000 0.25000000 0.36977000 1.0
Cu Cu10 1 0.50000000 0.25000000 0.63023000 1.0
Cu Cu11 1 0.50000000 0.75000000 0.86977000 1.0
S S12 1 0.00699450 0.00068650 0.50849850 1.0
S S13 1 0.27293200 0.24850100 0.25327000 1.0
S S14 1 0.49300550 0.99931350 0.00849850 1.0
S S15 1 0.72706800 0.25149900 0.25327000 1.0
S S16 1 0.00699450 0.99931350 0.99150150 1.0
S S17 1 0.77293200 0.25149900 0.74673000 1.0
S S18 1 0.49300550 0.00068650 0.49150150 1.0
S S19 1 0.22706800 0.24850100 0.74673000 1.0
S S20 1 0.50699450 0.50068650 0.00849850 1.0
S S21 1 0.77293200 0.74850100 0.75327000 1.0
S S22 1 0.99300550 0.49931350 0.50849850 1.0
S S23 1 0.22706800 0.75149900 0.75327000 1.0
S S24 1 0.50699450 0.49931350 0.49150150 1.0
S S25 1 0.27293200 0.75149900 0.24673000 1.0
S S26 1 0.99300550 0.50068650 0.99150150 1.0
S S27 1 0.72706800 0.74850100 0.24673000 1.0
| [
[
0.00004119267202116343,
4.33370838644093,
3.5988445321629916
],
[
-3.068739226079566,
4.504606034076047,
1.6693794942938354
],
[
-3.092346022331671,
4.419157210258488,
5.325506565004912
],
[
2.0900496806939928,
1.4730524034194963,
3.593028159240472
],
... | [
[
6.2610140838041115,
0,
-3.5508402603550007
],
[
-4.132803383539733,
5.8922096136779825,
-0.10279089557711459
],
[
0,
0,
7.1978305
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.256229 | 0.1885 | 0.002583 | 24 | 24 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-850936 | mp-850936 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63113440
_cell_length_b 5.63113440
_cell_length_c 7.35858267
_cell_angle_alpha 72.27675970
_cell_angle_beta 72.27675970
_cell_angle_gamma 72.01130050
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 205.61870068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.66686400 0.65551200 0.83894200 1
Ni Ni1 1 0.66976900 0.66597500 0.33330500 1
Ni Ni2 1 0.33402500 0.33023100 0.66669500 1
Ni Ni3 1 0.34448800 0.33313600 0.16105800 1
Ni Ni4 1 0.00087100 0.99912900 0.50000000 1
Ni Ni5 1 0.99266500 0.00733500 0.00000000 1
O O6 1 0.69138800 0.30861200 0.00000000 1
F F7 1 0.63742300 0.02260400 0.67066100 1
F F8 1 0.97739600 0.36257700 0.32933900 1
F F9 1 0.89832200 0.90076400 0.29790300 1
F F10 1 0.56424800 0.56465400 0.63107100 1
F F11 1 0.23061000 0.23431300 0.96435700 1
F F12 1 0.09923600 0.10167800 0.70209700 1
F F13 1 0.76568700 0.76939000 0.03564300 1
F F14 1 0.43534600 0.43575200 0.36892900 1
F F15 1 0.36542800 0.97009700 0.33282400 1
F F16 1 0.02990300 0.63457200 0.66717600 1
F F17 1 0.29633000 0.70367000 0.00000000 1
| # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11071400
_cell_length_b 6.62069400
_cell_length_c 7.35858267
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.10530836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni12 O2 F22'
_cell_volume 411.23740115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.83881200 0.49432400 0.83894200 1.0
Ni Ni1 1 0.83212800 0.49810300 0.33333333 1.0
Ni Ni2 1 0.16787200 0.49810300 0.66666667 1.0
Ni Ni3 1 0.16118800 0.49432400 0.16105800 1.0
Ni Ni4 1 0.00000000 0.99912900 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00733500 0.00000000 1.0
Ni Ni6 1 0.33881200 0.99432400 0.83894200 1.0
Ni Ni7 1 0.33212800 0.99810300 0.33333333 1.0
Ni Ni8 1 0.66787200 0.99810300 0.66666667 1.0
Ni Ni9 1 0.66118800 0.99432400 0.16105800 1.0
Ni Ni10 1 0.50000000 0.49912900 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50733500 0.00000000 1.0
O O12 1 0.00000000 0.30861200 0.00000000 1.0
O O13 1 0.50000000 0.80861200 0.00000000 1.0
F F14 1 0.16998650 0.19259050 0.67066100 1.0
F F15 1 0.83001350 0.19259050 0.32933900 1.0
F F16 1 0.60045700 0.50122100 0.29790300 1.0
F F17 1 0.93554900 0.50020300 0.63107100 1.0
F F18 1 0.26753850 0.50185150 0.96435700 1.0
F F19 1 0.39954300 0.50122100 0.70209700 1.0
F F20 1 0.73246150 0.50185150 0.03564300 1.0
F F21 1 0.06445100 0.50020300 0.36892900 1.0
F F22 1 0.83223750 0.80233450 0.33282400 1.0
F F23 1 0.16776250 0.80233450 0.66717600 1.0
F F24 1 0.00000000 0.70367000 0.00000000 1.0
F F25 1 0.66998650 0.69259050 0.67066100 1.0
F F26 1 0.33001350 0.69259050 0.32933900 1.0
F F27 1 0.10045700 0.00122100 0.29790300 1.0
F F28 1 0.43554900 0.00020300 0.63107100 1.0
F F29 1 0.76753850 0.00185150 0.96435700 1.0
F F30 1 0.89954300 0.00122100 0.70209700 1.0
F F31 1 0.23246150 0.00185150 0.03564300 1.0
F F32 1 0.56445100 0.00020300 0.36892900 1.0
F F33 1 0.33223750 0.30233450 0.33282400 1.0
F F34 1 0.66776250 0.30233450 0.66717600 1.0
F F35 1 0.50000000 0.20367000 0.00000000 1.0
| [
[
2.2734919608085837,
1.735448633178803,
2.346759869910687
],
[
2.213657589083711,
1.7203152393715169,
6.04440725757217
],
[
4.443580545213165,
3.469350065682644,
4.742629133800825
],
[
4.41462819229802,
3.4148438008270006,
8.440276521462307
],
[
1... | [
[
5.363869955635042,
0,
1.7142268606864974
],
[
1.277865879195823,
5.209429882026569,
1.7142268606864974
],
[
0,
0,
7.35858267
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.157682 | 0.8901 | 0.036234 | 5 | 5 | [
"F",
