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-865846 | mp-865846 | LuHfRu2 | # generated using pymatgen
data_LuHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64151397
_cell_length_b 4.64151397
_cell_length_c 4.64151397
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHfRu2
_chemical_formula_sum 'Lu1 Hf1 Ru2'
_cell_volume 70.70725652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LuHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56409201
_cell_length_b 6.56409201
_cell_length_c 6.56409201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHfRu2
_chemical_formula_sum 'Lu4 Hf4 Ru8'
_cell_volume 282.82902689
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.6797793400269083,
1.8948901434166374,
4.641513969999999
],
[
4.019669010040363,
2.8423352151249563,
6.962270955
],
[
1.339889670013454,
0.9474450717083178,
2.320756984999999
]
] | [
[
4.019669010040363,
0,
2.3207569850000005
],
[
1.3398896700134542,
3.789780286833275,
2.320756985
],
[
0,
0,
4.641513969999999
]
] | [
71,
72,
44,
44
] | [
1,
1,
1
] | -0.667927 | 0 | 0 | 225 | 225 | [
"Lu",
"Hf",
"Ru"
] |
mp-1027641 | mp-1027641 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22229223
_cell_length_b 3.22229223
_cell_length_c 36.38148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 327.14544795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09391500 1
Mo Mo1 1 0.33333300 0.66666700 0.46965100 1
Mo Mo2 1 0.66666700 0.33333300 0.28178800 1
W W3 1 0.66666700 0.33333300 0.65754500 1
Se Se4 1 0.33333300 0.66666700 0.70488600 1
Se Se5 1 0.33333300 0.66666700 0.61020100 1
S S6 1 0.33333300 0.66666700 0.32453800 1
S S7 1 0.66666700 0.33333300 0.05117600 1
S S8 1 0.66666700 0.33333300 0.42692300 1
S S9 1 0.66666700 0.33333300 0.13666600 1
S S10 1 0.66666700 0.33333300 0.51239700 1
S S11 1 0.33333300 0.66666700 0.23906300 1
| # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22229223
_cell_length_b 3.22229223
_cell_length_c 36.38148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 327.14546304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09391500 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46965100 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28178800 1.0
W W3 1 0.66666667 0.33333333 0.65754500 1.0
Se Se4 1 0.33333333 0.66666667 0.70488600 1.0
Se Se5 1 0.33333333 0.66666667 0.61020100 1.0
S S6 1 0.33333333 0.66666667 0.32453800 1.0
S S7 1 0.66666667 0.33333333 0.05117600 1.0
S S8 1 0.66666667 0.33333333 0.42692300 1.0
S S9 1 0.66666667 0.33333333 0.13666600 1.0
S S10 1 0.66666667 0.33333333 0.51239700 1.0
S S11 1 0.33333333 0.66666667 0.23906300 1.0
| [
[
1.6111459983516911,
0.9301956656480465,
32.964717836225
],
[
1.6111459983516911,
0.9301956656480465,
19.294884188264998
],
[
6.208999241899223e-16,
1.860391331296093,
26.12961910482
],
[
6.208999241899223e-16,
1.860391331296093,
12.459021445675003
],
... | [
[
3.2222919967033814,
0,
9.12801032345139e-16
],
[
-1.6111459983516903,
2.790586996944139,
1.9730849326934433e-16
],
[
0,
0,
36.381485
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.108127 | 0.6233 | 0.050641 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1225361 | mp-1225361 | Dy2(B2Rh3)3 | # generated using pymatgen
data_Dy2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61697745
_cell_length_b 5.61697745
_cell_length_c 8.57639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999347
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2(B2Rh3)3
_chemical_formula_sum 'Dy2 B6 Rh9'
_cell_volume 234.33682533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.70677800 1
Dy Dy1 1 0.00000000 0.00000000 0.29322200 1
B B2 1 0.66666700 0.33333300 0.00000000 1
B B3 1 0.33333300 0.66666700 0.00000000 1
B B4 1 0.66666700 0.33333300 0.66703300 1
B B5 1 0.33333300 0.66666700 0.66703300 1
B B6 1 0.33333300 0.66666700 0.33296700 1
B B7 1 0.66666700 0.33333300 0.33296700 1
Rh Rh8 1 0.50000000 0.50000000 0.83568800 1
Rh Rh9 1 0.50000000 0.00000000 0.83568800 1
Rh Rh10 1 0.00000000 0.50000000 0.83568800 1
Rh Rh11 1 0.50000000 0.50000000 0.16431200 1
Rh Rh12 1 0.50000000 0.00000000 0.16431200 1
Rh Rh13 1 0.00000000 0.50000000 0.16431200 1
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1
Rh Rh15 1 0.50000000 0.00000000 0.50000000 1
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61697745
_cell_length_b 5.61697745
_cell_length_c 8.57639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2(B2Rh3)3
_chemical_formula_sum 'Dy2 B6 Rh9'
_cell_volume 234.33681029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.70677800 1.0
Dy Dy1 1 0.00000000 0.00000000 0.29322200 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
B B3 1 0.33333333 0.66666667 0.00000000 1.0
B B4 1 0.66666667 0.33333333 0.66703300 1.0
B B5 1 0.33333333 0.66666667 0.66703300 1.0
B B6 1 0.33333333 0.66666667 0.33296700 1.0
B B7 1 0.66666667 0.33333333 0.33296700 1.0
Rh Rh8 1 0.50000000 0.50000000 0.83568800 1.0
Rh Rh9 1 0.50000000 0.00000000 0.83568800 1.0
Rh Rh10 1 0.00000000 0.50000000 0.83568800 1.0
Rh Rh11 1 0.50000000 0.50000000 0.16431200 1.0
Rh Rh12 1 0.50000000 0.00000000 0.16431200 1.0
Rh Rh13 1 0.00000000 0.50000000 0.16431200 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
2.51478622858
],
[
0,
0,
6.06160377142
],
[
1.4174661281736703e-17,
3.2429633360950665,
8.57639
],
[
2.808489002200403,
1.6214816680475326,
8.576390000000002
],
[
1.4174661281736703e-17,
3.2429633360950665,
2.85565484913
],
[
... | [
[
5.6169780044008055,
0,
1.5911603685582943e-15
],
[
-2.8084890022004028,
4.864445004142599,
3.439406727512681e-16
],
[
0,
0,
8.57639
]
] | [
66,
66,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.635739 | 0 | 0 | 191 | 191 | [
"B",
"Dy",
"Rh"
] |
mp-979043 | mp-979043 | Tm2CoCu | # generated using pymatgen
data_Tm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74151301
_cell_length_b 4.74151301
_cell_length_c 4.74151301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoCu
_chemical_formula_sum 'Tm2 Co1 Cu1'
_cell_volume 75.37647797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70551200
_cell_length_b 6.70551200
_cell_length_c 6.70551200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoCu
_chemical_formula_sum 'Tm8 Co4 Cu4'
_cell_volume 301.50591255
_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
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.106270719034421,
2.903571870816999,
7.1122695149999995
],
[
1.3687569063448068,
0.9678572902723328,
2.370756505
],
[
2.737513812689614,
1.9357145805446665,
4.741513009999999
],
[
0,
0,
0
]
] | [
[
4.10627071903442,
0,
2.3707565049999997
],
[
1.3687569063448077,
3.871429161089331,
2.3707565049999997
],
[
0,
0,
4.74151301
]
] | [
69,
69,
27,
29
] | [
1,
1,
1
] | -0.247941 | 0 | 0.017468 | 225 | 225 | [
"Co",
"Cu",
"Tm"
] |
mp-756297 | mp-756297 | ZnIn2O4 | # generated using pymatgen
data_ZnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40296504
_cell_length_b 6.40296504
_cell_length_c 6.40296504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIn2O4
_chemical_formula_sum 'Zn2 In4 O8'
_cell_volume 185.62154968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.75000000 0.75000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.12500000 0.12500000 0.62500000 1
In In3 1 0.12500000 0.62500000 0.12500000 1
In In4 1 0.62500000 0.12500000 0.12500000 1
In In5 1 0.12500000 0.12500000 0.12500000 1
O O6 1 0.88110500 0.88110500 0.88110500 1
O O7 1 0.35668500 0.88110500 0.88110500 1
O O8 1 0.88110500 0.35668500 0.88110500 1
O O9 1 0.88110500 0.88110500 0.35668500 1
O O10 1 0.36889500 0.36889500 0.89331500 1
O O11 1 0.36889500 0.89331500 0.36889500 1
O O12 1 0.36889500 0.36889500 0.36889500 1
O O13 1 0.89331500 0.36889500 0.36889500 1
| # generated using pymatgen
data_ZnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05516000
_cell_length_b 9.05516000
_cell_length_c 9.05516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIn2O4
_chemical_formula_sum 'Zn8 In16 O32'
_cell_volume 742.48619847
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.00000000 0.00000000 0.00000000 1.0
In In8 1 0.12500000 0.37500000 0.87500000 1.0
In In9 1 0.37500000 0.37500000 0.62500000 1.0
In In10 1 0.37500000 0.12500000 0.87500000 1.0
In In11 1 0.12500000 0.12500000 0.62500000 1.0
In In12 1 0.12500000 0.87500000 0.37500000 1.0
In In13 1 0.37500000 0.87500000 0.12500000 1.0
In In14 1 0.37500000 0.62500000 0.37500000 1.0
In In15 1 0.12500000 0.62500000 0.12500000 1.0
In In16 1 0.62500000 0.37500000 0.37500000 1.0
In In17 1 0.87500000 0.37500000 0.12500000 1.0
In In18 1 0.87500000 0.12500000 0.37500000 1.0
In In19 1 0.62500000 0.12500000 0.12500000 1.0
In In20 1 0.62500000 0.87500000 0.87500000 1.0
In In21 1 0.87500000 0.87500000 0.62500000 1.0
In In22 1 0.87500000 0.62500000 0.87500000 1.0
In In23 1 0.62500000 0.62500000 0.62500000 1.0
O O24 1 0.38110500 0.38110500 0.38110500 1.0
O O25 1 0.11889500 0.38110500 0.11889500 1.0
O O26 1 0.11889500 0.11889500 0.38110500 1.0
O O27 1 0.38110500 0.11889500 0.11889500 1.0
O O28 1 0.36889500 0.63110500 0.13110500 1.0
O O29 1 0.13110500 0.13110500 0.86889500 1.0
O O30 1 0.36889500 0.36889500 0.86889500 1.0
O O31 1 0.13110500 0.86889500 0.13110500 1.0
O O32 1 0.38110500 0.88110500 0.88110500 1.0
O O33 1 0.11889500 0.88110500 0.61889500 1.0
O O34 1 0.11889500 0.61889500 0.88110500 1.0
O O35 1 0.38110500 0.61889500 0.61889500 1.0
O O36 1 0.36889500 0.13110500 0.63110500 1.0
O O37 1 0.13110500 0.63110500 0.36889500 1.0
O O38 1 0.36889500 0.86889500 0.36889500 1.0
O O39 1 0.13110500 0.36889500 0.63110500 1.0
O O40 1 0.88110500 0.38110500 0.88110500 1.0
O O41 1 0.61889500 0.38110500 0.61889500 1.0
O O42 1 0.61889500 0.11889500 0.88110500 1.0
O O43 1 0.88110500 0.11889500 0.61889500 1.0
O O44 1 0.86889500 0.63110500 0.63110500 1.0
O O45 1 0.63110500 0.13110500 0.36889500 1.0
O O46 1 0.86889500 0.36889500 0.36889500 1.0
O O47 1 0.63110500 0.86889500 0.63110500 1.0
O O48 1 0.88110500 0.88110500 0.38110500 1.0
O O49 1 0.61889500 0.88110500 0.11889500 1.0
O O50 1 0.61889500 0.61889500 0.38110500 1.0
O O51 1 0.88110500 0.61889500 0.11889500 1.0
O O52 1 0.86889500 0.13110500 0.13110500 1.0
O O53 1 0.63110500 0.63110500 0.86889500 1.0
O O54 1 0.86889500 0.86889500 0.86889500 1.0
O O55 1 0.63110500 0.36889500 0.13110500 1.0
| [
[
1.8483767947278817,
1.3069997657399424,
3.201482520000001
],
[
3.696753589455762,
2.6139995314798816,
6.402965039999999
],
[
5.545130384183644,
1.9604996486099109,
9.604447559999997
],
[
6.469318781547583,
4.574499180089791,
11.205188819999996
],
[
... | [
[
5.5451303841836435,
0,
3.2014825199999986
],
[
1.8483767947278802,
5.227999062959761,
3.2014825199999986
],
[
0,
0,
6.402965039999999
]
] | [
30,
30,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.908589 | 1.187 | 0.029569 | 227 | 227 | [
"Zn",
"In",
"O"
] |
mp-18922 | mp-18922 | Mn5O8 | # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98537477
_cell_length_b 5.98537477
_cell_length_c 4.94467995
_cell_angle_alpha 73.11347227
_cell_angle_beta 73.11347227
_cell_angle_gamma 58.13726698
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O8
_chemical_formula_sum 'Mn5 O8'
_cell_volume 141.89762700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72076800 0.72076800 0.34371900 1
Mn Mn1 1 0.27923200 0.27923200 0.65628100 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.25929100 0.74070900 0.00000000 1
Mn Mn4 1 0.74070900 0.25929100 0.00000000 1
O O5 1 0.11421200 0.66259600 0.39471300 1
O O6 1 0.33740400 0.88578800 0.60528700 1
O O7 1 0.66259600 0.11421200 0.39471300 1
O O8 1 0.88578800 0.33740400 0.60528700 1
O O9 1 0.10333800 0.10333800 0.09176600 1
O O10 1 0.89666200 0.89666200 0.90823400 1
O O11 1 0.60536000 0.60536000 0.06737300 1
O O12 1 0.39464000 0.39464000 0.93262700 1
| # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46289401
_cell_length_b 5.81607200
_cell_length_c 4.94467995
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.41081729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O8
_chemical_formula_sum 'Mn10 O16'
_cell_volume 283.79525408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27923200 0.00000000 0.34371900 1.0
Mn Mn1 1 0.22076800 0.50000000 0.65628100 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.74070900 0.00000000 1.0
Mn Mn4 1 0.00000000 0.25929100 0.00000000 1.0
Mn Mn5 1 0.77923200 0.50000000 0.34371900 1.0
Mn Mn6 1 0.72076800 0.00000000 0.65628100 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.24070900 0.00000000 1.0
Mn Mn9 1 0.50000000 0.75929100 0.00000000 1.0
O O10 1 0.11159600 0.77419200 0.39471300 1.0
O O11 1 0.38840400 0.27419200 0.60528700 1.0
O O12 1 0.11159600 0.22580800 0.39471300 1.0
O O13 1 0.38840400 0.72580800 0.60528700 1.0
O O14 1 0.39666200 0.50000000 0.09176600 1.0
O O15 1 0.10333800 0.00000000 0.90823400 1.0
O O16 1 0.39464000 0.00000000 0.06737300 1.0
O O17 1 0.10536000 0.50000000 0.93262700 1.0
O O18 1 0.61159600 0.27419200 0.39471300 1.0
O O19 1 0.88840400 0.77419200 0.60528700 1.0
O O20 1 0.61159600 0.72580800 0.39471300 1.0
O O21 1 0.88840400 0.22580800 0.60528700 1.0
O O22 1 0.89666200 0.00000000 0.09176600 1.0
O O23 1 0.60333800 0.50000000 0.90823400 1.0
O O24 1 0.89464000 0.50000000 0.06737300 1.0
O O25 1 0.60536000 0.00000000 0.93262700 1.0
| [
[
2.4868938629611494,
3.611459503535854,
-0.3366001298941762
],
[
1.3867693389266644,
1.399111864138424,
2.059879015386189
],
[
2.3657374023999136,
0,
-0.7181584051371329
],
[
4.096086030218473,
3.711375307178647,
-3.529396802570852
],
[
-0.2224228... | [
[
4.731474804799827,
0,
-1.4363168102742658
],
[
-0.8578116029120136,
5.010571367674278,
-2.8257790742337225
],
[
0,
0,
5.98537477
]
] | [
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.956561 | 0.629 | 0.009338 | 12 | 12 | [
"Mn",
"O"
] |
mp-1222911 | mp-1222911 | LaCeAl2O6 | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79529700
_cell_length_b 3.79529700
_cell_length_c 7.60617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La1 Ce1 Al2 O6'
_cell_volume 109.56149805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.00000000 0.00000000 0.75105100 1
Al Al3 1 0.00000000 0.00000000 0.24894900 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.75104500 1
O O7 1 0.00000000 0.50000000 0.24895500 1
O O8 1 0.50000000 0.00000000 0.75104500 1
O O9 1 0.50000000 0.00000000 0.24895500 1
| # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79529700
_cell_length_b 3.79529700
_cell_length_c 7.60617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeAl2O6
_chemical_formula_sum 'La1 Ce1 Al2 O6'
_cell_volume 109.56149805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.75105100 1.0
Al Al3 1 0.00000000 0.00000000 0.24894900 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.75104500 1.0
O O7 1 0.00000000 0.50000000 0.24895500 1.0
O O8 1 0.50000000 0.00000000 0.75104500 1.0
O O9 1 0.50000000 0.00000000 0.24895500 1.0
| [
[
1.8976484999999998,
1.8976485,
3.8030885000000003
],
[
1.8976484999999998,
1.8976485,
2.323949161431776e-16
],
[
0,
0,
5.712626842027
],
[
0,
0,
1.8935501579729999
],
[
0,
0,
0
],
[
0,
0,
3.8030885
],
[
-1.16197458... | [
[
3.795297,
0,
2.323949161431776e-16
],
[
-2.323949161431776e-16,
3.795297,
2.323949161431776e-16
],
[
0,
0,
7.606177
]
] | [
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.659208 | 0 | 0.012444 | 123 | 123 | [
"Al",
"Ce",
"La",
"O"
] |
mp-1188086 | mp-1188086 | Ho5Ir3 | # generated using pymatgen
data_Ho5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18842600
_cell_length_b 8.28165199
_cell_length_c 8.28060916
_cell_angle_alpha 120.00416711
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ir3
_chemical_formula_sum 'Ho10 Ir6'
_cell_volume 367.51228337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.33333500 0.66669500 1
Ho Ho1 1 0.50000100 0.66664100 0.33330500 1
Ho Ho2 1 0.00000100 0.66666500 0.33330500 1
Ho Ho3 1 0.00000100 0.33335900 0.66669500 1
Ho Ho4 1 0.75001000 0.25925700 0.00000000 1
Ho Ho5 1 0.74998900 0.74075200 0.74074700 1
Ho Ho6 1 0.74998900 0.00000500 0.25925300 1
Ho Ho7 1 0.25001000 0.74074300 0.00000000 1
Ho Ho8 1 0.24998900 0.25924800 0.25925300 1
Ho Ho9 1 0.24998900 0.99999500 0.74074700 1
Ir Ir10 1 0.75000600 0.60954700 0.00000000 1
Ir Ir11 1 0.75000200 0.39042600 0.39042900 1
Ir Ir12 1 0.75000200 0.99999700 0.60957100 1
Ir Ir13 1 0.25000600 0.39045300 0.00000000 1
Ir Ir14 1 0.25000200 0.60957400 0.60957100 1
Ir Ir15 1 0.25000200 0.00000300 0.39042900 1
| # generated using pymatgen
data_Ho5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28060909
_cell_length_b 8.28060909
_cell_length_c 6.18842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Ir3
_chemical_formula_sum 'Ho10 Ir6'
_cell_volume 367.48143199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Ho Ho1 1 0.33333333 0.66666667 0.50000000 1.0
Ho Ho2 1 0.33333333 0.66666667 0.00000000 1.0
Ho Ho3 1 0.66666667 0.33333333 0.00000000 1.0
Ho Ho4 1 0.25926750 0.25926750 0.75000000 1.0
Ho Ho5 1 0.00000000 0.74073250 0.75000000 1.0
Ho Ho6 1 0.74073250 0.00000000 0.75000000 1.0
Ho Ho7 1 0.74073250 0.74073250 0.25000000 1.0
Ho Ho8 1 0.00000000 0.25926750 0.25000000 1.0
Ho Ho9 1 0.25926750 0.00000000 0.25000000 1.0
Ir Ir10 1 0.60955750 0.60955750 0.75000000 1.0
Ir Ir11 1 0.00000000 0.39044250 0.75000000 1.0
Ir Ir12 1 0.39044250 0.00000000 0.75000000 1.0
Ir Ir13 1 0.39044250 0.39044250 0.25000000 1.0
Ir Ir14 1 0.00000000 0.60955750 0.25000000 1.0
Ir Ir15 1 0.60955750 0.00000000 0.25000000 1.0
| [
[
3.0942068115739993,
4.781213218846082,
0.0006953539341066484
],
[
3.0942068115740002,
2.3906066094230405,
4.140652256967052
],
[
6.188419811574,
2.3906066094230405,
4.140652256967052
],
[
6.188419811574,
4.781213218846082,
0.0006953539341061731
],
[
... | [
[
6.188426,
0,
3.7893180463301293e-16
],
[
-4.391473098375651e-16,
7.171819828269123,
-4.13926154909884
],
[
0,
0,
8.28060916
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.799082 | 0 | 0.037872 | 193 | 193 | [
"Ho",
"Ir"
] |
mp-978521 | mp-978521 | SmZn2Cd | # generated using pymatgen
data_SmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88207028
_cell_length_b 4.88207028
_cell_length_c 4.88207028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2Cd
_chemical_formula_sum 'Sm1 Zn2 Cd1'
_cell_volume 82.28053044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90429000
_cell_length_b 6.90429000
_cell_length_c 6.90429000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2Cd
_chemical_formula_sum 'Sm4 Zn8 Cd4'
_cell_volume 329.12212209
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
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
| [
[
0,
0,
0
],
[
4.227996885541006,
2.9896452686016484,
7.323105419999999
],
[
1.4093322951803355,
0.9965484228672166,
2.44103514
],
[
2.8186645903606706,
1.9930968457344322,
4.882070279999999
]
] | [
[
4.227996885541006,
0,
2.44103514
],
[
1.4093322951803355,
3.9861936914688645,
2.44103514
],
[
0,
0,
4.882070279999999
]
] | [
62,
30,
30,
48
] | [
1,
1,
1
] | -0.330872 | 0 | 0.006296 | 225 | 225 | [
"Cd",
"Sm",
"Zn"
] |
mp-18795 | mp-18795 | Mn3TeO6 | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32829101