"Ni",
"O"
] |
mp-1187248 | mp-1187248 | TaOs3 | # generated using pymatgen
data_TaOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61023386
_cell_length_b 5.61023386
_cell_length_c 4.46260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999831
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaOs3
_chemical_formula_sum 'Ta2 Os6'
_cell_volume 121.64123524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Ta Ta1 1 0.66666700 0.33333300 0.25000000 1
Os Os2 1 0.16550300 0.33100600 0.25000000 1
Os Os3 1 0.66899400 0.83449700 0.25000000 1
Os Os4 1 0.16550300 0.83449700 0.25000000 1
Os Os5 1 0.83449700 0.66899400 0.75000000 1
Os Os6 1 0.33100600 0.16550300 0.75000000 1
Os Os7 1 0.83449700 0.16550300 0.75000000 1
| # generated using pymatgen
data_TaOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61023386
_cell_length_b 5.61023386
_cell_length_c 4.46260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaOs3
_chemical_formula_sum 'Ta2 Os6'
_cell_volume 121.64123330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.25000000 1.0
Os Os2 1 0.16550300 0.33100600 0.25000000 1.0
Os Os3 1 0.66899400 0.83449700 0.25000000 1.0
Os Os4 1 0.16550300 0.83449700 0.25000000 1.0
Os Os5 1 0.83449700 0.66899400 0.75000000 1.0
Os Os6 1 0.33100600 0.16550300 0.75000000 1.0
Os Os7 1 0.83449700 0.16550300 0.75000000 1.0
| [
[
1.1156507500000012,
3.2390700844476914,
-9.553981919689617e-8
],
[
3.34695225,
1.6195350422238464,
2.8051168822300903
],
[
3.346952250000001,
4.054491402392017,
-1.4123512477941687
],
[
3.34695225,
1.6082274485590389,
-4.743637935954824e-8
],
[
3... | [
[
4.462603,
0,
2.7325562399076876e-16
],
[
1.8601503508420652e-15,
4.858605126671537,
-2.8051170733097295
],
[
0,
0,
5.610233860000001
]
] | [
73,
73,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.114047 | 0 | 0.028154 | 194 | 194 | [
"Os",
"Ta"
] |
mp-862657 | mp-862657 | LiCuPd2 | # generated using pymatgen
data_LiCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25432916
_cell_length_b 4.25432916
_cell_length_c 4.25432916
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPd2
_chemical_formula_sum 'Li1 Cu1 Pd2'
_cell_volume 54.44754071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LiCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01653000
_cell_length_b 6.01653000
_cell_length_c 6.01653000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPd2
_chemical_formula_sum 'Li4 Cu4 Pd8'
_cell_volume 217.79016251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.456238085747275,
1.7368226066405612,
4.25432916
],
[
0,
0,
0
],
[
1.228119042873637,
0.8684113033202804,
2.127164580000001
],
[
3.684357128620912,
2.605233909960843,
6.381493740000001
]
] | [
[
3.6843571286209116,
0,
2.1271645800000005
],
[
1.2281190428736373,
3.4736452132811246,
2.1271645800000005
],
[
0,
0,
4.25432916
]
] | [
3,
29,
46,
46
] | [
1,
1,
1
] | -0.297929 | 0 | 0 | 225 | 225 | [
"Li",
"Cu",
"Pd"
] |
mp-1184139 | mp-1184139 | Dy2TlIn | # generated using pymatgen
data_Dy2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35267671
_cell_length_b 5.35267671
_cell_length_c 5.35267671
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlIn
_chemical_formula_sum 'Dy2 Tl1 In1'
_cell_volume 108.44213109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56982800
_cell_length_b 7.56982800
_cell_length_c 7.56982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlIn
_chemical_formula_sum 'Dy8 Tl4 In4'
_cell_volume 433.76852405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.54518466970177,
1.0926105581316166,
2.6763383549999995
],
[
4.63555400910531,
3.277831674394851,
8.029015065
],
[
0,
0,
0
],
[
3.09036933940354,
2.185221116263234,
5.35267671
]
] | [
[
4.63555400910531,
0,
2.6763383550000004
],
[
1.54518466970177,
4.370442232526468,
2.676338355
],
[
0,
0,
5.352676709999999
]
] | [
66,
66,
81,
49
] | [
1,
1,
1
] | -0.3959 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Tl"
] |
mp-982069 | mp-982069 | YTmIr2 | # generated using pymatgen
data_YTmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82624561
_cell_length_b 4.82624561
_cell_length_c 4.82624561
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmIr2
_chemical_formula_sum 'Y1 Tm1 Ir2'
_cell_volume 79.49013994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YTmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82534200
_cell_length_b 6.82534200
_cell_length_c 6.82534200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTmIr2
_chemical_formula_sum 'Y4 Tm4 Ir8'
_cell_volume 317.96055932
_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
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.786434202108749,
1.9703065196412233,
4.826245609999999
],
[
4.179651303163124,
2.955459779461836,
7.2393684149999995
],
[
1.3932171010543748,
0.9851532598206123,
2.413122805
]
] | [
[
4.179651303163125,
0,
2.4131228049999995
],
[
1.393217101054374,
3.9406130392824474,
2.413122805
],
[
0,
0,
4.826245609999999
]
] | [
39,
69,
77,
77
] | [
1,
1,