_cell_length_b 6.32328295
_cell_length_c 6.32047780
_cell_angle_alpha 90.53028354
_cell_angle_beta 90.51476612
_cell_angle_gamma 90.63944787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn6 Te2 O12'
_cell_volume 252.88052393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74835800 0.56220400 0.05063900 1
Mn Mn1 1 0.43777000 0.94881600 0.25111000 1
Mn Mn2 1 0.94920900 0.25203700 0.43824400 1
Mn Mn3 1 0.56210000 0.05100300 0.74833600 1
Mn Mn4 1 0.05105900 0.74801800 0.56221400 1
Mn Mn5 1 0.25151400 0.43795000 0.94951700 1
Te Te6 1 0.49999600 0.50000500 0.50006100 1
Te Te7 1 0.00001100 0.99999700 0.00000500 1
O O8 1 0.43128300 0.79520900 0.56508400 1
O O9 1 0.79533400 0.56448000 0.43032200 1
O O10 1 0.56459700 0.43006900 0.79540200 1
O O11 1 0.56870800 0.20478200 0.43496600 1
O O12 1 0.20460400 0.43559600 0.56966400 1
O O13 1 0.43545400 0.56994700 0.20466200 1
O O14 1 0.91570000 0.04435700 0.70457500 1
O O15 1 0.04428500 0.70461100 0.91560700 1
O O16 1 0.70479900 0.91538400 0.04472100 1
O O17 1 0.08426900 0.95556100 0.29536400 1
O O18 1 0.95574400 0.29537000 0.08434600 1
O O19 1 0.29520400 0.08460400 0.95515900 1
| # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98995773
_cell_length_b 8.98995773
_cell_length_c 10.84564282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn18 Te6 O36'
_cell_volume 759.10391097
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.22484733 0.26353167 0.21289267 1.0
Mn Mn1 1 0.93019833 0.37201767 0.12044067 1.0
Mn Mn2 1 0.62798233 0.55818067 0.12044067 1.0
Mn Mn3 1 0.73646833 0.96131567 0.21289267 1.0
Mn Mn4 1 0.03868433 0.77515267 0.21289267 1.0
Mn Mn5 1 0.44181933 0.06980167 0.12044067 1.0
Mn Mn6 1 0.89151400 0.59686500 0.54622600 1.0
Mn Mn7 1 0.59686500 0.70535100 0.45377400 1.0
Mn Mn8 1 0.29464900 0.89151400 0.45377400 1.0
Mn Mn9 1 0.40313500 0.29464900 0.54622600 1.0
Mn Mn10 1 0.70535100 0.10848600 0.54622600 1.0
Mn Mn11 1 0.10848600 0.40313500 0.45377400 1.0
Mn Mn12 1 0.55818067 0.93019833 0.87955933 1.0
Mn Mn13 1 0.26353167 0.03868433 0.78710733 1.0
Mn Mn14 1 0.96131567 0.22484733 0.78710733 1.0
Mn Mn15 1 0.06980167 0.62798233 0.87955933 1.0
Mn Mn16 1 0.37201767 0.44181933 0.87955933 1.0
Mn Mn17 1 0.77515267 0.73646833 0.78710733 1.0
Te Te18 1 0.33333333 0.66666667 0.16666667 1.0
Te Te19 1 0.66666667 0.33333333 0.33333333 1.0
Te Te20 1 1.00000000 0.00000000 0.50000000 1.0
Te Te21 1 0.33333333 0.66666667 0.66666667 1.0
Te Te22 1 0.66666667 0.33333333 0.83333333 1.0
Te Te23 1 0.00000000 1.00000000 0.00000000 1.0
O O24 1 0.13530067 0.63451833 0.06943433 1.0
O O25 1 0.36548167 0.50078233 0.06943433 1.0
O O26 1 0.49921767 0.86469933 0.06943433 1.0
O O27 1 0.53136600 0.69881500 0.26389900 1.0
O O28 1 0.30118500 0.83255100 0.26389900 1.0
O O29 1 0.16744900 0.46863400 0.26389900 1.0
O O30 1 0.84383800 0.81632400 0.11174900 1.0
O O31 1 0.18367600 0.02751400 0.11174900 1.0
O O32 1 0.97248600 0.15616200 0.11174900 1.0
O O33 1 0.82282867 0.51700933 0.22158433 1.0
O O34 1 0.48299067 0.30581933 0.22158433 1.0
O O35 1 0.69418067 0.17717133 0.22158433 1.0
O O36 1 0.80196733 0.96785167 0.40276767 1.0
O O37 1 0.03214833 0.83411567 0.40276767 1.0
O O38 1 0.16588433 0.19803267 0.40276767 1.0
O O39 1 0.19803267 0.03214833 0.59723233 1.0
O O40 1 0.96785167 0.16588433 0.59723233 1.0
O O41 1 0.83411567 0.80196733 0.59723233 1.0
O O42 1 0.51050467 0.14965733 0.44508233 1.0
O O43 1 0.85034267 0.36084733 0.44508233 1.0
O O44 1 0.63915267 0.48949533 0.44508233 1.0
O O45 1 0.48949533 0.85034267 0.55491767 1.0
O O46 1 0.14965733 0.63915267 0.55491767 1.0
O O47 1 0.36084733 0.51050467 0.55491767 1.0
O O48 1 0.46863400 0.30118500 0.73610100 1.0
O O49 1 0.69881500 0.16744900 0.73610100 1.0
O O50 1 0.83255100 0.53136600 0.73610100 1.0
O O51 1 0.86469933 0.36548167 0.93056567 1.0
O O52 1 0.63451833 0.49921767 0.93056567 1.0
O O53 1 0.50078233 0.13530067 0.93056567 1.0
O O54 1 0.17717133 0.48299067 0.77841567 1.0
O O55 1 0.51700933 0.69418067 0.77841567 1.0
O O56 1 0.30581933 0.82282867 0.77841567 1.0
O O57 1 0.15616200 0.18367600 0.88825100 1.0
O O58 1 0.81632400 0.97248600 0.88825100 1.0
O O59 1 0.02751400 0.84383800 0.88825100 1.0
| [
[
5.9742734789809395,
2.7680144152113293,
1.5076596411013332
],
[
4.7301236034411716,
0.323616592723956,
3.5118175336084674
],
[
3.506174455901075,
4.729080133314858,
0.23673781653129375
],
[
1.5344310302028252,
6.000140193131747,
2.6898978659851562
],
... | [
[
6.32022271105391,
0,
-0.056784707194868764
],
[
-0.05915877305391476,
6.322612393012567,
-0.07056934926280548
],
[
0,
0,
6.32829101
]
] | [
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.920253 | 1.1017 | 0 | 148 | 148 | [
"Mn",
"O",
"Te"
] |
mp-861978 | mp-861978 | Hf2ReIr | # generated using pymatgen
data_Hf2ReIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62748921
_cell_length_b 4.62748921
_cell_length_c 4.62748921
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReIr
_chemical_formula_sum 'Hf2 Re1 Ir1'
_cell_volume 70.06824605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.75000000 0.75000000 1
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Hf2ReIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54425800
_cell_length_b 6.54425800
_cell_length_c 6.54425800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReIr
_chemical_formula_sum 'Hf8 Re4 Ir4'
_cell_volume 280.27298428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.75000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.3358410705327946,
0.9445822795612361,
2.3137446050000015
],
[
4.007523211598384,
2.833746838683709,
6.941233815000001
],
[
0,
0,
0
],
[
2.671682141065589,
1.889164559122473,
4.627489210000001
]
] | [
[
4.007523211598383,
0,
2.3137446050000006
],
[
1.3358410705327946,
3.7783291182449443,
2.3137446050000006
],
[
0,
0,
4.62748921
]
] | [
72,
72,
75,
77
] | [
1,
1,
1
] | -0.748597 | 0 | 0 | 225 | 225 | [
"Hf",
"Re",
"Ir"
] |
mp-558500 | mp-558500 | K2Ag2GeS4 | # generated using pymatgen
data_K2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.65172276
_cell_length_b 11.13340135
_cell_length_c 7.53179542
_cell_angle_alpha 82.93945297
_cell_angle_beta 60.84650873
_cell_angle_gamma 36.21403830
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ag2GeS4
_chemical_formula_sum 'K4 Ag4 Ge2 S8'
_cell_volume 466.37250732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31290300 0.31290300 0.68709700 1
K K1 1 0.68709700 0.68709700 0.31290300 1
K K2 1 0.56290300 0.56290300 0.93709700 1
K K3 1 0.93709700 0.93709700 0.56290300 1
Ag Ag4 1 0.17523400 0.17523400 0.32476600 1
Ag Ag5 1 0.92523400 0.92523400 0.07476600 1
Ag Ag6 1 0.07476600 0.07476600 0.92523400 1
Ag Ag7 1 0.32476600 0.32476600 0.17523400 1
Ge Ge8 1 0.50000000 0.50000000 0.50000000 1
Ge Ge9 1 0.75000000 0.75000000 0.75000000 1
S S10 1 0.90201100 0.71928800 0.39568000 1
S S11 1 0.98302200 0.39568000 0.71928800 1
S S12 1 0.53071200 0.34798900 0.26697800 1
S S13 1 0.39568000 0.98302200 0.90201100 1
S S14 1 0.26697800 0.85432000 0.53071200 1
S S15 1 0.71928800 0.90201100 0.98302200 1
S S16 1 0.85432000 0.26697800 0.34798900 1
S S17 1 0.34798900 0.53071200 0.85432000 1
| # generated using pymatgen
data_K2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42097800
_cell_length_b 13.62654800
_cell_length_c 21.32091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ag2GeS4
_chemical_formula_sum 'K16 Ag16 Ge8 S32'
_cell_volume 1865.49002928
_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
K K0 1 0.50000000 0.00000000 0.18709700 1.0
K K1 1 0.00000000 0.00000000 0.31290300 1.0
K K2 1 0.75000000 0.25000000 0.43709700 1.0
K K3 1 0.75000000 0.25000000 0.06290300 1.0
K K4 1 0.50000000 0.50000000 0.68709700 1.0
K K5 1 0.00000000 0.50000000 0.81290300 1.0
K K6 1 0.75000000 0.75000000 0.93709700 1.0
K K7 1 0.75000000 0.75000000 0.56290300 1.0
K K8 1 0.00000000 0.00000000 0.68709700 1.0
K K9 1 0.50000000 0.00000000 0.81290300 1.0
K K10 1 0.25000000 0.25000000 0.93709700 1.0
K K11 1 0.25000000 0.25000000 0.56290300 1.0
K K12 1 0.00000000 0.50000000 0.18709700 1.0
K K13 1 0.50000000 0.50000000 0.31290300 1.0
K K14 1 0.25000000 0.75000000 0.43709700 1.0
K K15 1 0.25000000 0.75000000 0.06290300 1.0
Ag Ag16 1 0.25000000 0.25000000 0.32476600 1.0
Ag Ag17 1 0.00000000 0.00000000 0.07476600 1.0
Ag Ag18 1 0.50000000 0.00000000 0.42523400 1.0
Ag Ag19 1 0.25000000 0.25000000 0.17523400 1.0
Ag Ag20 1 0.25000000 0.75000000 0.82476600 1.0
Ag Ag21 1 0.00000000 0.50000000 0.57476600 1.0
Ag Ag22 1 0.50000000 0.50000000 0.92523400 1.0
Ag Ag23 1 0.25000000 0.75000000 0.67523400 1.0
Ag Ag24 1 0.75000000 0.25000000 0.82476600 1.0
Ag Ag25 1 0.50000000 0.00000000 0.57476600 1.0
Ag Ag26 1 0.00000000 0.00000000 0.92523400 1.0
Ag Ag27 1 0.75000000 0.25000000 0.67523400 1.0
Ag Ag28 1 0.75000000 0.75000000 0.32476600 1.0
Ag Ag29 1 0.50000000 0.50000000 0.07476600 1.0
Ag Ag30 1 0.00000000 0.50000000 0.42523400 1.0
Ag Ag31 1 0.75000000 0.75000000 0.17523400 1.0
Ge Ge32 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge33 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge34 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge35 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge36 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge37 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge38 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge39 1 0.25000000 0.75000000 0.25000000 1.0
S S40 1 0.55748400 0.35115450 0.18935050 1.0
S S41 1 0.55748400 0.14884550 0.31064950 1.0
S S42 1 0.30748400 0.10115450 0.06064950 1.0
S S43 1 0.94251600 0.35115450 0.31064950 1.0
S S44 1 0.19251600 0.10115450 0.43935050 1.0
S S45 1 0.94251600 0.14884550 0.18935050 1.0
S S46 1 0.30748400 0.39884550 0.43935050 1.0
S S47 1 0.19251600 0.39884550 0.06064950 1.0
S S48 1 0.55748400 0.85115450 0.68935050 1.0
S S49 1 0.55748400 0.64884550 0.81064950 1.0
S S50 1 0.30748400 0.60115450 0.56064950 1.0
S S51 1 0.94251600 0.85115450 0.81064950 1.0
S S52 1 0.19251600 0.60115450 0.93935050 1.0
S S53 1 0.94251600 0.64884550 0.68935050 1.0
S S54 1 0.30748400 0.89884550 0.93935050 1.0
S S55 1 0.19251600 0.89884550 0.56064950 1.0
S S56 1 0.05748400 0.35115450 0.68935050 1.0
S S57 1 0.05748400 0.14884550 0.81064950 1.0
S S58 1 0.80748400 0.10115450 0.56064950 1.0
S S59 1 0.44251600 0.35115450 0.81064950 1.0
S S60 1 0.69251600 0.10115450 0.93935050 1.0
S S61 1 0.44251600 0.14884550 0.68935050 1.0
S S62 1 0.80748400 0.39884550 0.93935050 1.0
S S63 1 0.69251600 0.39884550 0.56064950 1.0
S S64 1 0.05748400 0.85115450 0.18935050 1.0
S S65 1 0.05748400 0.64884550 0.31064950 1.0
S S66 1 0.80748400 0.60115450 0.06064950 1.0
S S67 1 0.44251600 0.85115450 0.31064950 1.0
S S68 1 0.69251600 0.60115450 0.43935050 1.0
S S69 1 0.44251600 0.64884550 0.18935050 1.0
S S70 1 0.80748400 0.89884550 0.43935050 1.0
S S71 1 0.69251600 0.89884550 0.06064950 1.0
| [
[
1.9237956899085509,
0,
4.74541962320643
],
[
4.224421776554061,
0,
8.239570359593342
],
[
1.9237956886415106,
3.4066370009819744,
10.312120303573685
],
[
4.224421775287019,
3.4066370009819757,
2.6728696822011804
],
[
5.688539838098025,
3.4066... | [
[
6.14821746646261,
0,
1.8515886250403473
],
[
3.074108730697223,
6.8132740019639515,
0.9257943154952692
],
[
0,
0,
11.13340135775942
]
] | [
19,
19,
19,
19,
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.893818 | 1.6796 | 0 | 70 | 70 | [
"Ag",
"Ge",
"K",
"S"
] |
mp-862762 | mp-862762 | Pr3Co | # generated using pymatgen
data_Pr3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54024600
_cell_length_b 7.17678000
_cell_length_c 10.08341000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Co
_chemical_formula_sum 'Pr12 Co4'
_cell_volume 473.29415768
_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 0.64831500 0.95293700 0.75000000 1
Pr Pr1 1 0.67511000 0.67044100 0.07108500 1
Pr Pr2 1 0.67511000 0.67044100 0.42891500 1
Pr Pr3 1 0.82489000 0.17044100 0.07108500 1
Pr Pr4 1 0.82489000 0.17044100 0.42891500 1
Pr Pr5 1 0.85168500 0.45293700 0.75000000 1
Pr Pr6 1 0.14831500 0.54706300 0.25000000 1
Pr Pr7 1 0.17511000 0.82955900 0.57108500 1
Pr Pr8 1 0.17511000 0.82955900 0.92891500 1
Pr Pr9 1 0.32489000 0.32955900 0.57108500 1
Pr Pr10 1 0.32489000 0.32955900 0.92891500 1
Pr Pr11 1 0.35168500 0.04706300 0.25000000 1
Co Co12 1 0.56216900 0.38559300 0.25000000 1
Co Co13 1 0.93783100 0.88559300 0.25000000 1
Co Co14 1 0.06216900 0.11440700 0.75000000 1
Co Co15 1 0.43783100 0.61440700 0.75000000 1
| # generated using pymatgen
data_Pr3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54024600
_cell_length_b 7.17678000
_cell_length_c 10.08341000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Co
_chemical_formula_sum 'Pr12 Co4'
_cell_volume 473.29415768
_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 0.64831500 0.95293700 0.75000000 1.0
Pr Pr1 1 0.67511000 0.67044100 0.07108500 1.0
Pr Pr2 1 0.67511000 0.67044100 0.42891500 1.0
Pr Pr3 1 0.82489000 0.17044100 0.07108500 1.0
Pr Pr4 1 0.82489000 0.17044100 0.42891500 1.0
Pr Pr5 1 0.85168500 0.45293700 0.75000000 1.0
Pr Pr6 1 0.14831500 0.54706300 0.25000000 1.0
Pr Pr7 1 0.17511000 0.82955900 0.57108500 1.0
Pr Pr8 1 0.17511000 0.82955900 0.92891500 1.0
Pr Pr9 1 0.32489000 0.32955900 0.57108500 1.0
Pr Pr10 1 0.32489000 0.32955900 0.92891500 1.0
Pr Pr11 1 0.35168500 0.04706300 0.25000000 1.0
Co Co12 1 0.56216900 0.38559300 0.25000000 1.0
Co Co13 1 0.93783100 0.88559300 0.25000000 1.0
Co Co14 1 0.06216900 0.11440700 0.75000000 1.0
Co Co15 1 0.43783100 0.61440700 0.75000000 1.0
| [
[
4.24013958549,
6.83901920286,
7.562557500000001
],
[
4.41538547706,
4.81160755998,
0.7167791998500006
],
[
4.41538547706,
4.81160755998,
4.324925800150001
],
[
5.39498352294,
1.2232175599800001,
0.7167791998500004
],
[
5.39498352294,
1.223217... | [
[
6.540246,
0,
4.00474566476814e-16
],
[
-4.394510327592371e-16,
7.17678,
4.394510327592371e-16
],
[
0,
0,
10.08341
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.045013 | 0 | 0 | 62 | 62 | [
"Co",
"Pr"
] |
mp-1868 | mp-1868 | VS | # generated using pymatgen
data_VS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20809400
_cell_length_b 5.79284800
_cell_length_c 5.84974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS
_chemical_formula_sum 'V4 S4'
_cell_volume 108.71164783
_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 0.25000000 0.80225600 0.98969600 1
V V1 1 0.25000000 0.69774400 0.48969600 1
V V2 1 0.75000000 0.30225600 0.51030400 1
V V3 1 0.75000000 0.19774400 0.01030400 1
S S4 1 0.75000000 0.92316300 0.71977600 1
S S5 1 0.25000000 0.07683700 0.28022400 1
S S6 1 0.25000000 0.42316300 0.78022400 1
S S7 1 0.75000000 0.57683700 0.21977600 1
| # generated using pymatgen
data_VS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20809400
_cell_length_b 5.79284800
_cell_length_c 5.84974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS
_chemical_formula_sum 'V4 S4'
_cell_volume 108.71164783
_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 0.25000000 0.80225600 0.98969600 1.0
V V1 1 0.25000000 0.69774400 0.48969600 1.0
V V2 1 0.75000000 0.30225600 0.51030400 1.0
V V3 1 0.75000000 0.19774400 0.01030400 1.0
S S4 1 0.75000000 0.92316300 0.71977600 1.0
S S5 1 0.25000000 0.07683700 0.28022400 1.0
S S6 1 0.25000000 0.42316300 0.78022400 1.0
S S7 1 0.75000000 0.57683700 0.21977600 1.0
| [
[
0.8020234999999997,
4.647347065088,
5.789468237824001
],
[
0.8020234999999998,
4.041924934912,
2.8645962378240006
],
[
2.4060705000000002,
1.750923065088,
2.985147762176
],
[
2.4060705000000002,
1.145500934912,
0.060275762176000225
],
[
2.4060705... | [
[
3.208094,
0,
1.9643910242319146e-16
],
[
-3.5470963805735736e-16,
5.792848,
3.5470963805735736e-16
],
[
0,
0,
5.849744
]
] | [
23,
23,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.14598 | 0 | 0.062815 | 62 | 62 | [
"V",
"S"
] |
mp-557873 | mp-557873 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93388067
_cell_length_b 7.18389734
_cell_length_c 7.00450095
_cell_angle_alpha 122.92115518
_cell_angle_beta 83.64618444
_cell_angle_gamma 109.08100450
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 196.24951180
_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
Si Si0 1 0.89625400 0.42259700 0.94907300 1
Si Si1 1 0.04448600 0.95917500 0.20083500 1
Si Si2 1 0.31002100 0.13632400 0.88909700 1
Si Si3 1 0.55655600 0.13020400 0.50309700 1
O O4 1 0.39047800 0.98212800 0.62286100 1
O O5 1 0.02738600 0.70084000 0.13504700 1
O O6 1 0.11016100 0.97003700 0.97299600 1
O O7 1 0.30617900 0.16204100 0.40009700 1
O O8 1 0.14572200 0.30567900 0.90333800 1
O O9 1 0.62082500 0.30047200 0.04452400 1
O O10 1 0.73874600 0.99925800 0.29190200 1
O O11 1 0.77623300 0.37674700 0.71038600 1
| # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93388067
_cell_length_b 6.78052799
_cell_length_c 7.18389734
_cell_angle_alpha 60.12874985
_cell_angle_beta 70.91899550
_cell_angle_gamma 76.58347006
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 196.24951168
_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
Si Si0 1 0.10374600 0.94907300 0.47352400 1.0
Si Si1 1 0.95551400 0.20083500 0.75834000 1.0
Si Si2 1 0.68997900 0.88909700 0.24722700 1.0
Si Si3 1 0.44344400 0.50309700 0.62710700 1.0
O O4 1 0.60952200 0.62286100 0.35926700 1.0
O O5 1 0.97261400 0.13504700 0.56579300 1.0
O O6 1 0.88983900 0.97299600 0.99704100 1.0
O O7 1 0.69382100 0.40009700 0.76194400 1.0
O O8 1 0.85427800 0.90333800 0.40234100 1.0
O O9 1 0.37917500 0.04452400 0.25594800 1.0
O O10 1 0.26125400 0.29190200 0.70735600 1.0
O O11 1 0.22376700 0.71038600 0.66636100 1.0
| [
[
-0.60462729161913,
3.299116744514649,
1.8410096816856383
],
[
4.606714536771274,
0.23326245463707485,
1.044411849793603
],
[
1.7180155478305545,
4.934799357529203,
2.218517707615484
],
[
0.4973122816987359,
4.969767299289861,
-0.32671159670239297
],
... | [
[
4.903574052030489,
0,
-0.5460219611452796
],
[
-1.9282086951766524,
5.713715973963851,
-3.100164644252946
],
[
0,
0,
7.00450095
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.20731 | 5.6607 | 0.059869 | 1 | 1 | [
"O",
"Si"
] |
mp-1220631 | mp-1220631 | Nb3S4 | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31109219
_cell_length_b 3.31109219
_cell_length_c 13.10691500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000370
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S4
_chemical_formula_sum 'Nb3 S4'
_cell_volume 124.44390854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.24529200 1
Nb Nb1 1 0.00000000 0.00000000 0.75470800 1
Nb Nb2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.33333300 0.66666700 0.37132600 1
S S4 1 0.66666700 0.33333300 0.62867400 1
S S5 1 0.66666700 0.33333300 0.87537400 1
S S6 1 0.33333300 0.66666700 0.12462600 1
| # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31109219
_cell_length_b 3.31109219
_cell_length_c 13.10691500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S4
_chemical_formula_sum 'Nb3 S4'
_cell_volume 124.44391354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.24529200 1.0
Nb Nb1 1 0.00000000 0.00000000 0.75470800 1.0
Nb Nb2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.33333333 0.66666667 0.37132600 1.0
S S4 1 0.66666667 0.33333333 0.62867400 1.0
S S5 1 0.66666667 0.33333333 0.87537400 1.0
S S6 1 0.33333333 0.66666667 0.12462600 1.0
| [
[
0,
0,
9.89189360582
],
[
0,
0,
3.2150213941799994
],
[
0,
0,
6.5534575
],
[
1.6555460024127888,
0.9558300014225005,
8.239976680710003
],
[
-2.323226800591251e-16,
1.911660002845001,
4.866938319290002
],
[
-2.323226800591251e-16,
... | [
[
3.311092004825577,
0,
9.37956027351527e-16
],
[
-1.6555460024127888,
2.8674900042675007,
2.02745922608265e-16
],
[
0,
0,
13.106915
]
] | [
41,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.328176 | 0 | 0.059226 | 164 | 164 | [
"Nb",
"S"
] |
mp-862848 | mp-862848 | Pa3Al | # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53027375
_cell_length_b 5.53027375
_cell_length_c 5.53027375
_cell_angle_alpha 131.87152094
_cell_angle_beta 131.87152094
_cell_angle_gamma 70.43202144
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Al
_chemical_formula_sum 'Pa3 Al1'
_cell_volume 91.90178299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.75000000 0.25000000 0.50000000 1
Pa Pa1 1 0.25000000 0.75000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51005600
_cell_length_b 4.51005600
_cell_length_c 9.03628800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Al
_chemical_formula_sum 'Pa6 Al2'
_cell_volume 183.80356582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.00000000 0.75000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa3 1 0.00000000 0.50000000 0.25000000 1.0
Pa Pa4 1 0.50000000 0.00000000 0.25000000 1.0
Pa Pa5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.8832469454171177,
1.0088401089189096,
0.9261135250231591
],
[
0.4135771108417559,
3.026520326756729,
0.9261135253666088
],
[
1.6484120281294365,
2.0176802178378193,
-1.839023349805116
],
[
0,
0,
0
]
] | [
[
4.1180818627047975,
0,
-1.8390233501485658
],
[
-0.8212578064459246,
4.0353604356756385,
-1.8390233494616663
],
[
0,
0,
5.53027375
]
] | [
91,
91,
91,
13
] | [
1,
1,
1
] | -0.101092 | 0 | 0 | 139 | 139 | [
"Al",
"Pa"
] |
mp-1105042 | mp-1105042 | Dy5(CoB3)2 | # generated using pymatgen
data_Dy5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39013042
_cell_length_b 5.39013042
_cell_length_c 8.39797955
_cell_angle_alpha 71.28153297
_cell_angle_beta 71.28153297
_cell_angle_gamma 59.99999479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5(CoB3)2
_chemical_formula_sum 'Dy5 Co2 B6'
_cell_volume 196.25888503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Dy Dy1 1 0.25075700 0.25075700 0.24772900 1
Dy Dy2 1 0.74924300 0.74924300 0.75227100 1
Dy Dy3 1 0.41689300 0.41689300 0.74932000 1
Dy Dy4 1 0.58310700 0.58310700 0.25068000 1
Co Co5 1 0.11983000 0.11983000 0.64051000 1
Co Co6 1 0.88017000 0.88017000 0.35949000 1
B B7 1 0.16850000 0.83150000 0.50000000 1
B B8 1 0.83150000 0.50000000 0.50000000 1
B B9 1 0.50000000 0.16850000 0.50000000 1
B B10 1 0.16850000 0.50000000 0.50000000 1
B B11 1 0.50000000 0.83150000 0.50000000 1
B B12 1 0.83150000 0.16850000 0.50000000 1
| # generated using pymatgen
data_Dy5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39013021
_cell_length_b 5.39013021
_cell_length_c 23.40030001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5(CoB3)2
_chemical_formula_sum 'Dy15 Co6 B18'
_cell_volume 588.77663898
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.08257633 1.0
Dy Dy2 1 0.00000000 0.00000000 0.25075700 1.0
Dy Dy3 1 0.33333333 0.66666667 0.24977333 1.0
Dy Dy4 1 0.33333333 0.66666667 0.08356000 1.0
Dy Dy5 1 0.66666667 0.33333333 0.33333333 1.0
Dy Dy6 1 0.33333333 0.66666667 0.41590967 1.0
Dy Dy7 1 0.66666667 0.33333333 0.58409033 1.0
Dy Dy8 1 0.00000000 0.00000000 0.58310667 1.0
Dy Dy9 1 0.00000000 0.00000000 0.41689333 1.0
Dy Dy10 1 0.33333333 0.66666667 0.66666667 1.0
Dy Dy11 1 0.00000000 0.00000000 0.74924300 1.0
Dy Dy12 1 0.33333333 0.66666667 0.91742367 1.0
Dy Dy13 1 0.66666667 0.33333333 0.91644000 1.0
Dy Dy14 1 0.66666667 0.33333333 0.75022667 1.0
Co Co15 1 0.66666667 0.33333333 0.21350333 1.0
Co Co16 1 0.00000000 0.00000000 0.11983000 1.0
Co Co17 1 0.33333333 0.66666667 0.54683667 1.0
Co Co18 1 0.66666667 0.33333333 0.45316333 1.0
Co Co19 1 0.00000000 0.00000000 0.88017000 1.0
Co Co20 1 0.33333333 0.66666667 0.78649667 1.0
B B21 1 0.33333333 0.99816667 0.16666667 1.0
B B22 1 0.66483333 0.66666667 0.16666667 1.0
B B23 1 0.00183333 0.33516667 0.16666667 1.0
B B24 1 0.00183333 0.66666667 0.16666667 1.0
B B25 1 0.66483333 0.99816667 0.16666667 1.0
B B26 1 0.33333333 0.33516667 0.16666667 1.0
B B27 1 0.00000000 0.33150000 0.50000000 1.0
B B28 1 0.33150000 0.00000000 0.50000000 1.0
B B29 1 0.66850000 0.66850000 0.50000000 1.0
B B30 1 0.66850000 0.00000000 0.50000000 1.0
B B31 1 0.33150000 0.33150000 0.50000000 1.0
B B32 1 0.00000000 0.66850000 0.50000000 1.0
B B33 1 0.66666667 0.66483333 0.83333333 1.0
B B34 1 0.99816667 0.33333333 0.83333333 1.0
B B35 1 0.33516667 0.00183333 0.83333333 1.0
B B36 1 0.33516667 0.33333333 0.83333333 1.0
B B37 1 0.99816667 0.66483333 0.83333333 1.0
B B38 1 0.66666667 0.00183333 0.83333333 1.0
| [
[
0,
0,
0
],
[
5.517787472457524,
3.429880095001395,
8.909624561940126
],
[
1.8466957091771716,
1.147913885057672,
2.9479376439967004
],
[
4.2942816945934625,
2.6693437143303025,
4.122512377349356
],
[
3.070201487041233,
1.9084502657287652,
... | [
[
5.105029667523457,
0,
1.7297913279684125
],
[
2.259453514111239,
4.577793980059067,
1.7297913279684125
],
[
0,
0,
8.39797955
]
] | [
66,
66,
66,
66,
66,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.532359 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Dy"
] |
mp-20222 | mp-20222 | Sr2NbInO6 | # generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85139400
_cell_length_b 5.79715100
_cell_length_c 10.05942299
_cell_angle_alpha 54.73701641
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbInO6
_chemical_formula_sum 'Sr4 Nb2 In2 O12'
_cell_volume 278.61784666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03405300 0.24191800 0.25080800 1
Sr Sr1 1 0.53405300 0.75808200 0.24919200 1
Sr Sr2 1 0.46594700 0.24191800 0.75080800 1
Sr Sr3 1 0.96594700 0.75808200 0.74919200 1
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.51938100 0.66405100 0.76034000 1
O O9 1 0.01938100 0.33594900 0.73966000 1
O O10 1 0.48061900 0.33594900 0.23966000 1
O O11 1 0.98061900 0.66405100 0.26034000 1
O O12 1 0.79541500 0.81396400 0.46170800 1
O O13 1 0.29541500 0.18603600 0.03829200 1
O O14 1 0.20458500 0.18603600 0.53829200 1
O O15 1 0.70458500 0.81396400 0.96170800 1
O O16 1 0.22406500 0.74406400 0.95862100 1
O O17 1 0.72406500 0.25593600 0.54137900 1
O O18 1 0.77593500 0.25593600 0.04137900 1
O O19 1 0.27593500 0.74406400 0.45862100 1
| # generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79715100
_cell_length_b 5.85139400
_cell_length_c 10.05942299
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26298359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbInO6
_chemical_formula_sum 'Sr4 Nb2 In2 O12'
_cell_volume 278.61784680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75808200 0.96594700 0.25080800 1.0
Sr Sr1 1 0.24191800 0.46594700 0.24919200 1.0
Sr Sr2 1 0.75808200 0.53405300 0.75080800 1.0
Sr Sr3 1 0.24191800 0.03405300 0.74919200 1.0
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.33594900 0.48061900 0.76034000 1.0
O O9 1 0.66405100 0.98061900 0.73966000 1.0
O O10 1 0.66405100 0.51938100 0.23966000 1.0
O O11 1 0.33594900 0.01938100 0.26034000 1.0
O O12 1 0.18603600 0.20458500 0.46170800 1.0
O O13 1 0.81396400 0.70458500 0.03829200 1.0
O O14 1 0.81396400 0.79541500 0.53829200 1.0
O O15 1 0.18603600 0.29541500 0.96170800 1.0
O O16 1 0.25593600 0.77593500 0.95862100 1.0
O O17 1 0.74406400 0.27593500 0.54137900 1.0
O O18 1 0.74406400 0.22406500 0.04137900 1.0
O O19 1 0.25593600 0.72406500 0.45862100 1.0
| [
[
2.856404708273518,
0.199257519882,
6.149951712439711
],
[
0.04216844219298654,
3.124954519882,
6.1668081714965215
],
[
5.7549778587400215,
2.726439480118,
2.0394442724355195
],
[
2.94074159265949,
5.652136480118,
2.05630073149233
],
[
2.898573150... | [
[
5.79714630093301,
0,
-0.007381218038171914
],
[
-3.5829454663250137e-16,
5.851394,
3.5829454663250137e-16
],
[
0,
0,
8.213633661970212
]
] | [
38,
38,
38,
38,
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.983587 | 3.41 | 0 | 14 | 14 | [
"In",
"Nb",
"O",
"Sr"
] |
mp-1218763 | mp-1218763 | Sr2MnSbO6 | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77457662
_cell_length_b 5.77457662
_cell_length_c 5.77457662
_cell_angle_alpha 122.80141970
_cell_angle_beta 122.80141970
_cell_angle_gamma 85.21263594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr2 Mn1 Sb1 O6'
_cell_volume 129.89841091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23350400 0.23350400 0.00000000 1
O O5 1 0.76649600 0.76649600 0.00000000 1
O O6 1 0.20449300 0.30357200 0.50806500 1
O O7 1 0.79550700 0.69642800 0.49193500 1
O O8 1 0.30357200 0.79550700 0.09907900 1
O O9 1 0.69642800 0.20449300 0.90092100 1
| # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52836000
_cell_length_b 5.52836000
_cell_length_c 8.50043599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr4 Mn2 Sb2 O12'
_cell_volume 259.79682120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.23350400 1.0
O O9 1 0.50000000 0.50000000 0.26649600 1.0
O O10 1 0.20449300 0.69642800 0.00000000 1.0
O O11 1 0.79550700 0.30357200 0.00000000 1.0
O O12 1 0.30357200 0.20449300 0.00000000 1.0
O O13 1 0.69642800 0.79550700 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.73350400 1.0
O O15 1 0.00000000 0.00000000 0.76649600 1.0
O O16 1 0.70449300 0.19642800 0.50000000 1.0
O O17 1 0.29550700 0.80357200 0.50000000 1.0
O O18 1 0.80357200 0.70449300 0.50000000 1.0
O O19 1 0.19642800 0.29550700 0.50000000 1.0
| [
[
0.1313758882416624,
3.4758386530644083,
0.24096752734371618
],
[
3.27968445875758,
1.1586128843548025,
0.24096752709073688
],
[
1.7055301734996215,
2.317225768709605,
-2.6463207827827735
],
[
0,
0,
0
],
[
0.7964962352657112,
1.082162971793535... | [
[
4.8538387440155395,
0,
-2.646320783035753
],
[
-1.4427783970162966,
4.634451537419211,
-2.6463207825297945
],
[
0,
0,
5.77457662
]
] | [
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.587777 | 0.9533 | 0 | 87 | 87 | [
"Mn",
"O",
"Sb",
"Sr"
] |
mp-753878 | mp-753878 | LiMnOF2 | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68815909
_cell_length_b 9.95505264
_cell_length_c 6.85028856
_cell_angle_alpha 90.30528181
_cell_angle_beta 90.00082647
_cell_angle_gamma 89.99961494
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li4 Mn4 O4 F8'
_cell_volume 251.51037676
_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 0.25002700 0.78393500 0.44572200 1
Li Li1 1 0.25005100 0.71662200 0.94630500 1
Li Li2 1 0.74995000 0.28338700 0.05365500 1
Li Li3 1 0.74996700 0.21606100 0.55424700 1
Mn Mn4 1 0.25001100 0.47564400 0.33801200 1
Mn Mn5 1 0.24998800 0.02449400 0.83850800 1
Mn Mn6 1 0.75000000 0.97551000 0.16155300 1
Mn Mn7 1 0.75000200 0.52436900 0.66199000 1
O O8 1 0.25000200 0.93513200 0.09071400 1
O O9 1 0.25000200 0.56467000 0.59159100 1
O O10 1 0.75001100 0.43532900 0.40840800 1
O O11 1 0.74998000 0.06485100 0.90933500 1
F F12 1 0.24997100 0.36302300 0.11403000 1
F F13 1 0.24996800 0.13612000 0.61523100 1
F F14 1 0.25002600 0.65982700 0.21574000 1
F F15 1 0.25002400 0.83985800 0.71505500 1
F F16 1 0.74999600 0.16015600 0.28492100 1
F F17 1 0.74997400 0.34015900 0.78423100 1
F F18 1 0.75001200 0.86385500 0.38480600 1
F F19 1 0.75003700 0.63699800 0.88594600 1
| # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68815909
_cell_length_b 6.85028856
_cell_length_c 9.95505264
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li4 Mn4 O4 F8'
_cell_volume 251.51394723
_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 0.55396650 0.78365650 1.0
Li Li1 1 0.75000000 0.05396650 0.71634350 1.0
Li Li2 1 0.25000000 0.94603350 0.28365650 1.0
Li Li3 1 0.25000000 0.44603350 0.21634350 1.0
Mn Mn4 1 0.75000000 0.66167650 0.47536550 1.0
Mn Mn5 1 0.75000000 0.16167650 0.02463450 1.0
Mn Mn6 1 0.25000000 0.83832350 0.97536550 1.0
Mn Mn7 1 0.25000000 0.33832350 0.52463450 1.0
O O8 1 0.75000000 0.90897450 0.93485350 1.0
O O9 1 0.75000000 0.40897450 0.56514650 1.0
O O10 1 0.25000000 0.59102550 0.43485350 1.0
O O11 1 0.25000000 0.09102550 0.06514650 1.0
F F12 1 0.75000000 0.88565850 0.36274450 1.0
F F13 1 0.75000000 0.38565850 0.13725550 1.0
F F14 1 0.75000000 0.78394850 0.65954850 1.0
F F15 1 0.75000000 0.28394850 0.84045150 1.0
F F16 1 0.25000000 0.71605150 0.15954850 1.0
F F17 1 0.25000000 0.21605150 0.34045150 1.0
F F18 1 0.25000000 0.61434150 0.86274450 1.0
F F19 1 0.25000000 0.11434150 0.63725550 1.0
| [
[
2.765965103327925,
3.7969103453789934,
2.130726252263185
],
[
2.7659259287403475,
0.36782102301575165,
2.8191016631468635
],
[
0.9221309015431517,
6.482644306282557,
7.099385359888198
],
[
0.9221175449563119,
3.053493332197421,
7.787890515123834
],
[... | [
[
3.6881590899167103,
0,
0.00002478651222342768
],
[
-0.00009856753141999115,
6.850191321645443,
-0.0364993480046947
],
[
0,
0,
9.95505264
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.631461 | 0.6405 | 0.067164 | 62 | 62 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1106135 | mp-1106135 | Ho3Al2 | # generated using pymatgen
data_Ho3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20221600
_cell_length_b 8.20221600
_cell_length_c 7.57874200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Al2
_chemical_formula_sum 'Ho12 Al8'
_cell_volume 509.87007897
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.25000000 1
Ho Ho1 1 0.50000000 0.00000000 0.75000000 1
Ho Ho2 1 0.50000000 0.00000000 0.25000000 1
Ho Ho3 1 0.00000000 0.50000000 0.75000000 1
Ho Ho4 1 0.14996500 0.85003500 0.50000000 1
Ho Ho5 1 0.85003500 0.14996500 0.50000000 1
Ho Ho6 1 0.35003500 0.35003500 0.00000000 1
Ho Ho7 1 0.64996500 0.64996500 0.00000000 1
Ho Ho8 1 0.20120400 0.79879600 0.00000000 1
Ho Ho9 1 0.79879600 0.20120400 0.00000000 1
Ho Ho10 1 0.29879600 0.29879600 0.50000000 1
Ho Ho11 1 0.70120400 0.70120400 0.50000000 1
Al Al12 1 0.38057100 0.61942900 0.30382300 1
Al Al13 1 0.61942900 0.38057100 0.30382300 1
Al Al14 1 0.11942900 0.11942900 0.80382300 1
Al Al15 1 0.88057100 0.88057100 0.80382300 1
Al Al16 1 0.38057100 0.61942900 0.69617700 1
Al Al17 1 0.61942900 0.38057100 0.69617700 1
Al Al18 1 0.11942900 0.11942900 0.19617700 1
Al Al19 1 0.88057100 0.88057100 0.19617700 1
| # generated using pymatgen
data_Ho3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20221600
_cell_length_b 8.20221600
_cell_length_c 7.57874200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Al2
_chemical_formula_sum 'Ho12 Al8'
_cell_volume 509.87007897
_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 0.50000000 0.00000000 0.25000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.75000000 1.0
Ho Ho2 1 0.00000000 0.50000000 0.25000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.75000000 1.0
Ho Ho4 1 0.85003500 0.14996500 0.50000000 1.0
Ho Ho5 1 0.14996500 0.85003500 0.50000000 1.0
Ho Ho6 1 0.35003500 0.35003500 0.00000000 1.0
Ho Ho7 1 0.64996500 0.64996500 0.00000000 1.0
Ho Ho8 1 0.79879600 0.20120400 0.00000000 1.0
Ho Ho9 1 0.20120400 0.79879600 0.00000000 1.0
Ho Ho10 1 0.29879600 0.29879600 0.50000000 1.0
Ho Ho11 1 0.70120400 0.70120400 0.50000000 1.0
Al Al12 1 0.61942900 0.38057100 0.30382300 1.0
Al Al13 1 0.38057100 0.61942900 0.30382300 1.0
Al Al14 1 0.11942900 0.11942900 0.80382300 1.0
Al Al15 1 0.88057100 0.88057100 0.80382300 1.0
Al Al16 1 0.61942900 0.38057100 0.69617700 1.0
Al Al17 1 0.38057100 0.61942900 0.69617700 1.0
Al Al18 1 0.11942900 0.11942900 0.19617700 1.0
Al Al19 1 0.88057100 0.88057100 0.19617700 1.0
| [
[
1.8946854999999996,
8.202216,
4.101108000000001
],
[
5.6840565000000005,
4.101108,
5.991685192027656e-16
],
[
1.8946854999999998,
4.101108,
3.671364659061753e-16
],
[
5.6840565,
8.202216,
4.101108000000001
],
[
3.789371,
1.2300453224399999,
... | [
[
7.578742,
0,
4.640641065931805e-16
],
[
-5.022408785157604e-16,
8.202216,
5.022408785157604e-16
],
[
0,
0,
8.202216
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.323556 | 0 | 0.016993 | 136 | 136 | [
"Al",
"Ho"
] |
mp-1183040 | mp-1183040 | ZrSe | # generated using pymatgen
data_ZrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56814680
_cell_length_b 3.56814680
_cell_length_c 3.67981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe
_chemical_formula_sum 'Zr1 Se1'
_cell_volume 40.57348693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.00000000 1
Se Se1 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_ZrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56814680
_cell_length_b 3.56814680
_cell_length_c 3.67981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe
_chemical_formula_sum 'Zr1 Se1'
_cell_volume 40.57349305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.00000000 1.0
Se Se1 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
1.7840730017083253,
1.030035334395308,
3.679818000000001
],
[
-7.990904171387129e-18,
2.060070668790616,
1.8399090000000005
]
] | [
[
3.56814600341665,
0,
1.0107734987422106e-15
],
[
-1.7840730017083255,
3.090106003185924,
2.1848597787539355e-16
],
[
0,
0,
3.679818
]
] | [
40,
34
] | [
1,
1,
1
] | -1.582322 | 0 | 0 | 187 | 187 | [
"Se",
"Zr"
] |
mp-30765 | mp-30765 | LiPt7 | # generated using pymatgen
data_LiPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56399840
_cell_length_b 5.56399840
_cell_length_c 5.56399840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt7
_chemical_formula_sum 'Li1 Pt7'
_cell_volume 121.79963638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.00000000 1
Pt Pt4 1 0.00000000 0.50000000 0.50000000 1
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86868200
_cell_length_b 7.86868200
_cell_length_c 7.86868200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt7
_chemical_formula_sum 'Li4 Pt28'
_cell_volume 487.19854519
_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
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.75000000 0.75000000 0.00000000 1.0
Pt Pt6 1 0.75000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.75000000 0.00000000 0.25000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.00000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt12 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt13 1 0.75000000 0.50000000 0.25000000 1.0
Pt Pt14 1 0.75000000 0.50000000 0.75000000 1.0
Pt Pt15 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt16 1 0.00000000 0.75000000 0.75000000 1.0
Pt Pt17 1 0.00000000 0.75000000 0.25000000 1.0
Pt Pt18 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt19 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt20 1 0.25000000 0.00000000 0.25000000 1.0
Pt Pt21 1 0.25000000 0.00000000 0.75000000 1.0
Pt Pt22 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt23 1 0.50000000 0.25000000 0.75000000 1.0
Pt Pt24 1 0.50000000 0.25000000 0.25000000 1.0
Pt Pt25 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt26 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt27 1 0.25000000 0.50000000 0.75000000 1.0