1
] | -0.866209 | 0 | 0.022934 | 225 | 225 | [
"Ir",
"Tm",
"Y"
] |
mp-126 | mp-126 | Pt | # generated using pymatgen
data_Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81200103
_cell_length_b 2.81200103
_cell_length_c 2.81200103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt
_chemical_formula_sum Pt1
_cell_volume 15.72285576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97676999
_cell_length_b 3.97676999
_cell_length_c 3.97676999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt
_chemical_formula_sum Pt4
_cell_volume 62.89142278
_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
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
]
] | [
[
2.4352643274480075,
0,
1.4060005149999997
],
[
0.8117547758160019,
2.295989226560244,
1.4060005149999995
],
[
0,
0,
2.81200103
]
] | [
78
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Pt"
] |
mp-19801 | mp-19801 | EuRhO3 | # generated using pymatgen
data_EuRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41266700
_cell_length_b 5.83691700
_cell_length_c 7.81814500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuRhO3
_chemical_formula_sum 'Eu4 Rh4 O12'
_cell_volume 247.00090683
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.02482600 0.07533800 0.75000000 1
Eu Eu1 1 0.97517400 0.92466200 0.25000000 1
Eu Eu2 1 0.52482600 0.42466200 0.25000000 1
Eu Eu3 1 0.47517400 0.57533800 0.75000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1
Rh Rh6 1 0.00000000 0.50000000 0.50000000 1
Rh Rh7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.18672700 0.80381100 0.55317500 1
O O9 1 0.88937000 0.46427100 0.75000000 1
O O10 1 0.38937000 0.03572900 0.25000000 1
O O11 1 0.68672700 0.69618900 0.44682500 1
O O12 1 0.81327300 0.19618900 0.05317500 1
O O13 1 0.31327300 0.30381100 0.94682500 1
O O14 1 0.61063000 0.96427100 0.75000000 1
O O15 1 0.31327300 0.30381100 0.55317500 1
O O16 1 0.11063000 0.53572900 0.25000000 1
O O17 1 0.81327300 0.19618900 0.44682500 1
O O18 1 0.18672700 0.80381100 0.94682500 1
O O19 1 0.68672700 0.69618900 0.05317500 1
| # generated using pymatgen
data_EuRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41266700
_cell_length_b 5.83691700
_cell_length_c 7.81814500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuRhO3
_chemical_formula_sum 'Eu4 Rh4 O12'
_cell_volume 247.00090683
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.02482600 0.07533800 0.75000000 1.0
Eu Eu1 1 0.97517400 0.92466200 0.25000000 1.0
Eu Eu2 1 0.52482600 0.42466200 0.25000000 1.0
Eu Eu3 1 0.47517400 0.57533800 0.75000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.18672700 0.80381100 0.55317500 1.0
O O9 1 0.88937000 0.46427100 0.75000000 1.0
O O10 1 0.38937000 0.03572900 0.25000000 1.0
O O11 1 0.68672700 0.69618900 0.44682500 1.0
O O12 1 0.81327300 0.19618900 0.05317500 1.0
O O13 1 0.31327300 0.30381100 0.94682500 1.0
O O14 1 0.61063000 0.96427100 0.75000000 1.0
O O15 1 0.31327300 0.30381100 0.55317500 1.0
O O16 1 0.11063000 0.53572900 0.25000000 1.0
O O17 1 0.81327300 0.19618900 0.44682500 1.0
O O18 1 0.18672700 0.80381100 0.94682500 1.0
O O19 1 0.68672700 0.69618900 0.05317500 1.0
| [
[
0.13437487094199999,
0.439741652946,
5.86360875
],
[
5.278292129057999,
5.397175347054,
1.9545362500000008
],
[
2.840708370942,
2.4787168470539998,
1.9545362500000003
],
[
2.571958629058,
3.358200152946,
5.863608750000001
],
[
2.7063335,
0,
... | [
[
5.412667,
0,
3.3143026582002534e-16
],
[
-3.5740808604693855e-16,
5.836917,
3.5740808604693855e-16
],
[
0,
0,
7.818145
]
] | [
63,
63,
63,
63,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.205054 | 0 | 0 | 62 | 62 | [
"Eu",
"O",
"Rh"
] |
mp-2632 | mp-2632 | TlF3 | # generated using pymatgen
data_TlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03605300
_cell_length_b 5.90977700
_cell_length_c 7.27018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF3
_chemical_formula_sum 'Tl4 F12'
_cell_volume 216.37488384
_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 0.96076200 0.62938900 0.75000000 1
Tl Tl1 1 0.46076200 0.87061100 0.25000000 1
Tl Tl2 1 0.53923800 0.12938900 0.75000000 1
Tl Tl3 1 0.03923800 0.37061100 0.25000000 1
F F4 1 0.33079900 0.15805800 0.42970900 1
F F5 1 0.83079900 0.34194200 0.57029100 1
F F6 1 0.16920100 0.65805800 0.07029100 1
F F7 1 0.66920100 0.84194200 0.92970900 1
F F8 1 0.64281000 0.54016800 0.25000000 1
F F9 1 0.14281000 0.95983200 0.75000000 1
F F10 1 0.85719000 0.04016800 0.25000000 1
F F11 1 0.35719000 0.45983200 0.75000000 1
F F12 1 0.33079900 0.15805800 0.07029100 1
F F13 1 0.83079900 0.34194200 0.92970900 1
F F14 1 0.16920100 0.65805800 0.42970900 1
F F15 1 0.66920100 0.84194200 0.57029100 1
| # generated using pymatgen
data_TlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03605300
_cell_length_b 5.90977700
_cell_length_c 7.27018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF3
_chemical_formula_sum 'Tl4 F12'
_cell_volume 216.37488384
_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 0.96076200 0.62938900 0.75000000 1.0