Pt Pt28 1 0.25000000 0.50000000 0.25000000 1.0
Pt Pt29 1 0.25000000 0.75000000 0.00000000 1.0
Pt Pt30 1 0.50000000 0.75000000 0.25000000 1.0
Pt Pt31 1 0.50000000 0.75000000 0.75000000 1.0
| [
[
3.2123759740106466,
2.2714928349436687,
5.563998399999998
],
[
0,
0,
0
],
[
4.015469967513308,
4.542985669887338,
9.736997199999998
],
[
4.015469967513308,
4.542985669887338,
6.954997999999998
],
[
0.8030939935026612,
2.271492834943669,
6... | [
[
4.818563961015971,
0,
2.7819991999999996
],
[
1.6061879870053224,
4.542985669887338,
2.781999199999999
],
[
0,
0,
5.563998399999999
]
] | [
3,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.22167 | 0 | 0 | 225 | 225 | [
"Li",
"Pt"
] |
mp-1274023 | mp-1274023 | La2ZnFeO6 | # generated using pymatgen
data_La2ZnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53722294
_cell_length_b 5.53806470
_cell_length_c 5.53921521
_cell_angle_alpha 61.31362289
_cell_angle_beta 61.33205804
_cell_angle_gamma 61.33856436
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnFeO6
_chemical_formula_sum 'La2 Zn1 Fe1 O6'
_cell_volume 123.69617209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75073800 0.75070700 0.75064200 1
La La1 1 0.24926200 0.24929200 0.24935900 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.31837400 0.75986500 0.16954000 1
O O5 1 0.75974100 0.16959900 0.31855000 1
O O6 1 0.16958400 0.31852500 0.75977200 1
O O7 1 0.68162600 0.24013600 0.83045900 1
O O8 1 0.83041700 0.68147400 0.24022800 1
O O9 1 0.24025800 0.83040100 0.68145000 1
| # generated using pymatgen
data_La2ZnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64932637
_cell_length_b 5.64932637
_cell_length_c 13.42792818
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnFeO6
_chemical_formula_sum 'La6 Zn3 Fe3 O18'
_cell_volume 371.13590504
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.91597100 1.0
La La1 1 0.33333333 0.66666667 0.41736233 1.0
La La2 1 0.00000000 0.00000000 0.24930433 1.0
La La3 1 0.00000000 0.00000000 0.75069567 1.0
La La4 1 0.66666667 0.33333333 0.58263767 1.0
La La5 1 0.66666667 0.33333333 0.08402900 1.0
Zn Zn6 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn7 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn8 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe9 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.98939467 0.42028033 0.25074033 1.0
O O13 1 0.57971967 0.56911433 0.25074033 1.0
O O14 1 0.43088567 0.01060533 0.25074033 1.0
O O15 1 0.67727200 0.91305300 0.08259300 1.0
O O16 1 0.23578100 0.32272800 0.08259300 1.0
O O17 1 0.08694700 0.76421900 0.08259300 1.0
O O18 1 0.65606133 0.75361367 0.58407367 1.0
O O19 1 0.24638633 0.90244767 0.58407367 1.0
O O20 1 0.09755233 0.34393867 0.58407367 1.0
O O21 1 0.34393867 0.24638633 0.41592633 1.0
O O22 1 0.90244767 0.65606133 0.41592633 1.0
O O23 1 0.75361367 0.09755233 0.41592633 1.0
O O24 1 0.32272800 0.08694700 0.91740700 1.0
O O25 1 0.91305300 0.23578100 0.91740700 1.0
O O26 1 0.76421900 0.67727200 0.91740700 1.0
O O27 1 0.01060533 0.57971967 0.74925967 1.0
O O28 1 0.56911433 0.98939467 0.74925967 1.0
O O29 1 0.42028033 0.43088567 0.74925967 1.0
| [
[
4.828933868858802,
3.4504962564819697,
8.147862703490784
],
[
1.6033787053848476,
1.1458280164843317,
2.7060957212712697
],
[
3.21615707405844,
2.2981644346475854,
5.426977771950291
],
[
0,
0,
0
],
[
2.7427324513317033,
3.492589436266975,
... | [
[
4.858440916863832,
0,
2.656386595472424
],
[
1.5738732312530483,
4.596328869295171,
2.6583537384281573
],
[
0,
0,
5.53921521
]
] | [
57,
57,
30,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738184 | 0 | 0.014995 | 148 | 148 | [
"Fe",
"La",
"O",
"Zn"
] |
mp-722860 | mp-722860 | Na2MgH4(SO4)2 | # generated using pymatgen
data_Na2MgH4(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24302100
_cell_length_b 5.98448298
_cell_length_c 7.58842705
_cell_angle_alpha 100.21999507
_cell_angle_beta 109.38159360
_cell_angle_gamma 106.88703913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgH4(SO4)2
_chemical_formula_sum 'Na2 Mg1 H4 S2 O8'
_cell_volume 204.79387010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32916000 0.00090600 0.66864400 1
Na Na1 1 0.67084000 0.99909400 0.33135600 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
H H3 1 0.27438400 0.24217700 0.10751500 1
H H4 1 0.72561600 0.75782300 0.89248500 1
H H5 1 0.15846000 0.05312200 0.21139300 1
H H6 1 0.84154000 0.94687800 0.78860700 1
S S7 1 0.92999500 0.60952200 0.26251000 1
S S8 1 0.07000500 0.39047800 0.73749000 1
O O9 1 0.26853500 0.70291400 0.36317000 1
O O10 1 0.73146500 0.29708600 0.63683000 1
O O11 1 0.87117600 0.78900200 0.14415800 1
O O12 1 0.12882400 0.21099800 0.85584200 1
O O13 1 0.84520500 0.68905300 0.43628300 1
O O14 1 0.15479500 0.31094700 0.56371700 1
O O15 1 0.32936000 0.20398300 0.23472900 1
O O16 1 0.67064000 0.79601700 0.76527100 1
| # generated using pymatgen
data_Na2MgH4(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24302100
_cell_length_b 5.98448298
_cell_length_c 7.58842705
_cell_angle_alpha 100.21999507
_cell_angle_beta 109.38159360
_cell_angle_gamma 106.88703913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgH4(SO4)2
_chemical_formula_sum 'Na2 Mg1 H4 S2 O8'
_cell_volume 204.79387017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32916000 0.00090600 0.66864400 1.0
Na Na1 1 0.67084000 0.99909400 0.33135600 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
H H3 1 0.27438400 0.24217700 0.10751500 1.0
H H4 1 0.72561600 0.75782300 0.89248500 1.0
H H5 1 0.15846000 0.05312200 0.21139300 1.0
H H6 1 0.84154000 0.94687800 0.78860700 1.0
S S7 1 0.92999500 0.60952200 0.26251000 1.0
S S8 1 0.07000500 0.39047800 0.73749000 1.0
O O9 1 0.26853500 0.70291400 0.36317000 1.0
O O10 1 0.73146500 0.29708600 0.63683000 1.0
O O11 1 0.87117600 0.78900200 0.14415800 1.0
O O12 1 0.12882400 0.21099800 0.85584200 1.0
O O13 1 0.84520500 0.68905300 0.43628300 1.0
O O14 1 0.15479500 0.31094700 0.56371700 1.0
O O15 1 0.32936000 0.20398300 0.23472900 1.0
O O16 1 0.67064000 0.79601700 0.76527100 1.0
| [
[
1.6259828925742053,
0.004943658453411001,
4.5002758900545
],
[
1.1035293305482903,
5.45163300094063,
0.286396153787037
],
[
1.3647561115612477,
2.7282883296970204,
2.3933360219207684
],
[
0.8203175353827267,
1.3214573656420707,
0.08131089679856834
],
... | [
[
4.94589541787779,
0,
-1.7399389994641985
],
[
-2.216383194755295,
5.456576659394041,
-1.0618160066942648
],
[
0,
0,
7.58842705
]
] | [
11,
11,
12,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.921342 | 5.1187 | 0.028958 | 2 | 2 | [
"H",
"Mg",
"Na",
"O",
"S"
] |
mp-977378 | mp-977378 | ErCdAg2 | # generated using pymatgen
data_ErCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93298338
_cell_length_b 4.93298338
_cell_length_c 4.93298338
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAg2
_chemical_formula_sum 'Er1 Cd1 Ag2'
_cell_volume 84.88167853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97629200
_cell_length_b 6.97629200
_cell_length_c 6.97629200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAg2
_chemical_formula_sum 'Er4 Cd4 Ag8'
_cell_volume 339.52671398
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.84805928235095,
2.0138820317716486,
4.93298338
],
[
1.4240296411754745,
1.0069410158858234,
2.4664916899999993
],
[
4.272088923526424,
3.0208230476574727,
7.399475069999999
]
] | [
[
4.272088923526425,
0,
2.46649169
],
[
1.424029641175474,
4.027764063543297,
2.4664916900000002
],
[
0,
0,
4.93298338
]
] | [
68,
48,
47,
47
] | [
1,
1,
1
] | -0.28336 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Er"
] |
mp-1104659 | mp-1104659 | Dy2MnNiO6 | # generated using pymatgen
data_Dy2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58809500
_cell_length_b 5.26376100
_cell_length_c 9.17388064
_cell_angle_alpha 55.41121154
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MnNiO6
_chemical_formula_sum 'Dy4 Mn2 Ni2 O12'
_cell_volume 222.14852354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07230600 0.26935900 0.74935900 1
Dy Dy1 1 0.42769400 0.26935900 0.24935900 1
Dy Dy2 1 0.92769400 0.73064100 0.25064100 1
Dy Dy3 1 0.57230600 0.73064100 0.75064100 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.70495000 0.23829400 0.44370300 1
O O9 1 0.79505000 0.23829400 0.94370300 1
O O10 1 0.29505000 0.76170600 0.55629700 1
O O11 1 0.20495000 0.76170600 0.05629700 1
O O12 1 0.18686800 0.35269400 0.44684500 1
O O13 1 0.31313200 0.35269400 0.94684500 1
O O14 1 0.81313200 0.64730600 0.55315500 1
O O15 1 0.68686800 0.64730600 0.05315500 1
O O16 1 0.46435500 0.13482700 0.75720800 1
O O17 1 0.03564500 0.13482700 0.25720800 1
O O18 1 0.53564500 0.86517300 0.24279200 1
O O19 1 0.96435500 0.86517300 0.74279200 1
| # generated using pymatgen
data_Dy2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26376100
_cell_length_b 5.58809500
_cell_length_c 9.17388064
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58878846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MnNiO6
_chemical_formula_sum 'Dy4 Mn2 Ni2 O12'
_cell_volume 222.14852365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73064100 0.92769400 0.74935900 1.0
Dy Dy1 1 0.73064100 0.57230600 0.24935900 1.0
Dy Dy2 1 0.26935900 0.07230600 0.25064100 1.0
Dy Dy3 1 0.26935900 0.42769400 0.75064100 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.76170600 0.29505000 0.44370300 1.0
O O9 1 0.76170600 0.20495000 0.94370300 1.0
O O10 1 0.23829400 0.70495000 0.55629700 1.0
O O11 1 0.23829400 0.79505000 0.05629700 1.0
O O12 1 0.64730600 0.81313200 0.44684500 1.0
O O13 1 0.64730600 0.68686800 0.94684500 1.0
O O14 1 0.35269400 0.18686800 0.55315500 1.0
O O15 1 0.35269400 0.31313200 0.05315500 1.0
O O16 1 0.86517300 0.53564500 0.75720800 1.0
O O17 1 0.86517300 0.96435500 0.25720800 1.0
O O18 1 0.13482700 0.46435500 0.24279200 1.0
O O19 1 0.13482700 0.03564500 0.74279200 1.0
| [
[
0.09852437886498534,
0.40405279706999997,
1.8937157853107947
],
[
2.7303327682491427,
2.38999470293,
5.689488754409727
],
[
5.16509239990333,
5.18404220293,
5.69783015288707
],
[
2.533284010519173,
3.19810029707,
1.9020571837881377
],
[
2.6318083... | [
[
5.263616778768315,
0,
0.03896500211301287
],
[
-3.421721327540664e-16,
5.588095,
3.421721327540664e-16
],
[
0,
0,
7.552580936084851
]
] | [
66,
66,
66,
66,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.85734 | 0.5673 | 0 | 14 | 14 | [
"Dy",
"Mn",
"Ni",
"O"
] |
mp-1188447 | mp-1188447 | Ca2HoTaO6 | # generated using pymatgen
data_Ca2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64517474
_cell_length_b 5.81149500
_cell_length_c 8.11318376
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.60315931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HoTaO6
_chemical_formula_sum 'Ca4 Ho2 Ta2 O12'
_cell_volume 266.16206259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48966600 0.05125000 0.24561600 1
Ca Ca1 1 0.98966600 0.44875000 0.74561600 1
Ca Ca2 1 0.51033400 0.94875000 0.75438400 1
Ca Ca3 1 0.01033400 0.55125000 0.25438400 1
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1
Ho Ho5 1 0.00000000 0.00000000 0.00000000 1
Ta Ta6 1 0.50000000 0.50000000 0.00000000 1
Ta Ta7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.39207100 0.53971300 0.76532900 1
O O9 1 0.89207100 0.96028700 0.26532900 1
O O10 1 0.60792900 0.46028700 0.23467100 1
O O11 1 0.10792900 0.03971300 0.73467100 1
O O12 1 0.17431300 0.29286400 0.44503100 1
O O13 1 0.67431300 0.20713600 0.94503100 1
O O14 1 0.82568700 0.70713600 0.55496900 1
O O15 1 0.32568700 0.79286400 0.05496900 1
O O16 1 0.28978700 0.81759700 0.44175500 1
O O17 1 0.78978700 0.68240300 0.94175500 1
O O18 1 0.71021300 0.18240300 0.55824500 1
O O19 1 0.21021300 0.31759700 0.05824500 1
| # generated using pymatgen
data_Ca2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64517474
_cell_length_b 5.81149500
_cell_length_c 9.85176690
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.56268633
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HoTaO6
_chemical_formula_sum 'Ca4 Ho2 Ta2 O12'
_cell_volume 266.16206276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26471800 0.44875000 0.25438400 1.0
Ca Ca1 1 0.26471800 0.05125000 0.75438400 1.0
Ca Ca2 1 0.73528200 0.55125000 0.74561600 1.0
Ca Ca3 1 0.73528200 0.94875000 0.24561600 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.84260000 0.96028700 0.73467100 1.0
O O9 1 0.84260000 0.53971300 0.23467100 1.0
O O10 1 0.15740000 0.03971300 0.26532900 1.0
O O11 1 0.15740000 0.46028700 0.76532900 1.0
O O12 1 0.38065600 0.20713600 0.05496900 1.0
O O13 1 0.38065600 0.29286400 0.55496900 1.0
O O14 1 0.61934400 0.79286400 0.94503100 1.0
O O15 1 0.61934400 0.70713600 0.44503100 1.0
O O16 1 0.26845800 0.68240300 0.05824500 1.0
O O17 1 0.26845800 0.81759700 0.55824500 1.0
O O18 1 0.73154200 0.31759700 0.94175500 1.0
O O19 1 0.73154200 0.18240300 0.44175500 1.0
| [
[
2.764183831304688,
0.29783911874999996,
2.011873274045163
],
[
5.58670349910344,
2.6079083812499997,
6.08801473646359
],
[
2.8808555042928163,
5.51365588125,
6.140409650791692
],
[
0.058335836494064416,
3.20358661875,
2.0642681883732643
],
[
2.82... | [
[
5.645039335597505,
0,
0.03909916483685413
],
[
-3.558514375005424e-16,
5.811495,
3.558514375005424e-16
],
[
0,
0,
8.11318376
]
] | [
20,
20,
20,
20,
67,
67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.618047 | 4.0571 | 0.005196 | 14 | 14 | [
"Ca",
"Ho",
"O",
"Ta"
] |
mp-568866 | mp-568866 | Na6ZnSn2 | # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76296271
_cell_length_b 5.76296271
_cell_length_c 9.41209385
_cell_angle_alpha 83.08064693
_cell_angle_beta 83.08064693
_cell_angle_gamma 57.00201053
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6ZnSn2
_chemical_formula_sum 'Na6 Zn1 Sn2'
_cell_volume 259.69261218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52972600 0.52972600 0.27536500 1
Na Na1 1 0.82646900 0.82646900 0.59088500 1
Na Na2 1 0.70708700 0.70708700 0.92983100 1
Na Na3 1 0.17353100 0.17353100 0.40911500 1
Na Na4 1 0.47027400 0.47027400 0.72463500 1
Na Na5 1 0.29291300 0.29291300 0.07016900 1
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.85438700 0.85438700 0.25063200 1
Sn Sn8 1 0.14561300 0.14561300 0.74936800 1
| # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12908400
_cell_length_b 5.49987400
_cell_length_c 9.41209385
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.87924638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6ZnSn2
_chemical_formula_sum 'Na12 Zn2 Sn4'
_cell_volume 519.38522454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52972600 0.00000000 0.72463500 1.0
Na Na1 1 0.82646900 0.00000000 0.40911500 1.0
Na Na2 1 0.70708700 0.00000000 0.07016900 1.0
Na Na3 1 0.67353100 0.50000000 0.59088500 1.0
Na Na4 1 0.97027400 0.50000000 0.27536500 1.0
Na Na5 1 0.79291300 0.50000000 0.92983100 1.0
Na Na6 1 0.02972600 0.50000000 0.72463500 1.0
Na Na7 1 0.32646900 0.50000000 0.40911500 1.0
Na Na8 1 0.20708700 0.50000000 0.07016900 1.0
Na Na9 1 0.17353100 0.00000000 0.59088500 1.0
Na Na10 1 0.47027400 0.00000000 0.27536500 1.0
Na Na11 1 0.29291300 0.00000000 0.92983100 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn14 1 0.85438700 0.00000000 0.74936800 1.0
Sn Sn15 1 0.64561300 0.50000000 0.25063200 1.0
Sn Sn16 1 0.35438700 0.50000000 0.74936800 1.0
Sn Sn17 1 0.14561300 0.00000000 0.25063200 1.0
| [
[
1.1674017031863475e-15,
4.718474040900642,
1.9387607856574631
],
[
5.165891684857549e-16,
1.7411158575458756,
5.320508060362549
],
[
7.663023656614852e-16,
2.938930042363239,
8.344931371996072
],
[
2.749937000871041,
3.275612731426342,
3.3973092217772383... | [
[
5.499874001742079,
0,
3.3677015459735905e-16
],
[
-2.749937000871038,
5.016728588972217,
-0.6942765678602131
],
[
0,
0,
9.41209385
]
] | [
11,
11,
11,
11,
11,
11,
30,
50,
50
] | [
1,
1,
1
] | -0.159727 | 0 | 0 | 12 | 12 | [
"Na",
"Zn",
"Sn"
] |
mp-541014 | mp-541014 | Cs3Sb2I9 | # generated using pymatgen
data_Cs3Sb2I9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68717591
_cell_length_b 8.68717591
_cell_length_c 10.60346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2I9
_chemical_formula_sum 'Cs3 Sb2 I9'
_cell_volume 693.00356500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.66666700 0.33333300 0.67429600 1
Cs Cs2 1 0.33333300 0.66666700 0.32570400 1
Sb Sb3 1 0.66666700 0.33333300 0.18463400 1
Sb Sb4 1 0.33333300 0.66666700 0.81536600 1
I I5 1 0.50000000 0.50000000 0.00000000 1
I I6 1 0.50000000 0.00000000 0.00000000 1
I I7 1 0.00000000 0.50000000 0.00000000 1
I I8 1 0.17139600 0.82860400 0.66443300 1
I I9 1 0.17139600 0.34279200 0.66443300 1
I I10 1 0.65720800 0.82860400 0.66443300 1
I I11 1 0.34279200 0.17139600 0.33556700 1
I I12 1 0.82860400 0.65720800 0.33556700 1
I I13 1 0.82860400 0.17139600 0.33556700 1
| # generated using pymatgen
data_Cs3Sb2I9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68717591
_cell_length_b 8.68717591
_cell_length_c 10.60346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2I9
_chemical_formula_sum 'Cs3 Sb2 I9'
_cell_volume 693.00356014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.67429600 1.0
Cs Cs2 1 0.33333333 0.66666667 0.32570400 1.0
Sb Sb3 1 0.66666667 0.33333333 0.18463400 1.0
Sb Sb4 1 0.33333333 0.66666667 0.81536600 1.0
I I5 1 0.50000000 0.50000000 0.00000000 1.0
I I6 1 0.50000000 0.00000000 0.00000000 1.0
I I7 1 0.00000000 0.50000000 0.00000000 1.0
I I8 1 0.17139600 0.82860400 0.66443300 1.0
I I9 1 0.17139600 0.34279200 0.66443300 1.0
I I10 1 0.65720800 0.82860400 0.66443300 1.0
I I11 1 0.34279200 0.17139600 0.33556700 1.0
I I12 1 0.82860400 0.65720800 0.33556700 1.0
I I13 1 0.82860400 0.17139600 0.33556700 1.0
| [
[
0,
0,
0
],
[
1.7509262188542542e-15,
5.0155433329525545,
3.453589335840001
],
[
4.343587999644252,
2.507771666476277,
7.149870664160002
],
[
1.7509262188542542e-15,
5.0155433329525545,
8.645700766360001
],
[
4.343587999644252,
2.5077716664762... | [
[
8.6871759992885,
0,
2.460876676734148e-15
],
[
-4.343587999644248,
7.52331499942883,
5.319361085905748e-16
],
[
0,
0,
10.60346
]
] | [
55,
55,
55,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.147193 | 1.5446 | 0.004884 | 164 | 164 | [
"Cs",
"Sb",
"I"
] |
mp-862951 | mp-862951 | PmPbAu2 | # generated using pymatgen
data_PmPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16997446
_cell_length_b 5.16997446
_cell_length_c 5.16997446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPbAu2
_chemical_formula_sum 'Pm1 Pb1 Au2'
_cell_volume 97.71251585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31144800
_cell_length_b 7.31144800
_cell_length_c 7.31144800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPbAu2
_chemical_formula_sum 'Pm4 Pb4 Au8'
_cell_volume 390.85006315
_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
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.9848861461844898,
2.1106332350368326,
5.169974459999999
],
[
0,
0,
0
],
[
4.477329219276735,
3.16594985255525,
7.75496169
],
[
1.492443073092245,
1.055316617518417,
2.5849872300000007
]
] | [
[
4.477329219276735,
0,
2.5849872300000003
],
[
1.492443073092245,
4.221266470073666,
2.5849872300000003
],
[
0,
0,
5.169974459999999
]
] | [
61,
82,
79,
79
] | [
1,
1,
1
] | -0.612215 | 0 | 0 | 225 | 225 | [
"Au",
"Pb",
"Pm"
] |
mp-1105435 | mp-1105435 | CaFe5As3 | # generated using pymatgen
data_CaFe5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81437000
_cell_length_b 7.27195400
_cell_length_c 9.46797695
_cell_angle_alpha 78.86853812
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe5As3
_chemical_formula_sum 'Ca2 Fe10 As6'
_cell_volume 257.68125660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.30412100 0.28136300 1
Ca Ca1 1 0.75000000 0.69587900 0.71863700 1
Fe Fe2 1 0.25000000 0.61776800 0.99872100 1
Fe Fe3 1 0.75000000 0.38223200 0.00127900 1
Fe Fe4 1 0.75000000 0.87733000 0.99509900 1
Fe Fe5 1 0.25000000 0.12267000 0.00490100 1
Fe Fe6 1 0.25000000 0.81564600 0.20562300 1
Fe Fe7 1 0.75000000 0.18435400 0.79437700 1
Fe Fe8 1 0.75000000 0.57672600 0.41875300 1
Fe Fe9 1 0.25000000 0.42327400 0.58124700 1
Fe Fe10 1 0.75000000 0.96585800 0.42017900 1
Fe Fe11 1 0.25000000 0.03414200 0.57982100 1
As As12 1 0.75000000 0.60094900 0.16169800 1
As As13 1 0.25000000 0.39905100 0.83830200 1
As As14 1 0.75000000 0.07242800 0.15811100 1
As As15 1 0.25000000 0.92757200 0.84188900 1
As As16 1 0.25000000 0.75559800 0.47270500 1
As As17 1 0.75000000 0.24440200 0.52729500 1
| # generated using pymatgen
data_CaFe5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27195400
_cell_length_b 3.81437000
_cell_length_c 9.46797695
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.13146188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe5As3
_chemical_formula_sum 'Ca2 Fe10 As6'
_cell_volume 257.68125668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30412100 0.25000000 0.71863700 1.0
Ca Ca1 1 0.69587900 0.75000000 0.28136300 1.0
Fe Fe2 1 0.61776800 0.25000000 0.00127900 1.0
Fe Fe3 1 0.38223200 0.75000000 0.99872100 1.0
Fe Fe4 1 0.87733000 0.75000000 0.00490100 1.0
Fe Fe5 1 0.12267000 0.25000000 0.99509900 1.0
Fe Fe6 1 0.81564600 0.25000000 0.79437700 1.0
Fe Fe7 1 0.18435400 0.75000000 0.20562300 1.0
Fe Fe8 1 0.57672600 0.75000000 0.58124700 1.0
Fe Fe9 1 0.42327400 0.25000000 0.41875300 1.0
Fe Fe10 1 0.96585800 0.75000000 0.57982100 1.0
Fe Fe11 1 0.03414200 0.25000000 0.42017900 1.0
As As12 1 0.60094900 0.75000000 0.83830200 1.0
As As13 1 0.39905100 0.25000000 0.16169800 1.0
As As14 1 0.07242800 0.75000000 0.84188900 1.0
As As15 1 0.92757200 0.25000000 0.15811100 1.0
As As16 1 0.75559800 0.25000000 0.52729500 1.0
As As17 1 0.24440200 0.75000000 0.47270500 1.0
| [
[
2.8607774999999993,
4.965197757129202,
1.6869736204924977
],
[
0.9535924999999998,
2.1699475154385888,
6.377074229634748
],
[
2.8607774999999998,
2.7272808478241317,
8.91924077977839
],
[
0.9535924999999997,
4.407864424743659,
-0.8551929296511416
],
... | [
[
3.81437,
0,
2.335628005631845e-16
],
[
-4.3690164097507567e-16,
7.13514527256779,
-1.4039290998727543
],
[
0,
0,
9.46797695
]
] | [
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.292072 | 0 | 0.050171 | 11 | 11 | [
"As",
"Ca",
"Fe"
] |
mp-7688 | mp-7688 | Li2CdGeO4 | # generated using pymatgen
data_Li2CdGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24070000
_cell_length_b 5.57503700
_cell_length_c 6.70555500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGeO4
_chemical_formula_sum 'Li4 Cd2 Ge2 O8'
_cell_volume 195.91684689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98781500 0.33027900 0.25039000 1
Li Li1 1 0.48781500 0.66972100 0.75039000 1
Li Li2 1 0.98781500 0.33027900 0.74961000 1
Li Li3 1 0.48781500 0.66972100 0.24961000 1
Cd Cd4 1 0.49081600 0.17575100 0.50000000 1
Cd Cd5 1 0.99081600 0.82424900 0.00000000 1
Ge Ge6 1 0.48193900 0.18452300 0.00000000 1
Ge Ge7 1 0.98193900 0.81547700 0.50000000 1
O O8 1 0.56338400 0.87171400 0.00000000 1
O O9 1 0.14230100 0.20322100 0.00000000 1
O O10 1 0.06338400 0.12828600 0.50000000 1
O O11 1 0.64230100 0.79677900 0.50000000 1
O O12 1 0.10896500 0.66564300 0.28709700 1
O O13 1 0.60896500 0.33435700 0.21290300 1
O O14 1 0.60896500 0.33435700 0.78709700 1
O O15 1 0.10896500 0.66564300 0.71290300 1
| # generated using pymatgen
data_Li2CdGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24070000
_cell_length_b 5.57503700
_cell_length_c 6.70555500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGeO4
_chemical_formula_sum 'Li4 Cd2 Ge2 O8'
_cell_volume 195.91684689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98781500 0.33027900 0.74961000 1.0
Li Li1 1 0.48781500 0.66972100 0.24961000 1.0
Li Li2 1 0.98781500 0.33027900 0.25039000 1.0
Li Li3 1 0.48781500 0.66972100 0.75039000 1.0
Cd Cd4 1 0.49081600 0.17575100 0.50000000 1.0
Cd Cd5 1 0.99081600 0.82424900 0.00000000 1.0
Ge Ge6 1 0.48193900 0.18452300 0.00000000 1.0
Ge Ge7 1 0.98193900 0.81547700 0.50000000 1.0
O O8 1 0.56338400 0.87171400 0.00000000 1.0
O O9 1 0.14230100 0.20322100 0.00000000 1.0
O O10 1 0.06338400 0.12828600 0.50000000 1.0
O O11 1 0.64230100 0.79677900 0.50000000 1.0
O O12 1 0.10896500 0.66564300 0.71290300 1.0
O O13 1 0.60896500 0.33435700 0.78709700 1.0
O O14 1 0.60896500 0.33435700 0.21290300 1.0
O O15 1 0.10896500 0.66564300 0.28709700 1.0
| [
[
5.1768420705,
1.841317645323,
1.6790039164500006
],
[
2.5564920704999996,
3.733719354677,
5.03178141645
],
[
5.1768420705,
1.841317645323,
5.026551083550001
],
[
2.5564920704999996,
3.733719354677,
1.6737735835500005
],
[
2.5722194112,
0.9798... | [
[
5.2407,
0,
3.2090032401457674e-16
],
[
-3.413725608589031e-16,
5.575037,
3.413725608589031e-16
],
[
0,
0,
6.705555
]
] | [
3,
3,
3,
3,
48,
48,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.11809 | 2.4924 | 0 | 31 | 31 | [
"Cd",
"Ge",
"Li",
"O"
] |
mp-1025557 | mp-1025557 | CoMoP2 | # generated using pymatgen
data_CoMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30855193
_cell_length_b 3.30855193
_cell_length_c 11.15756100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999858
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoMoP2
_chemical_formula_sum 'Co2 Mo2 P4'
_cell_volume 105.77324269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.00000000 0.00000000 0.25000000 1
Mo Mo3 1 0.00000000 0.00000000 0.75000000 1
P P4 1 0.33333300 0.66666700 0.10884000 1
P P5 1 0.66666700 0.33333300 0.89116000 1
P P6 1 0.66666700 0.33333300 0.60884000 1
P P7 1 0.33333300 0.66666700 0.39116000 1
| # generated using pymatgen
data_CoMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30855193
_cell_length_b 3.30855193
_cell_length_c 11.15756100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoMoP2
_chemical_formula_sum 'Co2 Mo2 P4'
_cell_volume 105.77324123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.25000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.75000000 1.0
P P4 1 0.33333333 0.66666667 0.10884000 1.0
P P5 1 0.66666667 0.33333333 0.89116000 1.0
P P6 1 0.66666667 0.33333333 0.60884000 1.0
P P7 1 0.33333333 0.66666667 0.39116000 1.0
| [
[
0,
0,
0
],
[
0,
0,
5.5787805
],
[
0,
0,
8.368170749999999
],
[
0,
0,
2.789390250000001
],
[
1.6542760005062083,
0.9550966668735047,
9.94317206076
],
[
-9.366045717149022e-16,
1.9101933337470096,
1.2143889392400022
],
[... | [
[
3.3085520010124174,
0,
9.372365028313455e-16
],
[
-1.6542760005062103,
2.865290000620514,
2.0259037654436494e-16
],
[
0,
0,
11.157561
]
] | [
27,
27,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.62714 | 0 | 0 | 194 | 194 | [
"Co",
"Mo",
"P"
] |
mp-759510 | mp-759510 | Li3Co2(SiO4)2 | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22969095
_cell_length_b 5.23094021
_cell_length_c 6.41702061
_cell_angle_alpha 89.83289922
_cell_angle_beta 89.87707029
_cell_angle_gamma 88.58526747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(SiO4)2
_chemical_formula_sum 'Li3 Co2 Si2 O8'
_cell_volume 175.49066869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81253900 0.80918300 0.75254400 1
Li Li1 1 0.68502700 0.31536400 0.49993600 1
Li Li2 1 0.19084700 0.18718200 0.24723500 1
Co Co3 1 0.82289200 0.81782900 0.24324200 1
Co Co4 1 0.18180300 0.17718200 0.75663100 1
Si Si5 1 0.67613000 0.32491200 0.99980300 1
Si Si6 1 0.31683200 0.68297700 0.50010000 1
O O7 1 0.80777300 0.20153100 0.78404900 1
O O8 1 0.79795300 0.19295600 0.21543200 1
O O9 1 0.73162700 0.63156200 0.00585500 1
O O10 1 0.63430700 0.71361000 0.49108500 1
O O11 1 0.36857700 0.26714200 0.99319400 1
O O12 1 0.28508500 0.36664500 0.50993700 1
O O13 1 0.18995900 0.81775300 0.70779400 1
O O14 1 0.18313500 0.80968700 0.29316900 1
| # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48753698
_cell_length_b 7.30490217
_cell_length_c 6.41702061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20260067
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(SiO4)2
_chemical_formula_sum 'Li6 Co4 Si4 O16'
_cell_volume 350.98140145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68917600 0.49828500 0.75260750 1.0
Li Li1 1 0.00000000 0.31513150 0.50000000 1.0
Li Li2 1 0.31082400 0.49828500 0.24739250 1.0
Li Li3 1 0.18917600 0.99828500 0.75260750 1.0
Li Li4 1 0.50000000 0.81513150 0.50000000 1.0
Li Li5 1 0.81082400 0.99828500 0.24739250 1.0
Co Co6 1 0.67967650 0.49743150 0.24330550 1.0
Co Co7 1 0.32032350 0.49743150 0.75669450 1.0
Co Co8 1 0.17967650 0.99743150 0.24330550 1.0
Co Co9 1 0.82032350 0.99743150 0.75669450 1.0
Si Si10 1 0.00000000 0.32435400 0.00000000 1.0
Si Si11 1 0.00000000 0.68303550 0.50000000 1.0
Si Si12 1 0.50000000 0.82435400 0.00000000 1.0
Si Si13 1 0.50000000 0.18303550 0.50000000 1.0
O O14 1 0.99538500 0.19684200 0.78411250 1.0
O O15 1 0.00461500 0.19684200 0.21588750 1.0
O O16 1 0.81844250 0.44993050 0.00591850 1.0
O O17 1 0.82607850 0.53961450 0.49114850 1.0
O O18 1 0.18155750 0.44993050 0.99408150 1.0
O O19 1 0.17392150 0.53961450 0.50885150 1.0
O O20 1 0.99618100 0.81386000 0.70785750 1.0
O O21 1 0.00381900 0.81386000 0.29214250 1.0
O O22 1 0.49538500 0.69684200 0.78411250 1.0
O O23 1 0.50461500 0.69684200 0.21588750 1.0
O O24 1 0.31844250 0.94993050 0.00591850 1.0
O O25 1 0.32607850 0.03961450 0.49114850 1.0
O O26 1 0.68155750 0.94993050 0.99408150 1.0
O O27 1 0.67392150 0.03961450 0.50885150 1.0
O O28 1 0.49618100 0.31386000 0.70785750 1.0
O O29 1 0.50381900 0.31386000 0.29214250 1.0
| [
[
4.353796110072928,
4.231480271232044,
4.850552137598712
],
[
3.6231896249035858,
1.6491406075718622,
3.2205970506339825
],
[
1.0222366216621634,
0.9788353686740285,
1.591509089112916
],
[
4.409055308132047,
4.27669300855484,
1.5825987737538139
],
[
... | [
[
5.2296789131094386,
0,
0.011220440739369493
],
[
0.12911546052487197,
5.229324233494826,
0.015255799947535058
],
[
0,
0,
6.41702061
]
] | [
3,
3,
3,
27,
27,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.403444 | 0 | 0.058122 | 5 | 5 | [
"Co",
"Li",
"O",
"Si"
] |
mp-1101765 | mp-1101765 | BiRhSe | # generated using pymatgen
data_BiRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38227500
_cell_length_b 6.38227500
_cell_length_c 6.38227500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRhSe
_chemical_formula_sum 'Bi4 Rh4 Se4'
_cell_volume 259.97197860
_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
Bi Bi0 1 0.13013700 0.63013700 0.86986300 1
Bi Bi1 1 0.63013700 0.86986300 0.13013700 1
Bi Bi2 1 0.86986300 0.13013700 0.63013700 1
Bi Bi3 1 0.36986300 0.36986300 0.36986300 1
Rh Rh4 1 0.48551500 0.98551500 0.51448500 1
Rh Rh5 1 0.98551500 0.51448500 0.48551500 1
Rh Rh6 1 0.51448500 0.48551500 0.98551500 1
Rh Rh7 1 0.01448500 0.01448500 0.01448500 1
Se Se8 1 0.87974300 0.37974300 0.12025700 1
Se Se9 1 0.37974300 0.12025700 0.87974300 1
Se Se10 1 0.12025700 0.87974300 0.37974300 1
Se Se11 1 0.62025700 0.62025700 0.62025700 1
| # generated using pymatgen
data_BiRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38227500
_cell_length_b 6.38227500
_cell_length_c 6.38227500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRhSe
_chemical_formula_sum 'Bi4 Rh4 Se4'
_cell_volume 259.97197860
_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
Bi Bi0 1 0.13013700 0.63013700 0.86986300 1.0
Bi Bi1 1 0.63013700 0.86986300 0.13013700 1.0
Bi Bi2 1 0.86986300 0.13013700 0.63013700 1.0
Bi Bi3 1 0.36986300 0.36986300 0.36986300 1.0
Rh Rh4 1 0.48551500 0.98551500 0.51448500 1.0
Rh Rh5 1 0.98551500 0.51448500 0.48551500 1.0
Rh Rh6 1 0.51448500 0.48551500 0.98551500 1.0
Rh Rh7 1 0.01448500 0.01448500 0.01448500 1.0
Se Se8 1 0.87974300 0.37974300 0.12025700 1.0
Se Se9 1 0.37974300 0.12025700 0.87974300 1.0
Se Se10 1 0.12025700 0.87974300 0.37974300 1.0
Se Se11 1 0.62025700 0.62025700 0.62025700 1.0
| [
[
0.8305701216749998,
4.021707621675,
5.551704878325
],
[
4.021707621675,
5.551704878325,
0.8305701216750005
],
[
5.551704878325,
0.830570121675,
4.021707621675
],
[
2.360567378325,
2.360567378325,
2.3605673783250003
],
[
3.0986902466249995,
6.... | [
[
6.382275,
0,
3.9080163250140867e-16
],
[
-3.9080163250140867e-16,
6.382275,
3.9080163250140867e-16
],
[
0,
0,
6.382275
]
] | [
83,
83,
83,
83,
45,
45,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.556964 | 0.3186 | 0 | 198 | 198 | [
"Bi",
"Rh",
"Se"
] |
mp-2617 | mp-2617 | B2Pd5 | # generated using pymatgen
data_B2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95358872
_cell_length_b 6.95358872
_cell_length_c 5.53172559
_cell_angle_alpha 83.39269696
_cell_angle_beta 83.39269696
_cell_angle_gamma 42.25211722
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Pd5
_chemical_formula_sum 'B4 Pd10'
_cell_volume 178.47318838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.18400700 0.58735000 0.57845600 1
B B1 1 0.41265000 0.81599300 0.92154400 1
B B2 1 0.81599300 0.41265000 0.42154400 1
B B3 1 0.58735000 0.18400700 0.07845600 1
Pd Pd4 1 0.18699500 0.00492400 0.58052900 1
Pd Pd5 1 0.99507600 0.81300500 0.91947100 1
Pd Pd6 1 0.21716100 0.35843000 0.31486300 1
Pd Pd7 1 0.64157000 0.78283900 0.18513700 1
Pd Pd8 1 0.78283900 0.64157000 0.68513700 1
Pd Pd9 1 0.35843000 0.21716100 0.81486300 1
Pd Pd10 1 0.00492400 0.18699500 0.08052900 1
Pd Pd11 1 0.81300500 0.99507600 0.41947100 1
Pd Pd12 1 0.56867000 0.43133000 0.75000000 1
Pd Pd13 1 0.43133000 0.56867000 0.25000000 1
| # generated using pymatgen
data_B2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97247199
_cell_length_b 5.01244000
_cell_length_c 5.53172559
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.08573760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Pd5
_chemical_formula_sum 'B8 Pd20'
_cell_volume 356.94637658
_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
B B0 1 0.61432150 0.20167150 0.57845600 1.0
B B1 1 0.88567850 0.70167150 0.92154400 1.0
B B2 1 0.88567850 0.29832850 0.42154400 1.0
B B3 1 0.61432150 0.79832850 0.07845600 1.0
B B4 1 0.11432150 0.70167150 0.57845600 1.0
B B5 1 0.38567850 0.20167150 0.92154400 1.0
B B6 1 0.38567850 0.79832850 0.42154400 1.0
B B7 1 0.11432150 0.29832850 0.07845600 1.0
Pd Pd8 1 0.90404050 0.90896450 0.58052900 1.0
Pd Pd9 1 0.59595950 0.40896450 0.91947100 1.0
Pd Pd10 1 0.71220450 0.07063450 0.31486300 1.0
Pd Pd11 1 0.78779550 0.57063450 0.18513700 1.0
Pd Pd12 1 0.78779550 0.42936550 0.68513700 1.0
Pd Pd13 1 0.71220450 0.92936550 0.81486300 1.0
Pd Pd14 1 0.90404050 0.09103550 0.08052900 1.0
Pd Pd15 1 0.59595950 0.59103550 0.41947100 1.0
Pd Pd16 1 0.00000000 0.43133000 0.75000000 1.0
Pd Pd17 1 0.00000000 0.56867000 0.25000000 1.0
Pd Pd18 1 0.40404050 0.40896450 0.58052900 1.0
Pd Pd19 1 0.09595950 0.90896450 0.91947100 1.0
Pd Pd20 1 0.21220450 0.57063450 0.31486300 1.0
Pd Pd21 1 0.28779550 0.07063450 0.18513700 1.0
Pd Pd22 1 0.28779550 0.92936550 0.68513700 1.0
Pd Pd23 1 0.21220450 0.42936550 0.81486300 1.0
Pd Pd24 1 0.40404050 0.59103550 0.08052900 1.0
Pd Pd25 1 0.09595950 0.09103550 0.41947100 1.0
Pd Pd26 1 0.50000000 0.93133000 0.75000000 1.0
Pd Pd27 1 0.50000000 0.06867000 0.25000000 1.0
| [
[
1.7871023969966922,
3.17542148738,
0.47621247788879106
],
[
0.6336916780252911,
5.058795516281472,
4.444710452532677
],
[
2.6425120347904656,
2.314056515060981,
4.034285990078107
],
[
3.795922753761867,
0.43068248615950966,
0.0657880154342202
],
[
... | [
[
4.675552445370976,
0,
-1.8065890680185945
],
[
-0.24593801358381817,
5.489478002440981,
-0.6365011840145081
],
[
0,
0,
6.95358872
]
] | [
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.255191 | 0 | 0.006313 | 15 | 15 | [
"B",
"Pd"
] |
mp-551131 | mp-551131 | Co2AsClO4 | # generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71263200
_cell_length_b 4.99458800
_cell_length_c 6.95958971
_cell_angle_alpha 88.50540921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2AsClO4
_chemical_formula_sum 'Co4 As2 Cl2 O8'
_cell_volume 233.25360786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.34968400 0.73091900 1
Co Co2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.75000000 0.65031600 0.26908100 1
As As4 1 0.75000000 0.51007900 0.76008100 1
As As5 1 0.25000000 0.48992100 0.23991900 1
Cl Cl6 1 0.25000000 0.83432600 0.76745500 1
Cl Cl7 1 0.75000000 0.16567400 0.23254500 1
O O8 1 0.04387100 0.69446600 0.20137700 1
O O9 1 0.25000000 0.32354500 0.45324400 1
O O10 1 0.45612900 0.69446600 0.20137700 1
O O11 1 0.95612900 0.30553400 0.79862300 1
O O12 1 0.75000000 0.67645500 0.54675600 1
O O13 1 0.25000000 0.24008600 0.06445900 1
O O14 1 0.54387100 0.30553400 0.79862300 1
O O15 1 0.75000000 0.75991400 0.93554100 1
| # generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99458800
_cell_length_b 6.71263200
_cell_length_c 6.95958971
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.49459079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2AsClO4
_chemical_formula_sum 'Co4 As2 Cl2 O8'
_cell_volume 233.25360789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.34968400 0.75000000 0.26908100 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.65031600 0.25000000 0.73091900 1.0
As As4 1 0.51007900 0.25000000 0.23991900 1.0
As As5 1 0.48992100 0.75000000 0.76008100 1.0
Cl Cl6 1 0.83432600 0.75000000 0.23254500 1.0
Cl Cl7 1 0.16567400 0.25000000 0.76745500 1.0
O O8 1 0.69446600 0.95612900 0.79862300 1.0
O O9 1 0.32354500 0.75000000 0.54675600 1.0
O O10 1 0.69446600 0.54387100 0.79862300 1.0
O O11 1 0.30553400 0.04387100 0.20137700 1.0
O O12 1 0.67645500 0.25000000 0.45324400 1.0
O O13 1 0.24008600 0.75000000 0.93554100 1.0
O O14 1 0.30553400 0.45612900 0.20137700 1.0
O O15 1 0.75991400 0.25000000 0.06445900 1.0
| [
[
0,
0,
0
],
[
1.7459333272947457,
1.678158,
1.8271394291898673
],
[
-2.055150823163524e-16,
3.356316,
6.95958971
],
[
3.246955473150072,
5.034474,
5.002178579598059
],
[
2.5467677264420914,
5.034474,
1.6032889445509366
],
[
2.44612... | [
[
4.992888800444819,
0,
-0.1302717012120745
],
[
-4.110301646327048e-16,
6.712632,
4.110301646327048e-16
],
[
0,
0,
6.95958971
]
] | [
27,
27,
27,
27,
33,
33,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.501035 | 0 | 0 | 11 | 11 | [
"As",
"Cl",
"Co",
"O"
] |
mp-16272 | mp-16272 | Ce(FeP3)4 | # generated using pymatgen
data_Ce(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74329815
_cell_length_b 6.74329815
_cell_length_c 6.74329815
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(FeP3)4