Tl Tl1 1 0.46076200 0.87061100 0.25000000 1.0
Tl Tl2 1 0.53923800 0.12938900 0.75000000 1.0
Tl Tl3 1 0.03923800 0.37061100 0.25000000 1.0
F F4 1 0.33079900 0.15805800 0.42970900 1.0
F F5 1 0.83079900 0.34194200 0.57029100 1.0
F F6 1 0.16920100 0.65805800 0.07029100 1.0
F F7 1 0.66920100 0.84194200 0.92970900 1.0
F F8 1 0.64281000 0.54016800 0.25000000 1.0
F F9 1 0.14281000 0.95983200 0.75000000 1.0
F F10 1 0.85719000 0.04016800 0.25000000 1.0
F F11 1 0.35719000 0.45983200 0.75000000 1.0
F F12 1 0.33079900 0.15805800 0.07029100 1.0
F F13 1 0.83079900 0.34194200 0.92970900 1.0
F F14 1 0.16920100 0.65805800 0.42970900 1.0
F F15 1 0.66920100 0.84194200 0.57029100 1.0
| [
[
4.838448352386,
3.7195486362529997,
5.45263875
],
[
2.3204218523859996,
5.145116863747,
1.8175462500000004
],
[
2.715631147614,
0.764660136253,
5.45263875
],
[
0.19760464761399987,
2.1902283637470004,
1.8175462500000001
],
[
1.665921296347,
0... | [
[
5.036053,
0,
3.0836930933932125e-16
],
[
-3.6186947433623236e-16,
5.909777,
3.6186947433623236e-16
],
[
0,
0,
7.270185
]
] | [
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.100241 | 1.2696 | 0 | 62 | 62 | [
"F",
"Tl"
] |
mp-1223509 | mp-1223509 | KCSN | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20145205
_cell_length_b 6.20145205
_cell_length_c 6.20145205
_cell_angle_alpha 114.04771331
_cell_angle_beta 113.95755682
_cell_angle_gamma 100.74527043
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K2 C2 S2 N2'
_cell_volume 180.47029108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25025500 0.25025500 1
K K1 1 0.50000000 0.75025500 0.25025500 1
C C2 1 0.27283000 0.02329900 0.79613000 1
C C3 1 0.72717000 0.52329900 0.75046900 1
S S4 1 0.10042300 0.85164700 0.45207000 1
S S5 1 0.89957700 0.35164700 0.75122400 1
N N6 1 0.39558900 0.14900000 0.04458800 1
N N7 1 0.60441100 0.64900000 0.75341100 1
| # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75077400
_cell_length_b 6.75895800
_cell_length_c 7.91047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 360.94058221
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25025500 0.00000000 0.00000000 1.0
K K1 1 0.25025500 0.00000000 0.50000000 1.0
K K2 1 0.75025500 0.50000000 0.50000000 1.0
K K3 1 0.75025500 0.50000000 0.00000000 1.0
C C4 1 0.27329950 0.52283050 0.25000000 1.0
C C5 1 0.27329950 0.47716950 0.75000000 1.0
C C6 1 0.77329950 0.02283050 0.75000000 1.0
C C7 1 0.77329950 0.97716950 0.25000000 1.0
S S8 1 0.60164700 0.85042300 0.75000000 1.0
S S9 1 0.10164700 0.64957700 0.75000000 1.0
S S10 1 0.10164700 0.35042300 0.25000000 1.0
S S11 1 0.60164700 0.14957700 0.25000000 1.0
N N12 1 0.89899950 0.14558850 0.75000000 1.0
N N13 1 0.39899950 0.35441150 0.75000000 1.0
N N14 1 0.39899950 0.64558850 0.25000000 1.0
N N15 1 0.89899950 0.85441150 0.25000000 1.0
| [
[
0.9725321537698326,
5.13866112231052,
1.5986290909937848
],
[
2.6092462242238237,
2.56933056115526,
-0.9239884656338587
],
[
0.4109363860057005,
1.1673445084941583,
2.1783808228020076
],
[
-1.1166580429710131,
3.9713114751552387,
4.532821800327344
],
... | [
[
5.663205882903941,
0,
-2.5270747247247427
],
[
-3.273428140907982,
5.13866112231052,
-1.1562169367447133
],
[
0,
0,
6.20145205
]
] | [
19,
19,
6,
6,
16,
16,
7,
7
] | [
1,
1,
1
] | -0.624992 | 4.2858 | 0.02387 | 46 | 46 | [
"C",
"K",
"N",
"S"
] |
mp-15986 | mp-15986 | Hf(CuP)2 | # generated using pymatgen
data_Hf(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80306980
_cell_length_b 3.80306980
_cell_length_c 6.13511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(CuP)2
_chemical_formula_sum 'Hf1 Cu2 P2'
_cell_volume 76.84609541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.33333300 0.66666700 0.63785100 1
Cu Cu2 1 0.66666700 0.33333300 0.36214900 1
P P3 1 0.66666700 0.33333300 0.75391300 1
P P4 1 0.33333300 0.66666700 0.24608700 1
| # generated using pymatgen
data_Hf(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80306980
_cell_length_b 3.80306980
_cell_length_c 6.13511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(CuP)2
_chemical_formula_sum 'Hf1 Cu2 P2'
_cell_volume 76.84609275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.33333333 0.66666667 0.63785100 1.0
Cu Cu2 1 0.66666667 0.33333333 0.36214900 1.0
P P3 1 0.66666667 0.33333333 0.75391300 1.0
P P4 1 0.33333333 0.66666667 0.24608700 1.0
| [
[
0,
0,
0
],
[
1.9015350005959142,
1.0978516670287748,
2.221825037837001
],
[
-2.1475673096115676e-16,
2.1957033340575496,
3.913287962163
],
[
-2.1475673096115676e-16,
2.1957033340575496,
1.509771552831
],
[
1.9015350005959142,
1.09785166702877... | [
[
3.803070001191828,
0,
1.0773220511115225e-15
],
[
-1.9015350005959144,
3.293555001086324,
2.3287086287519824e-16
],
[
0,
0,
6.135113
]
] | [
72,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.615006 | 0 | 0 | 164 | 164 | [
"Hf",
"Cu",
"P"
] |
mp-636279 | mp-636279 | EuPd3 | # generated using pymatgen
data_EuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19059100