_chemical_formula_sum 'Ce1 Fe4 P12'
_cell_volume 236.04521165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
P P5 1 0.84849300 0.64902800 0.49752100 1
P P6 1 0.84849300 0.35097200 0.19946600 1
P P7 1 0.15150700 0.64902800 0.80053400 1
P P8 1 0.35097200 0.50247900 0.15150700 1
P P9 1 0.50247900 0.15150700 0.35097200 1
P P10 1 0.15150700 0.35097200 0.50247900 1
P P11 1 0.64902800 0.80053400 0.15150700 1
P P12 1 0.19946600 0.84849300 0.35097200 1
P P13 1 0.64902800 0.49752100 0.84849300 1
P P14 1 0.80053400 0.15150700 0.64902800 1
P P15 1 0.35097200 0.19946600 0.84849300 1
P P16 1 0.49752100 0.84849300 0.64902800 1
| # generated using pymatgen
data_Ce(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78649000
_cell_length_b 7.78649000
_cell_length_c 7.78649000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(FeP3)4
_chemical_formula_sum 'Ce2 Fe8 P24'
_cell_volume 472.09042416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
P P10 1 0.34849300 0.50000000 0.14902800 1.0
P P11 1 0.34849300 0.50000000 0.85097200 1.0
P P12 1 0.15150700 0.00000000 0.64902800 1.0
P P13 1 0.00000000 0.35097200 0.15150700 1.0
P P14 1 0.35097200 0.15150700 0.00000000 1.0
P P15 1 0.15150700 0.00000000 0.35097200 1.0
P P16 1 0.00000000 0.64902800 0.15150700 1.0
P P17 1 0.85097200 0.34849300 0.50000000 1.0
P P18 1 0.50000000 0.14902800 0.34849300 1.0
P P19 1 0.64902800 0.15150700 0.00000000 1.0
P P20 1 0.50000000 0.85097200 0.34849300 1.0
P P21 1 0.14902800 0.34849300 0.50000000 1.0
P P22 1 0.84849300 0.00000000 0.64902800 1.0
P P23 1 0.84849300 0.00000000 0.35097200 1.0
P P24 1 0.65150700 0.50000000 0.14902800 1.0
P P25 1 0.50000000 0.85097200 0.65150700 1.0
P P26 1 0.85097200 0.65150700 0.50000000 1.0
P P27 1 0.65150700 0.50000000 0.85097200 1.0
P P28 1 0.50000000 0.14902800 0.65150700 1.0
P P29 1 0.35097200 0.84849300 0.00000000 1.0
P P30 1 0.00000000 0.64902800 0.84849300 1.0
P P31 1 0.14902800 0.65150700 0.50000000 1.0
P P32 1 0.00000000 0.35097200 0.84849300 1.0
P P33 1 0.64902800 0.84849300 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.5894106167842041,
2.7529399417493448,
1.1238830247508527
],
[
4.768231850352613,
2.7529399417493443,
-3.3716490757474427
],
[
3.1788212335684083,
5.5058798834986895,
-1.1238830254982952
],
[
-1.3322676295501878e-15,
5.505879883... | [
[
6.3576424671368175,
0,
-2.24776605099659
],
[
-3.178821233568409,
5.5058798834986895,
-2.2477660495017053
],
[
0,
0,
6.74329815
]
] | [
58,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.648933 | 0.538 | 0 | 204 | 204 | [
"Ce",
"Fe",
"P"
] |
mp-556550 | mp-556550 | Li2NiO3 | # generated using pymatgen
data_Li2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89576233
_cell_length_b 4.89576233
_cell_length_c 5.00384499
_cell_angle_alpha 80.55550228
_cell_angle_beta 80.55550228
_cell_angle_gamma 119.95294445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO3
_chemical_formula_sum 'Li4 Ni2 O6'
_cell_volume 98.16854551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33773700 0.66226300 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.66226300 0.33773700 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.16685500 0.83314500 0.00000000 1
Ni Ni5 1 0.83314500 0.16685500 0.00000000 1
O O6 1 0.06795300 0.42670900 0.22099900 1
O O7 1 0.93204700 0.57329100 0.77900100 1
O O8 1 0.21650600 0.21650600 0.77561100 1
O O9 1 0.42670900 0.06795300 0.22099900 1
O O10 1 0.57329100 0.93204700 0.77900100 1
O O11 1 0.78349400 0.78349400 0.22438900 1
| # generated using pymatgen
data_Li2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89924400
_cell_length_b 8.47769800
_cell_length_c 5.00384499
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.14445703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO3
_chemical_formula_sum 'Li8 Ni4 O12'
_cell_volume 196.33709120
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.16226300 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.83773700 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.00000000 0.66226300 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.00000000 0.33773700 0.50000000 1.0
Li Li7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.33314500 0.00000000 1.0
Ni Ni9 1 0.50000000 0.66685500 0.00000000 1.0
Ni Ni10 1 0.00000000 0.83314500 0.00000000 1.0
Ni Ni11 1 0.00000000 0.16685500 0.00000000 1.0
O O12 1 0.75266900 0.17937800 0.22099900 1.0
O O13 1 0.24733100 0.82062200 0.77900100 1.0
O O14 1 0.78349400 0.00000000 0.77561100 1.0
O O15 1 0.75266900 0.82062200 0.22099900 1.0
O O16 1 0.24733100 0.17937800 0.77900100 1.0
O O17 1 0.21650600 0.00000000 0.22438900 1.0
O O18 1 0.25266900 0.67937800 0.22099900 1.0
O O19 1 0.74733100 0.32062200 0.77900100 1.0
O O20 1 0.28349400 0.50000000 0.77561100 1.0
O O21 1 0.25266900 0.32062200 0.22099900 1.0
O O22 1 0.74733100 0.67937800 0.77900100 1.0
O O23 1 0.71650600 0.50000000 0.22438900 1.0
| [
[
2.316291411672454,
1.371999457415265,
1.698566494115717
],
[
0,
0,
2.501922495
],
[
-0.09851418441680332,
2.6903314610664686,
1.6985664941157173
],
[
1.1088886136278253,
2.0311654592408668,
-0.8033560008842829
],
[
3.5878283913625997,
0.67782... | [
[
4.8294003693719825,
0,
-0.803356000884283
],
[
-2.611623142116332,
4.0623309184817336,
-0.8033560008842829
],
[
0,
0,
5.00384499
]
] | [
3,
3,
3,
3,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.585044 | 1.386 | 0 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-1187617 | mp-1187617 | YbNdMg2 | # generated using pymatgen
data_YbNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53615254
_cell_length_b 5.53615254
_cell_length_c 5.53615254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdMg2
_chemical_formula_sum 'Yb1 Nd1 Mg2'
_cell_volume 119.98007940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82930201
_cell_length_b 7.82930201
_cell_length_c 7.82930201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdMg2
_chemical_formula_sum 'Yb4 Nd4 Mg8'
_cell_volume 479.92031861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.1962991592438303,
2.260124810202174,
5.53615254
],
[
4.794448738865746,
3.39018721530326,
8.30422881
],
[
1.5981495796219176,
1.1300624051010866,
2.768076270000002
]
] | [
[
4.794448738865746,
0,
2.76807627
],
[
1.5981495796219154,
4.520249620404346,
2.7680762700000003
],
[
0,
0,
5.536152540000001
]
] | [
70,
60,
12,
12
] | [
1,
1,
1
] | -0.083233 | 0 | 0.006345 | 225 | 225 | [
"Mg",
"Nd",
"Yb"
] |
mp-505297 | mp-505297 | NbSbRu | # generated using pymatgen
data_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38556677
_cell_length_b 4.38556677
_cell_length_c 4.38556677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSbRu
_chemical_formula_sum 'Nb1 Sb1 Ru1'
_cell_volume 59.64337130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20212800
_cell_length_b 6.20212800
_cell_length_c 6.20212800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSbRu
_chemical_formula_sum 'Nb4 Sb4 Ru4'
_cell_volume 238.57348575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.532008155208577,
1.7904001365676256,
4.385566769999999
],
[
3.798012232812866,
2.6856002048514385,
6.578350154999999
]
] | [
[
3.7980122328128663,
0,
2.1927833849999994
],
[
1.266004077604288,
3.5808002731352513,
2.1927833849999994
],
[
0,
0,
4.38556677
]
] | [
41,
51,
44
] | [
1,
1,
1
] | -0.481234 | 0.6232 | 0 | 216 | 216 | [
"Nb",
"Sb",
"Ru"
] |
mp-15802 | mp-15802 | Tm2MgSe4 | # generated using pymatgen
data_Tm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19094818
_cell_length_b 8.19094818
_cell_length_c 8.19094818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgSe4
_chemical_formula_sum 'Tm4 Mg2 Se8'
_cell_volume 388.58634627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.12500000 1
Tm Tm1 1 0.12500000 0.12500000 0.12500000 1
Tm Tm2 1 0.62500000 0.12500000 0.12500000 1
Tm Tm3 1 0.12500000 0.12500000 0.62500000 1
Mg Mg4 1 0.75000000 0.75000000 0.75000000 1
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1
Se Se6 1 0.36958400 0.36958400 0.89124700 1
Se Se7 1 0.88041600 0.35875300 0.88041600 1
Se Se8 1 0.88041600 0.88041600 0.35875300 1
Se Se9 1 0.36958400 0.36958400 0.36958400 1
Se Se10 1 0.36958400 0.89124700 0.36958400 1
Se Se11 1 0.35875300 0.88041600 0.88041600 1
Se Se12 1 0.88041600 0.88041600 0.88041600 1
Se Se13 1 0.89124700 0.36958400 0.36958400 1
| # generated using pymatgen
data_Tm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58375000
_cell_length_b 11.58375000
_cell_length_c 11.58375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgSe4
_chemical_formula_sum 'Tm16 Mg8 Se32'
_cell_volume 1554.34538704
_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
Tm Tm0 1 0.37500000 0.37500000 0.62500000 1.0
Tm Tm1 1 0.12500000 0.12500000 0.62500000 1.0
Tm Tm2 1 0.37500000 0.12500000 0.87500000 1.0
Tm Tm3 1 0.12500000 0.37500000 0.87500000 1.0
Tm Tm4 1 0.37500000 0.87500000 0.12500000 1.0
Tm Tm5 1 0.12500000 0.62500000 0.12500000 1.0
Tm Tm6 1 0.37500000 0.62500000 0.37500000 1.0
Tm Tm7 1 0.12500000 0.87500000 0.37500000 1.0
Tm Tm8 1 0.87500000 0.37500000 0.12500000 1.0
Tm Tm9 1 0.62500000 0.12500000 0.12500000 1.0
Tm Tm10 1 0.87500000 0.12500000 0.37500000 1.0
Tm Tm11 1 0.62500000 0.37500000 0.37500000 1.0
Tm Tm12 1 0.87500000 0.87500000 0.62500000 1.0
Tm Tm13 1 0.62500000 0.62500000 0.62500000 1.0
Tm Tm14 1 0.87500000 0.62500000 0.87500000 1.0
Tm Tm15 1 0.62500000 0.87500000 0.87500000 1.0
Mg Mg16 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg17 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg18 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg19 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg20 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg21 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg22 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg23 1 0.00000000 0.00000000 0.00000000 1.0
Se Se24 1 0.36958433 0.63041567 0.13041567 1.0
Se Se25 1 0.11958433 0.11958433 0.38041567 1.0
Se Se26 1 0.38041567 0.11958433 0.11958433 1.0
Se Se27 1 0.36958433 0.36958433 0.86958433 1.0
Se Se28 1 0.13041567 0.13041567 0.86958433 1.0
Se Se29 1 0.11958433 0.38041567 0.11958433 1.0
Se Se30 1 0.38041567 0.38041567 0.38041567 1.0
Se Se31 1 0.13041567 0.86958433 0.13041567 1.0
Se Se32 1 0.36958433 0.13041567 0.63041567 1.0
Se Se33 1 0.11958433 0.61958433 0.88041567 1.0
Se Se34 1 0.38041567 0.61958433 0.61958433 1.0
Se Se35 1 0.36958433 0.86958433 0.36958433 1.0
Se Se36 1 0.13041567 0.63041567 0.36958433 1.0
Se Se37 1 0.11958433 0.88041567 0.61958433 1.0
Se Se38 1 0.38041567 0.88041567 0.88041567 1.0
Se Se39 1 0.13041567 0.36958433 0.63041567 1.0
Se Se40 1 0.86958433 0.63041567 0.63041567 1.0
Se Se41 1 0.61958433 0.11958433 0.88041567 1.0
Se Se42 1 0.88041567 0.11958433 0.61958433 1.0
Se Se43 1 0.86958433 0.36958433 0.36958433 1.0
Se Se44 1 0.63041567 0.13041567 0.36958433 1.0
Se Se45 1 0.61958433 0.38041567 0.61958433 1.0
Se Se46 1 0.88041567 0.38041567 0.88041567 1.0
Se Se47 1 0.63041567 0.86958433 0.63041567 1.0
Se Se48 1 0.86958433 0.13041567 0.13041567 1.0
Se Se49 1 0.61958433 0.61958433 0.38041567 1.0
Se Se50 1 0.88041567 0.61958433 0.11958433 1.0
Se Se51 1 0.86958433 0.86958433 0.86958433 1.0
Se Se52 1 0.63041567 0.63041567 0.86958433 1.0
Se Se53 1 0.61958433 0.88041567 0.11958433 1.0
Se Se54 1 0.88041567 0.88041567 0.38041567 1.0
Se Se55 1 0.63041567 0.36958433 0.13041567 1.0
| [
[
8.275830739122233,
5.851896035585406,
14.334159314999997
],
[
4.7290461366412755,
5.851896035585406,
12.286422269999997
],
[
8.275830739122231,
5.851896035585407,
10.238685224999998
],
[
7.093569204961914,
2.507955443822318,
12.28642227
],
[
2.36... | [
[
7.093569204961913,
0,
4.095474089999999
],
[
2.3645230683206386,
6.687881183526177,
4.095474089999998
],
[
0,
0,
8.19094818
]
] | [
69,
69,
69,
69,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.958263 | 1.4035 | 0.003445 | 227 | 227 | [
"Mg",
"Se",
"Tm"
] |
mp-1227123 | mp-1227123 | CaLaFeO4 | # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78647762
_cell_length_b 6.78647762
_cell_length_c 5.50738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.07167032
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeO4
_chemical_formula_sum 'Ca2 La2 Fe2 O8'
_cell_volume 188.28594274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89540900 0.10459100 0.25000000 1
Ca Ca1 1 0.10459100 0.89540900 0.75000000 1
La La2 1 0.39175800 0.60824200 0.75000000 1
La La3 1 0.60824200 0.39175800 0.25000000 1
Fe Fe4 1 0.24582600 0.75417400 0.25000000 1
Fe Fe5 1 0.75417400 0.24582600 0.75000000 1
O O6 1 0.07960100 0.92039900 0.25000000 1
O O7 1 0.57765800 0.42234200 0.75000000 1
O O8 1 0.42234200 0.57765800 0.25000000 1
O O9 1 0.92039900 0.07960100 0.75000000 1
O O10 1 0.53571800 0.02921400 0.03260900 1
O O11 1 0.97078600 0.46428200 0.46739100 1
O O12 1 0.46428200 0.97078600 0.53260900 1
O O13 1 0.02921400 0.53571800 0.96739100 1
| # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51286200
_cell_length_b 12.40296200
_cell_length_c 5.50738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeO4
_chemical_formula_sum 'Ca4 La4 Fe4 O16'
_cell_volume 376.57188577
_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 0.10459100 0.75000000 1.0
Ca Ca1 1 0.50000000 0.39540900 0.25000000 1.0
Ca Ca2 1 0.50000000 0.60459100 0.75000000 1.0
Ca Ca3 1 0.00000000 0.89540900 0.25000000 1.0
La La4 1 0.50000000 0.10824200 0.25000000 1.0
La La5 1 0.00000000 0.39175800 0.75000000 1.0
La La6 1 0.00000000 0.60824200 0.25000000 1.0
La La7 1 0.50000000 0.89175800 0.75000000 1.0
Fe Fe8 1 0.50000000 0.25417400 0.75000000 1.0
Fe Fe9 1 0.00000000 0.24582600 0.25000000 1.0
Fe Fe10 1 0.00000000 0.75417400 0.75000000 1.0
Fe Fe11 1 0.50000000 0.74582600 0.25000000 1.0
O O12 1 0.50000000 0.42039900 0.75000000 1.0
O O13 1 0.00000000 0.42234200 0.25000000 1.0
O O14 1 0.50000000 0.07765800 0.75000000 1.0
O O15 1 0.00000000 0.07960100 0.25000000 1.0
O O16 1 0.21753400 0.24674800 0.96739100 1.0
O O17 1 0.78246600 0.24674800 0.53260900 1.0
O O18 1 0.28246600 0.25325200 0.46739100 1.0
O O19 1 0.71753400 0.25325200 0.03260900 1.0
O O20 1 0.00000000 0.92039900 0.75000000 1.0
O O21 1 0.50000000 0.92234200 0.25000000 1.0
O O22 1 0.00000000 0.57765800 0.75000000 1.0
O O23 1 0.50000000 0.57960100 0.25000000 1.0
O O24 1 0.71753400 0.74674800 0.96739100 1.0
O O25 1 0.28246600 0.74674800 0.53260900 1.0
O O26 1 0.78246600 0.75325200 0.46739100 1.0
O O27 1 0.21753400 0.75325200 0.03260900 1.0
| [
[
4.130538,
0.5268930051562111,
1.1854158368153733
],
[
1.3768460000000018,
4.510758467305192,
3.3619291169756114
],
[
1.3768460000000011,
3.064111206912868,
0.10722928992777563
],
[
4.1305380000000005,
1.9735402655485346,
4.440115663863208
],
[
4.... | [
[
5.507384,
0,
3.372300093637673e-16
],
[
1.9286994743568986e-15,
5.037651472461403,
-2.2391326662090156
],
[
0,
0,
6.786477619999999
]
] | [
20,
20,
57,
57,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.904751 | 1.4238 | 0.07763 | 20 | 20 | [
"Ca",
"Fe",
"La",
"O"
] |
mp-9212 | mp-9212 | NaAlO2 | # generated using pymatgen
data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28576000
_cell_length_b 5.46467800
_cell_length_c 7.06330800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02348478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.48513600 0.43015900 0.12271100 1
Na Na1 1 0.98513600 0.06984100 0.62271100 1
Na Na2 1 0.98513600 0.56984100 0.87728900 1
Na Na3 1 0.48513600 0.93015900 0.37728900 1
Al Al4 1 0.00044700 0.56100700 0.37410600 1
Al Al5 1 0.50044700 0.43899300 0.62589400 1
Al Al6 1 0.50044700 0.93899300 0.87410600 1
Al Al7 1 0.00044700 0.06100700 0.12589400 1
O O8 1 0.92930700 0.87451900 0.32638900 1
O O9 1 0.42930700 0.12548100 0.67361100 1
O O10 1 0.42930700 0.62548100 0.82638900 1
O O11 1 0.92930700 0.37451900 0.17361100 1
O O12 1 0.32951000 0.53279500 0.42244800 1
O O13 1 0.32951000 0.03279500 0.07755200 1
O O14 1 0.82951000 0.96720500 0.92244800 1
O O15 1 0.82951000 0.46720500 0.57755200 1
| # generated using pymatgen
data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28576000
_cell_length_b 5.46467800
_cell_length_c 7.06330800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02348478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.48513600 0.43015900 0.12271100 1.0
Na Na1 1 0.98513600 0.06984100 0.62271100 1.0
Na Na2 1 0.98513600 0.56984100 0.87728900 1.0
Na Na3 1 0.48513600 0.93015900 0.37728900 1.0
Al Al4 1 0.00044700 0.56100700 0.37410600 1.0
Al Al5 1 0.50044700 0.43899300 0.62589400 1.0
Al Al6 1 0.50044700 0.93899300 0.87410600 1.0
Al Al7 1 0.00044700 0.06100700 0.12589400 1.0
O O8 1 0.92930700 0.87451900 0.32638900 1.0
O O9 1 0.42930700 0.12548100 0.67361100 1.0
O O10 1 0.42930700 0.62548100 0.82638900 1.0
O O11 1 0.92930700 0.37451900 0.17361100 1.0
O O12 1 0.32951000 0.53279500 0.42244800 1.0
O O13 1 0.32951000 0.03279500 0.07755200 1.0
O O14 1 0.82951000 0.96720500 0.92244800 1.0
O O15 1 0.82951000 0.46720500 0.57755200 1.0
| [
[
2.56431246336,
2.3506804238020003,
0.8667455879880003
],
[
5.20719246336,
0.38165857619800003,
4.398399587988001
],
[
5.20719246336,
3.1139975761980003,
6.196562412012001
],
[
2.5643124633599994,
5.083019423802,
2.6649084120120006
],
[
0.00236273... | [
[
5.28576,
0,
3.2365945325305566e-16
],
[
-3.34615021053548e-16,
5.464678,
3.34615021053548e-16
],
[
0,
0,
7.063308
]
] | [
11,
11,
11,
11,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.933971 | 3.8149 | 0 | 33 | 33 | [
"Na",
"Al",
"O"
] |
mp-1078580 | mp-1078580 | Sr2TiMoO6 | # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65619763
_cell_length_b 5.65619763
_cell_length_c 5.65619763
_cell_angle_alpha 119.79006715
_cell_angle_beta 119.79006715
_cell_angle_gamma 90.36400059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMoO6
_chemical_formula_sum 'Sr2 Ti1 Mo1 O6'
_cell_volume 128.35864672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76432300 0.72076600 0.48508900 1
O O5 1 0.23567700 0.27923400 0.51491100 1
O O6 1 0.27923400 0.76432300 0.04355700 1
O O7 1 0.72076600 0.23567700 0.95644300 1
O O8 1 0.25258800 0.25258800 0.00000000 1
O O9 1 0.74741200 0.74741200 0.00000000 1
| # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67413600
_cell_length_b 5.67413600
_cell_length_c 7.97362200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMoO6
_chemical_formula_sum 'Sr4 Ti2 Mo2 O12'
_cell_volume 256.71729355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.22076600 0.26432300 0.50000000 1.0
O O9 1 0.27923400 0.23567700 0.00000000 1.0
O O10 1 0.26432300 0.77923400 0.50000000 1.0
O O11 1 0.23567700 0.72076600 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.25258800 1.0
O O13 1 0.00000000 0.00000000 0.74741200 1.0
O O14 1 0.72076600 0.76432300 0.00000000 1.0
O O15 1 0.77923400 0.73567700 0.50000000 1.0
O O16 1 0.76432300 0.27923400 0.00000000 1.0
O O17 1 0.73567700 0.22076600 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.75258800 1.0
O O19 1 0.50000000 0.50000000 0.24741200 1.0
| [
[
0.010417079840663757,
3.4673028428760384,
-0.017966815874257545
],
[
1.639719073932612,
1.1557676142920126,
2.828098814853655
],
[
-1.629301994091948,
2.3115352285840256,