_cell_length_b 4.19059100
_cell_length_c 4.19059100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuPd3
_chemical_formula_sum 'Eu1 Pd3'
_cell_volume 73.59119036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_EuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19059100
_cell_length_b 4.19059100
_cell_length_c 4.19059100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuPd3
_chemical_formula_sum 'Eu1 Pd3'
_cell_volume 73.59119036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2829984636714265e-16,
2.0952955,
2.0952955
],
[
2.0952955,
2.0952955,
2.565996927342853e-16
],
[
2.0952955,
0,
2.0952955
]
] | [
[
4.190591,
0,
2.565996927342853e-16
],
[
-2.565996927342853e-16,
4.190591,
2.565996927342853e-16
],
[
0,
0,
4.190591
]
] | [
63,
46,
46,
46
] | [
1,
1,
1
] | -0.528655 | 0 | 0.001832 | 221 | 221 | [
"Eu",
"Pd"
] |
mp-1219291 | mp-1219291 | Si5Mo10P | # generated using pymatgen
data_Si5Mo10P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92935400
_cell_length_b 7.26224747
_cell_length_c 7.26224747
_cell_angle_alpha 96.61402047
_cell_angle_beta 109.83923444
_cell_angle_gamma 70.16076556
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si5Mo10P
_chemical_formula_sum 'Si5 Mo10 P1'
_cell_volume 230.03128966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.33241800 0.50000000 0.16483600 1
Si Si1 1 0.66758200 0.50000000 0.83516400 1
Si Si2 1 0.83241800 0.83516400 0.50000000 1
Si Si3 1 0.16758200 0.16483600 0.50000000 1
Si Si4 1 0.75000000 0.00000000 0.00000000 1
Mo Mo5 1 0.42247000 0.85242700 0.70080900 1
Mo Mo6 1 0.57408800 0.14757300 0.29919100 1
Mo Mo7 1 0.92591200 0.29919100 0.14757300 1
Mo Mo8 1 0.07753000 0.70080900 0.85242700 1
Mo Mo9 1 0.72166000 0.70080900 0.14757300 1
Mo Mo10 1 0.27489700 0.29919100 0.85242700 1
Mo Mo11 1 0.77834000 0.14757300 0.70080900 1
Mo Mo12 1 0.22510300 0.85242700 0.29919100 1
Mo Mo13 1 0.25000000 0.50000000 0.50000000 1
Mo Mo14 1 0.75000000 0.50000000 0.50000000 1
P P15 1 0.25000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Si5Mo10P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66080800
_cell_length_b 9.66080800
_cell_length_c 4.92935400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si5Mo10P
_chemical_formula_sum 'Si10 Mo20 P2'
_cell_volume 460.06257930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.33241800 0.16758200 0.25000000 1.0
Si Si1 1 0.66758200 0.83241800 0.25000000 1.0
Si Si2 1 0.66758200 0.16758200 0.75000000 1.0
Si Si3 1 0.33241800 0.83241800 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Si Si5 1 0.83241800 0.66758200 0.75000000 1.0
Si Si6 1 0.16758200 0.33241800 0.75000000 1.0
Si Si7 1 0.16758200 0.66758200 0.25000000 1.0
Si Si8 1 0.83241800 0.33241800 0.25000000 1.0
Si Si9 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo10 1 0.77661800 0.07580900 0.24827900 1.0
Mo Mo11 1 0.22338200 0.92419100 0.24827900 1.0
Mo Mo12 1 0.22338200 0.07580900 0.75172100 1.0
Mo Mo13 1 0.77661800 0.92419100 0.75172100 1.0
Mo Mo14 1 0.42419100 0.27661800 0.74827900 1.0
Mo Mo15 1 0.57580900 0.72338200 0.74827900 1.0
Mo Mo16 1 0.42419100 0.72338200 0.25172100 1.0
Mo Mo17 1 0.57580900 0.27661800 0.25172100 1.0
Mo Mo18 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo19 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo20 1 0.27661800 0.57580900 0.74827900 1.0
Mo Mo21 1 0.72338200 0.42419100 0.74827900 1.0
Mo Mo22 1 0.72338200 0.57580900 0.25172100 1.0
Mo Mo23 1 0.27661800 0.42419100 0.25172100 1.0
Mo Mo24 1 0.92419100 0.77661800 0.24827900 1.0
Mo Mo25 1 0.07580900 0.22338200 0.24827900 1.0
Mo Mo26 1 0.92419100 0.22338200 0.75172100 1.0
Mo Mo27 1 0.07580900 0.77661800 0.75172100 1.0
Mo Mo28 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo29 1 0.00000000 0.50000000 0.00000000 1.0
P P30 1 0.00000000 0.00000000 0.00000000 1.0
P P31 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.9362399968589286,
3.4156114241987807,
1.8956672210303136
],
[
5.018944842270154,
3.4156114241987807,
7.875982224529765
],
[
3.477592419358042,
5.705191398959102,
4.885824722695958
],
[
3.4775924197710415,
1.1260314494384607,
4.88582472286412
],
[
... | [
[
4.636789893163465,
0,
1.6729346502398525
],
[
2.318394945965618,
6.831222848397561,
0.8364673248690612
],
[
0,
0,
7.262247470451165
]
] | [
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15
] | [
1,
1,
1
] | -0.361325 | 0 | 0.040413 | 97 | 97 | [
"Mo",
"P",
"Si"
] |
mp-5684 | mp-5684 | Ce2CuGe6 | # generated using pymatgen
data_Ce2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99079831
_cell_length_b 10.99079831
_cell_length_c 4.17789400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.43000794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CuGe6
_chemical_formula_sum 'Ce2 Cu1 Ge6'
_cell_volume 185.53922984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33017500 0.66982500 0.00000000 1
Ce Ce1 1 0.99668800 0.00331200 0.00000000 1
Cu Cu2 1 0.77428300 0.22571700 0.50000000 1