2.8101319992720866
],
[
0,
0,
0
],
[
1.7595862831120932,
1.089551376133... | [
[
4.908740141957172,
0,
-2.810131999564776
],
[
-3.2586039881838964,
4.623070457168051,
-0.03593363145582619
],
[
0,
0,
5.656197629999999
]
] | [
38,
38,
22,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.048263 | 0 | 0.026626 | 87 | 87 | [
"Mo",
"O",
"Sr",
"Ti"
] |
mp-20238 | mp-20238 | Th(FeGe)2 | # generated using pymatgen
data_Th(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72846104
_cell_length_b 5.72846104
_cell_length_c 5.72846104
_cell_angle_alpha 137.74022995
_cell_angle_beta 137.74022995
_cell_angle_gamma 61.30108219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(FeGe)2
_chemical_formula_sum 'Th1 Fe2 Ge2'
_cell_volume 84.06023411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.63614500 0.63614500 0.00000000 1
Ge Ge4 1 0.36385500 0.36385500 0.00000000 1
| # generated using pymatgen
data_Th(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13003000
_cell_length_b 4.13003000
_cell_length_c 9.85630600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(FeGe)2
_chemical_formula_sum 'Th2 Fe4 Ge4'
_cell_volume 168.12046814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.86385500 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63614500 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36385500 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13614500 1.0
| [
[
0,
0,
0
],
[
2.745418737979722,
0.952284894862847,
1.3754233447521689
],
[
0.53155609266261,
2.8568546845885407,
1.3754233449765507
],
[
2.084631153638966,
2.423165097770103,
-0.33439182427172465
],
[
1.1923436770033657,
1.385974481681285,
... | [
[
3.852350060638278,
0,
-1.4888071753600218
],
[
-0.5753752299959463,
3.809139579451388,
-1.48880717491126
],
[
0,
0,
5.728461040000001
]
] | [
90,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.48671 | 0 | 0 | 139 | 139 | [
"Th",
"Fe",
"Ge"
] |
mp-1213141 | mp-1213141 | CuCl3 | # generated using pymatgen
data_CuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59919400
_cell_length_b 12.17420528
_cell_length_c 12.17420528
_cell_angle_alpha 112.06672626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuCl3
_chemical_formula_sum 'Cu4 Cl12'
_cell_volume 494.36494551
_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
Cu Cu0 1 0.00000000 0.81377300 0.18622700 1
Cu Cu1 1 0.00000000 0.18622700 0.81377300 1
Cu Cu2 1 0.00000000 0.71527200 0.71527200 1
Cu Cu3 1 0.00000000 0.28472800 0.28472800 1
Cl Cl4 1 0.50000000 0.88105400 0.11894600 1
Cl Cl5 1 0.50000000 0.11894600 0.88105400 1
Cl Cl6 1 0.00000000 0.53679200 0.71286500 1
Cl Cl7 1 0.00000000 0.46320800 0.28713500 1
Cl Cl8 1 0.00000000 0.28713500 0.46320800 1
Cl Cl9 1 0.00000000 0.71286500 0.53679200 1
Cl Cl10 1 0.50000000 0.81832400 0.81832400 1
Cl Cl11 1 0.50000000 0.18167600 0.18167600 1
Cl Cl12 1 0.00000000 0.62157400 0.11709000 1
Cl Cl13 1 0.00000000 0.37842600 0.88291000 1
Cl Cl14 1 0.00000000 0.88291000 0.37842600 1
Cl Cl15 1 0.00000000 0.11709000 0.62157400 1
| # generated using pymatgen
data_CuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.60370200
_cell_length_b 20.19367200
_cell_length_c 3.59919400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuCl3
_chemical_formula_sum 'Cu8 Cl24'
_cell_volume 988.72989080
_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
Cu Cu0 1 0.50000000 0.31377300 0.00000000 1.0
Cu Cu1 1 0.50000000 0.68622700 0.00000000 1.0
Cu Cu2 1 0.71527200 0.00000000 0.00000000 1.0
Cu Cu3 1 0.28472800 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.81377300 0.00000000 1.0
Cu Cu5 1 0.00000000 0.18622700 0.00000000 1.0
Cu Cu6 1 0.21527200 0.50000000 0.00000000 1.0
Cu Cu7 1 0.78472800 0.50000000 0.00000000 1.0
Cl Cl8 1 0.50000000 0.38105400 0.50000000 1.0
Cl Cl9 1 0.50000000 0.61894600 0.50000000 1.0
Cl Cl10 1 0.62482850 0.91196350 0.00000000 1.0
Cl Cl11 1 0.37517150 0.08803650 0.00000000 1.0
Cl Cl12 1 0.37517150 0.91196350 0.00000000 1.0
Cl Cl13 1 0.62482850 0.08803650 0.00000000 1.0
Cl Cl14 1 0.81832400 0.00000000 0.50000000 1.0
Cl Cl15 1 0.18167600 0.00000000 0.50000000 1.0
Cl Cl16 1 0.36933200 0.25224200 0.00000000 1.0
Cl Cl17 1 0.63066800 0.74775800 0.00000000 1.0
Cl Cl18 1 0.63066800 0.25224200 0.00000000 1.0
Cl Cl19 1 0.36933200 0.74775800 0.00000000 1.0
Cl Cl20 1 0.00000000 0.88105400 0.50000000 1.0
Cl Cl21 1 0.00000000 0.11894600 0.50000000 1.0
Cl Cl22 1 0.12482850 0.41196350 0.00000000 1.0
Cl Cl23 1 0.87517150 0.58803650 0.00000000 1.0
Cl Cl24 1 0.87517150 0.41196350 0.00000000 1.0
Cl Cl25 1 0.12482850 0.58803650 0.00000000 1.0
Cl Cl26 1 0.31832400 0.50000000 0.50000000 1.0
Cl Cl27 1 0.68167600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.86933200 0.75224200 0.00000000 1.0
Cl Cl29 1 0.13066800 0.24775800 0.00000000 1.0
Cl Cl30 1 0.13066800 0.75224200 0.00000000 1.0
Cl Cl31 1 0.86933200 0.24775800 0.00000000 1.0
| [
[
-5.621936343631375e-16,
9.1813188056272,
-1.4547716318098718
],
[
-1.2865459279988892e-16,
2.1010889489028717,
9.055296833350114
],
[
-4.941443931393522e-16,
8.069990359398233,
5.436442861956094
],
[
-1.9670383402367419e-16,
3.2124173951318378,
2.1640823... | [
[
3.599194,
0,
2.2038707058051794e-16
],
[
-6.908482271630264e-16,
11.282407754530071,
-4.573680078459757
],
[
0,
0,
12.17420528
]
] | [
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.620081 | 0 | 0.067469 | 65 | 65 | [
"Cl",
"Cu"
] |
mp-1111243 | mp-1111243 | K2LiYI6 | # generated using pymatgen
data_K2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46216747
_cell_length_b 8.46216747
_cell_length_c 8.46216747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiYI6
_chemical_formula_sum 'K2 Li1 Y1 I6'
_cell_volume 428.47930382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74786000 0.25214000 0.25214000 1
I I5 1 0.25214000 0.25214000 0.74786000 1
I I6 1 0.25214000 0.74786000 0.74786000 1
I I7 1 0.25214000 0.74786000 0.25214000 1
I I8 1 0.74786000 0.25214000 0.74786000 1
I I9 1 0.74786000 0.74786000 0.25214000 1
| # generated using pymatgen
data_K2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96731200
_cell_length_b 11.96731200
_cell_length_c 11.96731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiYI6
_chemical_formula_sum 'K8 Li4 Y4 I24'
_cell_volume 1713.91721662
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25214000 0.00000000 1.0
I I17 1 0.75214000 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74786000 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75214000 1.0
I I20 1 0.00000000 0.50000000 0.24786000 1.0
I I21 1 0.74786000 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75214000 0.50000000 1.0
I I23 1 0.75214000 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24786000 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25214000 1.0
I I26 1 0.00000000 0.00000000 0.74786000 1.0
I I27 1 0.74786000 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25214000 0.50000000 1.0
I I29 1 0.25214000 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74786000 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25214000 1.0
I I32 1 0.50000000 0.50000000 0.74786000 1.0
I I33 1 0.24786000 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75214000 0.00000000 1.0
I I35 1 0.25214000 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24786000 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75214000 1.0
I I38 1 0.50000000 0.00000000 0.24786000 1.0
I I39 1 0.24786000 0.50000000 0.00000000 1.0
| [
[
2.442817333366097,
1.7273327016232063,
4.231083735000003
],
[
7.32845200009829,
5.181998104869619,
12.693251205
],
[
4.885634666732193,
3.4546654032464135,
8.46216747
],
[
0,
0,
0
],
[
3.6746812582359505,
5.167212136943726,
6.364734640885... | [
[
7.3284520000982925,
0,
4.2310837349999995
],
[
2.4428173333660954,
6.909330806492825,
4.231083735
],
[
0,
0,
8.462167469999999
]
] | [
19,
19,
3,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.583544 | 3.0237 | 0.061754 | 225 | 225 | [
"I",
"K",
"Li",
"Y"
] |
mp-574338 | mp-574338 | CsGa3 | # generated using pymatgen
data_CsGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01643090
_cell_length_b 9.01643090
_cell_length_c 9.01643090
_cell_angle_alpha 137.98347088
_cell_angle_beta 137.98347088
_cell_angle_gamma 60.92831462
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGa3
_chemical_formula_sum 'Cs3 Ga9'
_cell_volume 324.80964403
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.12982200 0.62982200 0.50000000 1
Cs Cs2 1 0.37017800 0.87017800 0.50000000 1
Ga Ga3 1 0.77600000 0.98955000 0.21355000 1
Ga Ga4 1 0.08547700 0.39424600 0.69123100 1
Ga Ga5 1 0.70301500 0.39424600 0.30876900 1
Ga Ga6 1 0.77600000 0.56245000 0.78645000 1
Ga Ga7 1 0.01045000 0.22400000 0.78645000 1
Ga Ga8 1 0.43755000 0.22400000 0.21355000 1
Ga Ga9 1 0.60575400 0.91452300 0.30876900 1
Ga Ga10 1 0.60575400 0.29698500 0.69123100 1
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CsGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46482800
_cell_length_b 6.46482800
_cell_length_c 15.54336201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGa3
_chemical_formula_sum 'Cs6 Ga18'
_cell_volume 649.61928892
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.87017800 1.0
Cs Cs2 1 0.00000000 0.50000000 0.62982200 1.0
Cs Cs3 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs4 1 0.50000000 0.00000000 0.37017800 1.0
Cs Cs5 1 0.50000000 0.00000000 0.12982200 1.0
Ga Ga6 1 0.50000000 0.71355000 0.72400000 1.0
Ga Ga7 1 0.69123100 0.00000000 0.60575400 1.0
Ga Ga8 1 0.30876900 0.00000000 0.60575400 1.0
Ga Ga9 1 0.50000000 0.28645000 0.72400000 1.0
Ga Ga10 1 0.78645000 0.00000000 0.77600000 1.0
Ga Ga11 1 0.21355000 0.00000000 0.77600000 1.0
Ga Ga12 1 0.50000000 0.80876900 0.89424600 1.0
Ga Ga13 1 0.50000000 0.19123100 0.89424600 1.0
Ga Ga14 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga15 1 0.00000000 0.21355000 0.22400000 1.0
Ga Ga16 1 0.19123100 0.50000000 0.10575400 1.0
Ga Ga17 1 0.80876900 0.50000000 0.10575400 1.0
Ga Ga18 1 0.00000000 0.78645000 0.22400000 1.0
Ga Ga19 1 0.28645000 0.50000000 0.27600000 1.0
Ga Ga20 1 0.71355000 0.50000000 0.27600000 1.0
Ga Ga21 1 0.00000000 0.30876900 0.39424600 1.0
Ga Ga22 1 0.00000000 0.69123100 0.39424600 1.0
Ga Ga23 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
0.22291663570717987,
3.759476925074569,
0.5804674144015124
],
[
1.4595611413905878,
5.194188376569156,
3.80064807415068
],
[
4.182631571996643,
3.357326032606341,
1.875000900508892
],
[
0.16496419906879015,
2.353297820341221,
... | [
[
6.035102639139446,
0,
-2.3176577058342622
],
[
-0.8900490283146366,
5.969110201095816,
-2.317657705687117
],
[
0,
0,
9.0164309
]
] | [
55,
55,
55,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.158028 | 0.1274 | 0 | 119 | 119 | [
"Cs",
"Ga"
] |
mp-755236 | mp-755236 | HoTiO3 | # generated using pymatgen
data_HoTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32805500
_cell_length_b 5.69245100
_cell_length_c 7.67449500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiO3
_chemical_formula_sum 'Ho4 Ti4 O12'
_cell_volume 232.76506970
_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 0.48082700 0.42808900 0.75000000 1
Ho Ho1 1 0.01917300 0.92808900 0.75000000 1
Ho Ho2 1 0.98082700 0.07191100 0.25000000 1
Ho Ho3 1 0.51917300 0.57191100 0.25000000 1
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.37870300 0.95374400 0.25000000 1
O O9 1 0.31321700 0.69533300 0.94062900 1
O O10 1 0.31321700 0.69533300 0.55937100 1
O O11 1 0.18678300 0.19533300 0.94062900 1
O O12 1 0.18678300 0.19533300 0.55937100 1
O O13 1 0.12129700 0.45374400 0.25000000 1
O O14 1 0.87870300 0.54625600 0.75000000 1
O O15 1 0.81321700 0.80466700 0.44062900 1
O O16 1 0.81321700 0.80466700 0.05937100 1
O O17 1 0.68678300 0.30466700 0.44062900 1
O O18 1 0.68678300 0.30466700 0.05937100 1
O O19 1 0.62129700 0.04625600 0.75000000 1
| # generated using pymatgen
data_HoTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32805500
_cell_length_b 5.69245100
_cell_length_c 7.67449500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiO3
_chemical_formula_sum 'Ho4 Ti4 O12'
_cell_volume 232.76506970
_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 0.48082700 0.42808900 0.75000000 1.0
Ho Ho1 1 0.01917300 0.92808900 0.75000000 1.0
Ho Ho2 1 0.98082700 0.07191100 0.25000000 1.0
Ho Ho3 1 0.51917300 0.57191100 0.25000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.37870300 0.95374400 0.25000000 1.0
O O9 1 0.31321700 0.69533300 0.94062900 1.0
O O10 1 0.31321700 0.69533300 0.55937100 1.0
O O11 1 0.18678300 0.19533300 0.94062900 1.0
O O12 1 0.18678300 0.19533300 0.55937100 1.0
O O13 1 0.12129700 0.45374400 0.25000000 1.0
O O14 1 0.87870300 0.54625600 0.75000000 1.0
O O15 1 0.81321700 0.80466700 0.44062900 1.0
O O16 1 0.81321700 0.80466700 0.05937100 1.0
O O17 1 0.68678300 0.30466700 0.44062900 1.0
O O18 1 0.68678300 0.30466700 0.05937100 1.0
O O19 1 0.62129700 0.04625600 0.75000000 1.0
| [
[
2.561872701485,
2.436875656139,
5.75587125
],
[
0.10215479851499967,
5.283101156139001,
5.75587125
],
[
5.2259002014850005,
0.40934984386100004,
1.9186237500000005
],
[
2.766182298515,
3.255575343861,
1.9186237500000005
],
[
2.6640275,
0,
... | [
[
5.328055,
0,
3.2624927507155255e-16
],
[
-3.485620948226575e-16,
5.692451,
3.485620948226575e-16
],
[
0,
0,
7.674495
]
] | [
67,
67,
67,
67,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.63867 | 0 | 0.058383 | 62 | 62 | [
"Ho",
"O",
"Ti"
] |
mp-1207039 | mp-1207039 | La2Cu2I | # generated using pymatgen
data_La2Cu2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25901459
_cell_length_b 4.25901459
_cell_length_c 17.59004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000916
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2I
_chemical_formula_sum 'La4 Cu4 I2'
_cell_volume 276.32222826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10699500 1
La La1 1 0.00000000 0.00000000 0.89300500 1
La La2 1 0.00000000 0.00000000 0.60699500 1
La La3 1 0.00000000 0.00000000 0.39300500 1
Cu Cu4 1 0.33333300 0.66666700 0.50083800 1
Cu Cu5 1 0.66666700 0.33333300 0.49916200 1
Cu Cu6 1 0.66666700 0.33333300 0.00083800 1
Cu Cu7 1 0.33333300 0.66666700 0.99916200 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_La2Cu2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25901459
_cell_length_b 4.25901459
_cell_length_c 17.59004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2I
_chemical_formula_sum 'La4 Cu4 I2'
_cell_volume 276.32225381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10699500 1.0
La La1 1 0.00000000 0.00000000 0.89300500 1.0
La La2 1 0.00000000 0.00000000 0.60699500 1.0
La La3 1 0.00000000 0.00000000 0.39300500 1.0
Cu Cu4 1 0.33333333 0.66666667 0.50083800 1.0
Cu Cu5 1 0.66666667 0.33333333 0.49916200 1.0
Cu Cu6 1 0.66666667 0.33333333 0.00083800 1.0
Cu Cu7 1 0.33333333 0.66666667 0.99916200 1.0
I I8 1 0.33333333 0.66666667 0.25000000 1.0
I I9 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
15.707999028230002
],
[
0,
0,
1.8820469717699992
],
[
0,
0,
6.912976028230001
],
[
0,
0,
10.677069971769999
],
[
2.1295070001625707,
1.2294716667510064,
8.780282541452001
],
[
3.604888979796776e-16,
2.4589433335020128,
... | [
[
4.25901400032514,
0,
1.2064804742234703e-15
],
[
-2.1295070001625698,
3.688415000253019,
2.607894292582688e-16
],
[
0,
0,
17.590046
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
53,
53
] | [
1,
1,
1
] | -0.676052 | 0 | 0.003949 | 194 | 194 | [
"Cu",
"I",
"La"
] |
mp-1206778 | mp-1206778 | NdSiPt3 | # generated using pymatgen
data_NdSiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12246400
_cell_length_b 4.12246400
_cell_length_c 5.49638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiPt3
_chemical_formula_sum 'Nd1 Si1 Pt3'
_cell_volume 93.40948299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.68519800 1
Si Si1 1 0.00000000 0.00000000 0.97253300 1
Pt Pt2 1 0.50000000 0.00000000 0.19810400 1
Pt Pt3 1 0.00000000 0.50000000 0.19810400 1
Pt Pt4 1 0.00000000 0.00000000 0.55426200 1
| # generated using pymatgen
data_NdSiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12246400
_cell_length_b 4.12246400
_cell_length_c 5.49638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiPt3
_chemical_formula_sum 'Nd1 Si1 Pt3'
_cell_volume 93.40948299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.68519800 1.0
Si Si1 1 0.00000000 0.00000000 0.97253300 1.0
Pt Pt2 1 0.50000000 0.00000000 0.19810400 1.0
Pt Pt3 1 0.00000000 0.50000000 0.19810400 1.0
Pt Pt4 1 0.00000000 0.00000000 0.55426200 1.0
| [
[
2.061232,
2.061232,
3.766112694428
],
[
0,
0,
5.345416765738
],
[
2.061232,
0,
1.0888560521440003
],
[
-1.2621405855500484e-16,
2.061232,
1.0888560521440003
],
[
0,
0,
3.0464378971320003
]
] | [
[
4.122464,
0,
2.524281171100097e-16
],
[
-2.524281171100097e-16,
4.122464,
2.524281171100097e-16
],
[
0,
0,
5.496386
]
] | [
60,
14,
78,
78,
78
] | [
1,
1,
1
] | -1.055526 | 0 | 0 | 99 | 99 | [
"Nd",
"Pt",
"Si"
] |
mp-1077297 | mp-1077297 | Zr2Ir | # generated using pymatgen
data_Zr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45491418
_cell_length_b 5.45491418
_cell_length_c 5.45491418
_cell_angle_alpha 106.29490190
_cell_angle_beta 106.29490190
_cell_angle_gamma 116.02972547
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ir
_chemical_formula_sum 'Zr4 Ir2'
_cell_volume 123.71001131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67160700 0.17160700 0.84321400 1
Zr Zr1 1 0.32839300 0.82839300 0.15678600 1
Zr Zr2 1 0.82839300 0.67160700 0.50000000 1
Zr Zr3 1 0.17160700 0.32839300 0.50000000 1
Ir Ir4 1 0.75000000 0.75000000 0.00000000 1
Ir Ir5 1 0.25000000 0.25000000 0.00000000 1
| # generated using pymatgen
data_Zr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54325401
_cell_length_b 6.54325401
_cell_length_c 5.77892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ir
_chemical_formula_sum 'Zr8 Ir4'
_cell_volume 247.42002324
_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 0.17160700 0.67160700 0.00000000 1.0
Zr Zr1 1 0.32839300 0.82839300 0.50000000 1.0
Zr Zr2 1 0.17160700 0.32839300 0.50000000 1.0
Zr Zr3 1 0.32839300 0.17160700 0.00000000 1.0
Zr Zr4 1 0.67160700 0.17160700 0.50000000 1.0
Zr Zr5 1 0.82839300 0.32839300 0.00000000 1.0
Zr Zr6 1 0.67160700 0.82839300 0.00000000 1.0
Zr Zr7 1 0.82839300 0.67160700 0.50000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.25000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.75000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.75000000 1.0
Ir Ir11 1 0.50000000 0.50000000 0.25000000 1.0
| [
[
1.2146292214497254,
0.7433092952402726,
1.9621836185922237
],
[
1.0797432887600795,
3.588153263048564,
0.43163667577002496
],
[
-1.076979213493453,
2.90904057438469,
3.309081395527147
],
[
3.3713517237032575,
1.4224219839041459,
-0.9152611011648993
],
... | [
[
5.235791703915858,
0,
-1.5305469428082814
],
[
-2.9414191937060523,
4.331462558288837,
-1.5305469428294716
],
[
0,
0,
5.454914180000001
]
] | [
40,
40,
40,
40,
77,
77
] | [
1,
1,
1
] | -0.668307 | 0 | 0.000908 | 140 | 140 | [
"Ir",
"Zr"
] |
mp-1001021 | mp-1001021 | Y2ZnSe4 | # generated using pymatgen