Ge Ge3 1 0.71547100 0.28452900 0.00000000 1
Ge Ge4 1 0.21487600 0.78512400 0.50000000 1
Ge Ge5 1 0.09930700 0.90069300 0.50000000 1
Ge Ge6 1 0.60017600 0.39982400 0.00000000 1
Ge Ge7 1 0.45440300 0.54559700 0.50000000 1
Ge Ge8 1 0.88362000 0.11638000 0.50000000 1
| # generated using pymatgen
data_Ce2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11328600
_cell_length_b 21.59331999
_cell_length_c 4.17789400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CuGe6
_chemical_formula_sum 'Ce4 Cu2 Ge12'
_cell_volume 371.07845939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66982500 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50331200 0.00000000 1.0
Ce Ce2 1 0.50000000 0.16982500 0.00000000 1.0
Ce Ce3 1 0.00000000 0.00331200 0.00000000 1.0
Cu Cu4 1 0.50000000 0.72571700 0.50000000 1.0
Cu Cu5 1 0.00000000 0.22571700 0.50000000 1.0
Ge Ge6 1 0.50000000 0.78452900 0.00000000 1.0
Ge Ge7 1 0.00000000 0.78512400 0.50000000 1.0
Ge Ge8 1 0.00000000 0.90069300 0.50000000 1.0
Ge Ge9 1 0.50000000 0.89982400 0.00000000 1.0
Ge Ge10 1 0.00000000 0.54559700 0.50000000 1.0
Ge Ge11 1 0.50000000 0.61638000 0.50000000 1.0
Ge Ge12 1 0.00000000 0.28452900 0.00000000 1.0
Ge Ge13 1 0.50000000 0.28512400 0.50000000 1.0
Ge Ge14 1 0.50000000 0.40069300 0.50000000 1.0
Ge Ge15 1 0.00000000 0.39982400 0.00000000 1.0
Ge Ge16 1 0.50000000 0.04559700 0.50000000 1.0
Ge Ge17 1 0.00000000 0.11638000 0.50000000 1.0
| [
[
1.3341150407073745,
4.177894,
7.003639667050427
],
[
4.027247525380634,
1.8728830717306782e-31,
10.150849641762417
],
[
3.128591189714629,
2.088947,
5.433216628510807
],
[
2.890953652729449,
4.177894,
4.18570226158851
],
[
0.8682344317014853,
... | [
[
4.040630092246154,
0,
-0.7696948495739326
],
[
6.718565969348122e-16,
4.177894,
2.558222257138466e-16
],
[
0,
0,
10.99079831
]
] | [
58,
58,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.421019 | 0 | 0.023686 | 38 | 38 | [
"Ce",
"Cu",
"Ge"
] |
mp-90 | mp-90 | Cr | # generated using pymatgen
data_Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87402489
_cell_length_b 2.87402502
_cell_length_c 2.87402586
_cell_angle_alpha 90.00696275
_cell_angle_beta 89.99301906
_cell_angle_gamma 89.99303485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr
_chemical_formula_sum Cr2
_cell_volume 23.73950901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87402526
_cell_length_b 2.87402526
_cell_length_c 2.87402526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr
_chemical_formula_sum Cr2
_cell_volume 23.73950948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
| [
[
1.4371872107981107,
1.4370124237130455,
1.4370133862081855
],
[
0,
0,
0
]
] | [
[
2.87402499877846,
0,
-0.00034925989014932983
],
[
0.0003494228177617677,
2.874024847426091,
0.0003501723065202576
],
[
0,
0,
2.87402586
]
] | [
24,
24
] | [
1,
1,
1
] | 0 | 0 | 0 | 229 | 229 | [
"Cr"
] |
mp-510710 | mp-510710 | Cs2AgSbS4 | # generated using pymatgen
data_Cs2AgSbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09673100
_cell_length_b 7.54271203
_cell_length_c 11.28954208
_cell_angle_alpha 73.20390707
_cell_angle_beta 75.56293074
_cell_angle_gamma 72.07257340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgSbS4
_chemical_formula_sum 'Cs4 Ag2 Sb2 S8'
_cell_volume 541.84484993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71740000 0.75628100 0.59458200 1
Cs Cs1 1 0.28260000 0.24371900 0.40541800 1
Cs Cs2 1 0.76446600 0.51051700 0.18840200 1
Cs Cs3 1 0.23553400 0.48948300 0.81159800 1
Ag Ag4 1 0.62115900 0.09110000 0.07243100 1
Ag Ag5 1 0.37884100 0.90890000 0.92756900 1
Sb Sb6 1 0.86962900 0.13221700 0.76437100 1
Sb Sb7 1 0.13037100 0.86778300 0.23562900 1
S S8 1 0.26505300 0.63855300 0.11033800 1
S S9 1 0.77152200 0.94832600 0.26938500 1
S S10 1 0.75476300 0.26152200 0.57190300 1
S S11 1 0.73494700 0.36144700 0.88966200 1
S S12 1 0.23838700 0.14876700 0.11795900 1
S S13 1 0.24523700 0.73847800 0.42809700 1
S S14 1 0.76161300 0.85123300 0.88204100 1
S S15 1 0.22847800 0.05167400 0.73061500 1
| # generated using pymatgen
data_Cs2AgSbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09673100
_cell_length_b 7.54271203
_cell_length_c 11.28954208
_cell_angle_alpha 73.20390707
_cell_angle_beta 75.56293074
_cell_angle_gamma 72.07257340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgSbS4
_chemical_formula_sum 'Cs4 Ag2 Sb2 S8'
_cell_volume 541.84484993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71740000 0.75628100 0.59458200 1.0
Cs Cs1 1 0.28260000 0.24371900 0.40541800 1.0
Cs Cs2 1 0.76446600 0.51051700 0.18840200 1.0
Cs Cs3 1 0.23553400 0.48948300 0.81159800 1.0
Ag Ag4 1 0.62115900 0.09110000 0.07243100 1.0
Ag Ag5 1 0.37884100 0.90890000 0.92756900 1.0
Sb Sb6 1 0.86962900 0.13221700 0.76437100 1.0
Sb Sb7 1 0.13037100 0.86778300 0.23562900 1.0
S S8 1 0.26505300 0.63855300 0.11033800 1.0
S S9 1 0.77152200 0.94832600 0.26938500 1.0
S S10 1 0.75476300 0.26152200 0.57190300 1.0
S S11 1 0.73494700 0.36144700 0.88966200 1.0
S S12 1 0.23838700 0.14876700 0.11795900 1.0
S S13 1 0.24523700 0.73847800 0.42809700 1.0
S S14 1 0.76161300 0.85123300 0.88204100 1.0
S S15 1 0.22847800 0.05167400 0.73061500 1.0
| [
[
6.319197095968933,
5.281518374788865,
9.630260751176582
],
[
2.3897508432991215,
1.7020213079333837,
5.60820460207654
],
[
6.191363709514546,
3.5652157282043144,
4.592284877137062
],
[
2.5175842297535076,
3.4183239545179345,
10.646180476116061
],
[
... | [
[
6.872630860539862,
0,
1.7693320607269079
],
[
1.8363170787281926,
6.983539682722249,
2.1795912125262142
],
[
0,
0,
11.28954208
]
] | [
55,
55,
55,
55,
47,
47,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.902301 | 1.7203 | 0 | 2 | 2 | [
"Ag",
"Cs",
"S",
"Sb"
] |
mp-1187887 | mp-1187887 | ThIn | # generated using pymatgen
data_ThIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50927600
_cell_length_b 3.50927600
_cell_length_c 4.66022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIn
_chemical_formula_sum 'Th1 In1'
_cell_volume 57.39079191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ThIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50927600
_cell_length_b 3.50927600
_cell_length_c 4.66022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIn
_chemical_formula_sum 'Th1 In1'
_cell_volume 57.39079191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.754638,
1.754638,
2.330114
],
[
0,
0,
0
]
] | [
[
3.509276,
0,
2.1488118103623135e-16
],
[
-2.1488118103623135e-16,
3.509276,
2.1488118103623135e-16
],
[
0,
0,
4.660228
]
] | [
90,
49
] | [
1,
1,
1
] | -0.289252 | 0 | 0 | 123 | 123 | [
"In",
"Th"
] |
mp-1183507 | mp-1183507 | CaCePd2 | # generated using pymatgen
data_CaCePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03098414
_cell_length_b 5.03098414
_cell_length_c 5.03098414
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCePd2
_chemical_formula_sum 'Ca1 Ce1 Pd2'
_cell_volume 90.04173325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaCePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11488600
_cell_length_b 7.11488600
_cell_length_c 7.11488600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCePd2
_chemical_formula_sum 'Ca4 Ce4 Pd8'
_cell_volume 360.16693345
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.904640047517738,
2.053890674505808,
5.030984140000001
],
[
0,
0,
0
],
[
4.356960071276607,
3.080836011758712,
7.546476210000001
],
[
1.4523200237588691,
1.0269453372529045,
2.5154920700000005
]
] | [
[
4.356960071276607,
0,
2.5154920700000005
],
[
1.4523200237588691,
4.107781349011616,
2.5154920700000005
],
[
0,
0,
5.03098414
]
] | [
20,
58,
46,
46
] | [
1,
1,
1
] | -0.654514 | 0 | 0.038869 | 225 | 225 | [
"Ca",
"Ce",
"Pd"
] |
mp-1189752 | mp-1189752 | U(WC)4 | # generated using pymatgen
data_U(WC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41447100
_cell_length_b 8.41447100
_cell_length_c 3.13134600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(WC)4
_chemical_formula_sum 'U2 W8 C8'
_cell_volume 221.70969979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
W W2 1 0.36175500 0.82518200 0.00000000 1
W W3 1 0.63824500 0.17481800 0.00000000 1
W W4 1 0.17481800 0.36175500 0.00000000 1
W W5 1 0.82518200 0.63824500 0.00000000 1
W W6 1 0.12124400 0.65966600 0.50000000 1
W W7 1 0.87875600 0.34033400 0.50000000 1
W W8 1 0.34033400 0.12124400 0.50000000 1
W W9 1 0.65966600 0.87875600 0.50000000 1
C C10 1 0.20898700 0.89942700 0.50000000 1
C C11 1 0.79101300 0.10057300 0.50000000 1
C C12 1 0.10057300 0.20898700 0.50000000 1
C C13 1 0.89942700 0.79101300 0.50000000 1
C C14 1 0.28017400 0.58990900 0.00000000 1
C C15 1 0.71982600 0.41009100 0.00000000 1
C C16 1 0.41009100 0.28017400 0.00000000 1
C C17 1 0.58990900 0.71982600 0.00000000 1
| # generated using pymatgen
data_U(WC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41447100
_cell_length_b 8.41447100
_cell_length_c 3.13134600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(WC)4
_chemical_formula_sum 'U2 W8 C8'
_cell_volume 221.70969979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.82518200 0.36175500 0.00000000 1.0
W W3 1 0.17481800 0.63824500 0.00000000 1.0
W W4 1 0.36175500 0.17481800 0.00000000 1.0
W W5 1 0.63824500 0.82518200 0.00000000 1.0
W W6 1 0.65966600 0.12124400 0.50000000 1.0
W W7 1 0.34033400 0.87875600 0.50000000 1.0
W W8 1 0.12124400 0.34033400 0.50000000 1.0
W W9 1 0.87875600 0.65966600 0.50000000 1.0
C C10 1 0.89942700 0.20898700 0.50000000 1.0
C C11 1 0.10057300 0.79101300 0.50000000 1.0
C C12 1 0.20898700 0.10057300 0.50000000 1.0
C C13 1 0.79101300 0.89942700 0.50000000 1.0
C C14 1 0.58990900 0.28017400 0.00000000 1.0
C C15 1 0.41009100 0.71982600 0.00000000 1.0
C C16 1 0.28017400 0.41009100 0.00000000 1.0
C C17 1 0.71982600 0.58990900 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.5656729999999999,
4.2072355,
4.2072355
],
[
3.131346,
3.0439769566050003,
6.9434700087220005
],
[
3.1313459999999997,
5.370494043395,
1.4710009912780007
],
[
3.131346,
1.4710009912780002,
3.0439769566050003
],
[
3.1... | [
[
3.131346,
0,
1.9173964279614341e-16
],
[
-5.152377488334115e-16,
8.414471,
5.152377488334115e-16
],
[
0,
0,
8.414471
]
] | [
92,
92,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.120713 | 0 | 0.070866 | 83 | 83 | [
"C",
"U",
"W"
] |
mp-1225384 | mp-1225384 | Dy4CrSe7 | # generated using pymatgen
data_Dy4CrSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82561935
_cell_length_b 6.82561935
_cell_length_c 11.95306715
_cell_angle_alpha 75.06703733
_cell_angle_beta 75.06703733
_cell_angle_gamma 33.90968824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4CrSe7
_chemical_formula_sum 'Dy4 Cr1 Se7'
_cell_volume 299.19052726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69369200 0.69369200 0.20777100 1
Dy Dy1 1 0.30690500 0.30690500 0.80116600 1
Dy Dy2 1 0.99849400 0.99849400 0.00777900 1
Dy Dy3 1 0.11314400 0.11314400 0.56244900 1
Cr Cr4 1 0.88433700 0.88433700 0.42517200 1
Se Se5 1 0.74750400 0.74750400 0.63369300 1
Se Se6 1 0.27313100 0.27313100 0.35179300 1
Se Se7 1 0.33549700 0.33549700 0.05124500 1
Se Se8 1 0.66006000 0.66006000 0.94856100 1
Se Se9 1 0.03027800 0.03027800 0.23114900 1
Se Se10 1 0.96521000 0.96521000 0.78488300 1
Se Se11 1 0.49174800 0.49174800 0.49433900 1
| # generated using pymatgen
data_Dy4CrSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05788601
_cell_length_b 3.98094600
_cell_length_c 11.95306715
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62845554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4CrSe7
_chemical_formula_sum 'Dy8 Cr2 Se14'
_cell_volume 598.38105524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69369200 0.00000000 0.79222900 1.0
Dy Dy1 1 0.80690500 0.50000000 0.19883400 1.0
Dy Dy2 1 0.99849400 0.00000000 0.99222100 1.0
Dy Dy3 1 0.61314400 0.50000000 0.43755100 1.0
Dy Dy4 1 0.19369200 0.50000000 0.79222900 1.0
Dy Dy5 1 0.30690500 0.00000000 0.19883400 1.0
Dy Dy6 1 0.49849400 0.50000000 0.99222100 1.0
Dy Dy7 1 0.11314400 0.00000000 0.43755100 1.0
Cr Cr8 1 0.88433700 0.00000000 0.57482800 1.0
Cr Cr9 1 0.38433700 0.50000000 0.57482800 1.0
Se Se10 1 0.74750400 0.00000000 0.36630700 1.0
Se Se11 1 0.77313100 0.50000000 0.64820700 1.0
Se Se12 1 0.83549700 0.50000000 0.94875500 1.0
Se Se13 1 0.66006000 0.00000000 0.05143900 1.0
Se Se14 1 0.53027800 0.50000000 0.76885100 1.0
Se Se15 1 0.96521000 0.00000000 0.21511700 1.0
Se Se16 1 0.99174800 0.50000000 0.50566100 1.0
Se Se17 1 0.24750400 0.50000000 0.36630700 1.0
Se Se18 1 0.27313100 0.00000000 0.64820700 1.0
Se Se19 1 0.33549700 0.00000000 0.94875500 1.0
Se Se20 1 0.16006000 0.50000000 0.05143900 1.0
Se Se21 1 0.03027800 0.00000000 0.76885100 1.0
Se Se22 1 0.46521000 0.50000000 0.21511700 1.0
Se Se23 1 0.49174800 0.00000000 0.50566100 1.0
| [
[
-1.7169913462099449e-15,
3.851860310008039,
1.4059795788364344
],
[
1.99047300124132,
2.4281930819991717,
8.897127171149473
],
[
-8.623049391711893e-18,
0.01893813294746647,
0.08768514752929005
],
[
1.9904730012413188,
4.864761194903396,
5.36212018024237... | [
[
3.9809460024826424,
0,
2.4376263897594096e-16
],
[
-1.990473001241324,
6.287560739530207,
-1.7588850699071132
],
[
0,
0,
11.95306715
]
] | [
66,
66,
66,
66,
24,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.851871 | 0 | 0.046488 | 8 | 8 | [
"Cr",
"Dy",
"Se"
] |
mp-1018651 | mp-1018651 | Ba2H3I | # generated using pymatgen
data_Ba2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53675964
_cell_length_b 4.53675964
_cell_length_c 8.16797900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H3I
_chemical_formula_sum 'Ba2 H3 I1'
_cell_volume 145.59176438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.68447000 1
Ba Ba1 1 0.33333300 0.66666700 0.31553000 1
H H2 1 0.66666700 0.33333300 0.35594600 1
H H3 1 0.33333300 0.66666700 0.64405400 1
H H4 1 0.00000000 0.00000000 0.50000000 1
I I5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ba2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53675964
_cell_length_b 4.53675964
_cell_length_c 8.16797900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H3I
_chemical_formula_sum 'Ba2 H3 I1'
_cell_volume 145.59175650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.68447000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.31553000 1.0
H H2 1 0.66666667 0.33333333 0.35594600 1.0
H H3 1 0.33333333 0.66666667 0.64405400 1.0
H H4 1 0.00000000 0.00000000 0.50000000 1.0
I I5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
9.423291778038146e-16,
2.6192993309107226,
2.5772424138700005
],
[
2.2683799979471875,
1.3096496654553609,
5.590736586130002
],
[
9.423291778038146e-16,
2.6192993309107226,
5.2606195468660015
],
[
2.2683799979471875,
1.3096496654553609,
2.907359453134002... | [
[
4.536759995894373,
0,
1.285159511301643e-15
],
[
-2.2683799979471853,
3.9289489963660835,
2.777964085813449e-16
],
[
0,
0,
8.167979
]
] | [
56,
56,
1,
1,
1,
53
] | [
1,
1,
1
] | -1.015178 | 2.376 | 0 | 164 | 164 | [
"Ba",
"H",
"I"
] |
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