data_Y2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17238097
_cell_length_b 8.17238097
_cell_length_c 8.17238097
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnSe4
_chemical_formula_sum 'Y4 Zn2 Se8'
_cell_volume 385.94979373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.62500000 1
Y Y1 1 0.62500000 0.12500000 0.62500000 1
Y Y2 1 0.62500000 0.62500000 0.12500000 1
Y Y3 1 0.62500000 0.62500000 0.62500000 1
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86972400 0.37675900 0.37675900 1
Se Se7 1 0.37675900 0.86972400 0.37675900 1
Se Se8 1 0.37675900 0.37675900 0.86972400 1
Se Se9 1 0.37675900 0.37675900 0.37675900 1
Se Se10 1 0.38027600 0.87324100 0.87324100 1
Se Se11 1 0.87324100 0.38027600 0.87324100 1
Se Se12 1 0.87324100 0.87324100 0.38027600 1
Se Se13 1 0.87324100 0.87324100 0.87324100 1
| # generated using pymatgen
data_Y2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55749200
_cell_length_b 11.55749200
_cell_length_c 11.55749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnSe4
_chemical_formula_sum 'Y16 Zn8 Se32'
_cell_volume 1543.79917678
_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
Y Y0 1 0.37500000 0.62500000 0.87500000 1.0
Y Y1 1 0.37500000 0.37500000 0.12500000 1.0
Y Y2 1 0.12500000 0.87500000 0.87500000 1.0
Y Y3 1 0.12500000 0.12500000 0.12500000 1.0
Y Y4 1 0.37500000 0.12500000 0.37500000 1.0
Y Y5 1 0.37500000 0.87500000 0.62500000 1.0
Y Y6 1 0.12500000 0.37500000 0.37500000 1.0
Y Y7 1 0.12500000 0.62500000 0.62500000 1.0
Y Y8 1 0.87500000 0.62500000 0.37500000 1.0
Y Y9 1 0.87500000 0.37500000 0.62500000 1.0
Y Y10 1 0.62500000 0.87500000 0.37500000 1.0
Y Y11 1 0.62500000 0.12500000 0.62500000 1.0
Y Y12 1 0.87500000 0.12500000 0.87500000 1.0
Y Y13 1 0.87500000 0.87500000 0.12500000 1.0
Y Y14 1 0.62500000 0.37500000 0.87500000 1.0
Y Y15 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn17 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn19 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn21 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.12324133 0.87675867 0.12324133 1.0
Se Se25 1 0.12324133 0.12324133 0.87675867 1.0
Se Se26 1 0.37675867 0.62324133 0.12324133 1.0
Se Se27 1 0.37675867 0.37675867 0.87675867 1.0
Se Se28 1 0.12675867 0.37324133 0.12675867 1.0
Se Se29 1 0.12675867 0.12675867 0.37324133 1.0
Se Se30 1 0.37324133 0.12675867 0.12675867 1.0
Se Se31 1 0.37324133 0.37324133 0.37324133 1.0
Se Se32 1 0.12324133 0.37675867 0.62324133 1.0
Se Se33 1 0.12324133 0.62324133 0.37675867 1.0
Se Se34 1 0.37675867 0.12324133 0.62324133 1.0
Se Se35 1 0.37675867 0.87675867 0.37675867 1.0
Se Se36 1 0.12675867 0.87324133 0.62675867 1.0
Se Se37 1 0.12675867 0.62675867 0.87324133 1.0
Se Se38 1 0.37324133 0.62675867 0.62675867 1.0
Se Se39 1 0.37324133 0.87324133 0.87324133 1.0
Se Se40 1 0.62324133 0.87675867 0.62324133 1.0
Se Se41 1 0.62324133 0.12324133 0.37675867 1.0
Se Se42 1 0.87675867 0.62324133 0.62324133 1.0
Se Se43 1 0.87675867 0.37675867 0.37675867 1.0
Se Se44 1 0.62675867 0.37324133 0.62675867 1.0
Se Se45 1 0.62675867 0.12675867 0.87324133 1.0
Se Se46 1 0.87324133 0.12675867 0.62675867 1.0
Se Se47 1 0.87324133 0.37324133 0.87324133 1.0
Se Se48 1 0.62324133 0.37675867 0.12324133 1.0
Se Se49 1 0.62324133 0.62324133 0.87675867 1.0
Se Se50 1 0.87675867 0.12324133 0.12324133 1.0
Se Se51 1 0.87675867 0.87675867 0.87675867 1.0
Se Se52 1 0.62675867 0.87324133 0.12675867 1.0
Se Se53 1 0.62675867 0.62675867 0.37324133 1.0
Se Se54 1 0.87324133 0.62675867 0.12675867 1.0
Se Se55 1 0.87324133 0.87324133 0.37324133 1.0
| [
[
3.538744764712257,
2.502270420016431,
10.215476212500002
],
[
3.5387447647122565,
2.5022704200164294,
6.129285727500001
],
[
4.718326352949676,
5.838630980038337,
8.172380970000003
],
[
7.077489529424513,
2.5022704200164303,
8.17238097
],
[
7.077... | [
[
7.077489529424513,
0,
4.086190485000001
],
[
2.359163176474838,
6.672721120043814,
4.086190485000001
],
[
0,
0,
8.17238097
]
] | [
39,
39,
39,
39,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.77976 | 0.3947 | 0.048725 | 227 | 227 | [
"Se",
"Y",
"Zn"
] |
mp-1070375 | mp-1070375 | CsSnCl3 | # generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62488200
_cell_length_b 5.62488200
_cell_length_c 5.62488200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnCl3
_chemical_formula_sum 'Cs1 Sn1 Cl3'
_cell_volume 177.96731508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1
Cl Cl3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62488200
_cell_length_b 5.62488200
_cell_length_c 5.62488200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnCl3
_chemical_formula_sum 'Cs1 Sn1 Cl3'
_cell_volume 177.96731508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.812441,
2.812441,
2.8124410000000006
],
[
-1.7221234342203908e-16,
2.812441,
2.812441
],
[
2.812441,
2.812441,
3.4442468684407816e-16
],
[
2.812441,
0,
2.812441
]
] | [
[
5.624882,
0,
3.4442468684407816e-16
],
[
-3.4442468684407816e-16,
5.624882,
3.4442468684407816e-16
],
[
0,
0,
5.624882
]
] | [
55,
50,
17,
17,
17
] | [
1,
1,
1
] | -1.807597 | 2.1315 | 0.003906 | 221 | 221 | [
"Cl",
"Cs",
"Sn"
] |
mp-1078190 | mp-1078190 | Er2Cr2C3 | # generated using pymatgen
data_Er2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48582521
_cell_length_b 5.48582521
_cell_length_c 5.50824135
_cell_angle_alpha 74.56952728
_cell_angle_beta 74.56952728
_cell_angle_gamma 35.39981952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Cr2C3
_chemical_formula_sum 'Er2 Cr2 C3'
_cell_volume 92.20387547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39204600 0.39204600 0.81615800 1
Er Er1 1 0.60795400 0.60795400 0.18384200 1
Cr Cr2 1 0.15536400 0.15536400 0.61282700 1
Cr Cr3 1 0.84463600 0.84463600 0.38717300 1
C C4 1 0.00000000 0.00000000 0.50000000 1
C C5 1 0.71786200 0.71786200 0.73263300 1
C C6 1 0.28213800 0.28213800 0.26736700 1
| # generated using pymatgen
data_Er2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45227399
_cell_length_b 3.33572800
_cell_length_c 5.50824135
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21782641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Cr2C3
_chemical_formula_sum 'Er4 Cr4 C6'
_cell_volume 184.40775086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10795400 0.50000000 0.81615800 1.0
Er Er1 1 0.39204600 0.00000000 0.18384200 1.0
Er Er2 1 0.60795400 0.00000000 0.81615800 1.0
Er Er3 1 0.89204600 0.50000000 0.18384200 1.0
Cr Cr4 1 0.34463600 0.50000000 0.61282700 1.0
Cr Cr5 1 0.15536400 0.00000000 0.38717300 1.0
Cr Cr6 1 0.84463600 0.00000000 0.61282700 1.0
Cr Cr7 1 0.65536400 0.50000000 0.38717300 1.0
C C8 1 0.00000000 0.00000000 0.50000000 1.0
C C9 1 0.28213800 0.00000000 0.73263300 1.0
C C10 1 0.21786200 0.50000000 0.26736700 1.0
C C11 1 0.50000000 0.50000000 0.50000000 1.0
C C12 1 0.78213800 0.50000000 0.73263300 1.0
C C13 1 0.71786200 0.00000000 0.26736700 1.0
| [
[
1.6678639992125983,
1.083463582724892,
4.180454391033354
],
[
2.7803382398331686e-16,
3.934708892240797,
-0.13182015471115233
],
[
1.667863999212599,
3.45888577816455,
2.3695327073375267
],
[
2.4421117476096436e-16,
1.559286696801138,
1.679101528984675
... | [
[
3.335727998425197,
0,
2.0425443080488125e-16
],
[
-1.6678639992125976,
5.018172474965689,
-1.459607113677798
],
[
0,
0,
5.50824135
]
] | [
68,
68,
24,
24,
6,
6,
6
] | [
1,
1,
1
] | -0.327949 | 0 | 0 | 12 | 12 | [
"C",
"Cr",
"Er"
] |
mp-504667 | mp-504667 | RbIn(WO4)2 | # generated using pymatgen
data_RbIn(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97877745
_cell_length_b 5.97877745
_cell_length_c 7.90659300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999395
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn(WO4)2
_chemical_formula_sum 'Rb1 In1 W2 O8'
_cell_volume 244.76246477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 0.33333300 0.66666700 0.23565000 1
W W3 1 0.66666700 0.33333300 0.76435000 1
O O4 1 0.83460300 0.16539700 0.83458900 1
O O5 1 0.83460300 0.66920600 0.83458900 1
O O6 1 0.33079400 0.16539700 0.83458900 1
O O7 1 0.66920600 0.83460300 0.16541100 1
O O8 1 0.33333300 0.66666700 0.46025000 1
O O9 1 0.66666700 0.33333300 0.53975000 1
O O10 1 0.16539700 0.33079400 0.16541100 1
O O11 1 0.16539700 0.83460300 0.16541100 1
| # generated using pymatgen
data_RbIn(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97877745
_cell_length_b 5.97877745
_cell_length_c 7.90659300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn(WO4)2
_chemical_formula_sum 'Rb1 In1 W2 O8'
_cell_volume 244.76244959
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
W W2 1 0.33333333 0.66666667 0.23565000 1.0
W W3 1 0.66666667 0.33333333 0.76435000 1.0
O O4 1 0.83460300 0.16539700 0.83458900 1.0
O O5 1 0.83460300 0.66920600 0.83458900 1.0
O O6 1 0.33079400 0.16539700 0.83458900 1.0
O O7 1 0.66920600 0.83460300 0.16541100 1.0
O O8 1 0.33333333 0.66666667 0.46025000 1.0
O O9 1 0.66666667 0.33333333 0.53975000 1.0
O O10 1 0.16539700 0.33079400 0.16541100 1.0
O O11 1 0.16539700 0.83460300 0.16541100 1.0
| [
[
0,
0,
3.9532965
],
[
0,
0,
0
],
[
2.9893889983667945,
1.7259243324817146,
6.043404359550001
],
[
-9.614079161199677e-16,
3.45184866496343,
1.863188640450001
],
[
-1.9558597546548752e-16,
1.7127762409168692,
1.3078374547230012
],
[
... | [
[
5.978777996733588,
0,
1.6936499650448004e-15
],
[
-2.9893889983667945,
5.177772997445144,
3.660945333478437e-16
],
[
0,
0,
7.906593
]
] | [
37,
49,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146283 | 4.3023 | 0.041513 | 164 | 164 | [
"In",
"O",
"Rb",
"W"
] |
mp-19440 | mp-19440 | LiVO3 | # generated using pymatgen
data_LiVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64851181
_cell_length_b 7.64851181
_cell_length_c 5.79759828
_cell_angle_alpha 68.56626188
_cell_angle_beta 68.56626188
_cell_angle_gamma 83.53101445
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO3
_chemical_formula_sum 'Li4 V4 O12'
_cell_volume 293.78309916
_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 0.68527600 0.31472400 0.75000000 1
Li Li1 1 0.31472400 0.68527600 0.25000000 1
Li Li2 1 0.30256400 0.69743600 0.75000000 1
Li Li3 1 0.69743600 0.30256400 0.25000000 1
V V4 1 0.69399600 0.88253200 0.71306000 1
V V5 1 0.30600400 0.11746800 0.28694000 1
V V6 1 0.11746800 0.30600400 0.78694000 1
V V7 1 0.88253200 0.69399600 0.21306000 1
O O8 1 0.88783600 0.35921500 0.87466000 1
O O9 1 0.64078500 0.11216400 0.62534000 1
O O10 1 0.11216400 0.64078500 0.12534000 1
O O11 1 0.50273700 0.25514900 0.12272000 1
O O12 1 0.16772300 0.16340800 0.07633400 1
O O13 1 0.25514900 0.50273700 0.62272000 1
O O14 1 0.35921500 0.88783600 0.37466000 1
O O15 1 0.74485100 0.49726300 0.37728000 1
O O16 1 0.83659200 0.83227700 0.42366600 1
O O17 1 0.49726300 0.74485100 0.87728000 1
O O18 1 0.16340800 0.16772300 0.57633400 1
O O19 1 0.83227700 0.83659200 0.92366600 1
| # generated using pymatgen
data_LiVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40970001
_cell_length_b 10.18909601
_cell_length_c 5.79759828
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.33575036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO3
_chemical_formula_sum 'Li8 V8 O24'
_cell_volume 587.56619885
_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
Li Li0 1 0.00000000 0.31472400 0.25000000 1.0
Li Li1 1 0.00000000 0.68527600 0.75000000 1.0
Li Li2 1 0.00000000 0.69743600 0.25000000 1.0
Li Li3 1 0.00000000 0.30256400 0.75000000 1.0
Li Li4 1 0.50000000 0.81472400 0.25000000 1.0
Li Li5 1 0.50000000 0.18527600 0.75000000 1.0
Li Li6 1 0.50000000 0.19743600 0.25000000 1.0
Li Li7 1 0.50000000 0.80256400 0.75000000 1.0
V V8 1 0.28826400 0.59426800 0.28694000 1.0
V V9 1 0.71173600 0.40573200 0.71306000 1.0
V V10 1 0.71173600 0.59426800 0.21306000 1.0
V V11 1 0.28826400 0.40573200 0.78694000 1.0
V V12 1 0.78826400 0.09426800 0.28694000 1.0
V V13 1 0.21173600 0.90573200 0.71306000 1.0
V V14 1 0.21173600 0.09426800 0.21306000 1.0
V V15 1 0.78826400 0.90573200 0.78694000 1.0
O O16 1 0.12352550 0.23568950 0.12534000 1.0
O O17 1 0.87647450 0.23568950 0.37466000 1.0
O O18 1 0.87647450 0.76431050 0.87466000 1.0
O O19 1 0.87894300 0.37620600 0.87728000 1.0
O O20 1 0.66556550 0.49784250 0.92366600 1.0
O O21 1 0.87894300 0.62379400 0.37728000 1.0
O O22 1 0.12352550 0.76431050 0.62534000 1.0
O O23 1 0.12105700 0.37620600 0.62272000 1.0
O O24 1 0.33443450 0.49784250 0.57633400 1.0
O O25 1 0.12105700 0.62379400 0.12272000 1.0
O O26 1 0.66556550 0.50215750 0.42366600 1.0
O O27 1 0.33443450 0.50215750 0.07633400 1.0
O O28 1 0.62352550 0.73568950 0.12534000 1.0
O O29 1 0.37647450 0.73568950 0.37466000 1.0
O O30 1 0.37647450 0.26431050 0.87466000 1.0
O O31 1 0.37894300 0.87620600 0.87728000 1.0
O O32 1 0.16556550 0.99784250 0.92366600 1.0
O O33 1 0.37894300 0.12379400 0.37728000 1.0
O O34 1 0.62352550 0.26431050 0.62534000 1.0
O O35 1 0.62105700 0.87620600 0.62272000 1.0
O O36 1 0.83443450 0.99784250 0.57633400 1.0
O O37 1 0.62105700 0.12379400 0.12272000 1.0
O O38 1 0.16556550 0.00215750 0.42366600 1.0
O O39 1 0.83443450 0.00215750 0.07633400 1.0
| [
[
5.873278639313609,
4.877439135166226,
4.586628294463818
],
[
2.18768722828928,
2.240042193767264,
6.042193097246731
],
[
4.853609548519817,
2.1534936208074327,
7.184014030774166
],
[
3.2073563190830736,
4.963987708126057,
3.444807360936382
],
[
5... | [
[
5.396641020736855,
0,
2.1185871493897137
],
[
2.6643248468660357,
7.117481328933489,
0.8617224323208355
],
[
0,
0,
7.64851181
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.427194 | 2.826 | 0 | 15 | 15 | [
"Li",
"O",
"V"
] |
mp-19087 | mp-19087 | Na3Co2SbO6 | # generated using pymatgen
data_Na3Co2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42599938
_cell_length_b 5.72327175
_cell_length_c 5.41621125
_cell_angle_alpha 99.52999307
_cell_angle_beta 119.75764504
_cell_angle_gamma 99.01660804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Co2SbO6
_chemical_formula_sum 'Na3 Co2 Sb1 O6'
_cell_volume 138.28299540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50082600 0.50051600 0.49937000 1
Na Na1 1 0.82605000 0.49989900 0.17402900 1
Na Na2 1 0.17309200 0.49952700 0.82683500 1
Co Co3 1 0.66508100 0.00016000 0.33312900 1
Co Co4 1 0.33383700 0.99994400 0.66643600 1
Sb Sb5 1 0.99949000 0.99991800 0.99926000 1
O O6 1 0.75523800 0.20407200 0.75372200 1
O O7 1 0.24775800 0.79749400 0.24738000 1
O O8 1 0.93053000 0.79339400 0.61507000 1
O O9 1 0.38325500 0.20473800 0.06781400 1
O O10 1 0.61692300 0.79470400 0.93212500 1
O O11 1 0.06792000 0.20563500 0.38483100 1
| # generated using pymatgen
data_Na3Co2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44095832
_cell_length_b 9.37814479
_cell_length_c 5.72327175
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.72950530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Co2SbO6
_chemical_formula_sum 'Na6 Co4 Sb2 O12'
_cell_volume 276.57144429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.67461450 0.00000000 1.0
Na Na2 1 0.50000000 0.32538550 0.00000000 1.0
Na Na3 1 0.00000000 0.50000000 0.00000000 1.0
Na Na4 1 0.00000000 0.17461450 0.00000000 1.0
Na Na5 1 0.00000000 0.82538550 0.00000000 1.0
Co Co6 1 0.50000000 0.83464900 0.50000000 1.0
Co Co7 1 0.50000000 0.16535100 0.50000000 1.0
Co Co8 1 0.00000000 0.33464900 0.50000000 1.0
Co Co9 1 0.00000000 0.66535100 0.50000000 1.0
Sb Sb10 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.24489500 0.00000000 0.29584600 1.0
O O13 1 0.75510500 0.00000000 0.70415400 1.0
O O14 1 0.22657500 0.84289500 0.70652400 1.0
O O15 1 0.77342500 0.84289500 0.29347600 1.0
O O16 1 0.22657500 0.15710500 0.70652400 1.0
O O17 1 0.77342500 0.15710500 0.29347600 1.0
O O18 1 0.74489500 0.50000000 0.29584600 1.0
O O19 1 0.25510500 0.50000000 0.70415400 1.0
O O20 1 0.72657500 0.34289500 0.70652400 1.0
O O21 1 0.27342500 0.34289500 0.29347600 1.0
O O22 1 0.72657500 0.65710500 0.70652400 1.0
O O23 1 0.27342500 0.65710500 0.29347600 1.0
| [
[
1.2282192574376163,
2.2654323387415936,
1.9909037807984478
],
[
-1.4441238175015545,
3.736547989556239,
2.0025555530695924
],
[
3.91912020073172,
0.7829629739220006,
1.9702902022488447
],
[
-0.13174520894461325,
3.008422097260521,
-0.8633734452416801
]... | [
[
5.341462484913579,
0,
-0.8967289595454281
],
[
-2.873546628277441,
4.523392033843278,
-0.8503667179746096
],
[
0,
0,
5.72327175
]
] | [
11,
11,
11,
27,
27,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.79054 | 0.8555 | 0 | 12 | 12 | [
"Co",
"Na",
"O",
"Sb"
] |
mp-1222443 | mp-1222443 | Li4ZnCd3 | # generated using pymatgen
data_Li4ZnCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09883809
_cell_length_b 8.09883809
_cell_length_c 8.09883802
_cell_angle_alpha 33.59630732
_cell_angle_beta 33.59630732
_cell_angle_gamma 33.59630909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4ZnCd3
_chemical_formula_sum 'Li4 Zn1 Cd3'
_cell_volume 144.88377098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12503900 0.12503900 0.12503900 1
Li Li1 1 0.62468000 0.62468000 0.62468000 1
Li Li2 1 0.00213900 0.00213900 0.00213900 1
Li Li3 1 0.49761800 0.49761800 0.49761800 1
Zn Zn4 1 0.37561100 0.37561100 0.37561100 1
Cd Cd5 1 0.87430500 0.87430500 0.87430500 1
Cd Cd6 1 0.74629100 0.74629100 0.74629100 1
Cd Cd7 1 0.25431700 0.25431700 0.25431700 1
| # generated using pymatgen
data_Li4ZnCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68114387
_cell_length_b 4.68114387
_cell_length_c 22.90373942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4ZnCd3
_chemical_formula_sum 'Li12 Zn3 Cd9'
_cell_volume 434.65132112
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.12503900 1.0
Li Li1 1 0.33333333 0.66666667 0.29134667 1.0
Li Li2 1 0.00000000 0.00000000 0.00213900 1.0
Li Li3 1 0.33333333 0.66666667 0.16428467 1.0
Li Li4 1 0.66666667 0.33333333 0.45837233 1.0
Li Li5 1 0.00000000 0.00000000 0.62468000 1.0
Li Li6 1 0.66666667 0.33333333 0.33547233 1.0
Li Li7 1 0.00000000 0.00000000 0.49761800 1.0
Li Li8 1 0.33333333 0.66666667 0.79170567 1.0
Li Li9 1 0.66666667 0.33333333 0.95801333 1.0
Li Li10 1 0.33333333 0.66666667 0.66880567 1.0
Li Li11 1 0.66666667 0.33333333 0.83095133 1.0
Zn Zn12 1 0.33333333 0.66666667 0.04227767 1.0
Zn Zn13 1 0.00000000 0.00000000 0.37561100 1.0
Zn Zn14 1 0.66666667 0.33333333 0.70894433 1.0
Cd Cd15 1 0.66666667 0.33333333 0.20763833 1.0
Cd Cd16 1 0.66666667 0.33333333 0.07962433 1.0
Cd Cd17 1 0.00000000 0.00000000 0.25431700 1.0
Cd Cd18 1 0.33333333 0.66666667 0.54097167 1.0
Cd Cd19 1 0.33333333 0.66666667 0.41295767 1.0
Cd Cd20 1 0.66666667 0.33333333 0.58765033 1.0
Cd Cd21 1 0.00000000 0.00000000 0.87430500 1.0
Cd Cd22 1 0.00000000 0.00000000 0.74629100 1.0
Cd Cd23 1 0.33333333 0.66666667 0.92098367 1.0
| [
[
0.8149902879549766,
0.4991480878951513,
5.399145449261604
],
[
4.071594727082869,
2.493684590778423,
2.710332450489036
],
[
0.013941763977124697,
0.008538757987569708,
8.052655289741367
],
[
3.2434187502425607,
1.9864608098450036,
5.453703218194809
],
... | [
[
4.481393792276559,
0,
1.352854912507073
],
[
2.0364949300818784,
3.991939218125156,
1.352854912507073
],
[
0,
0,
8.09883802
]
] | [
3,
3,
3,
3,
30,
48,
48,
48
] | [
1,
1,
1
] | -0.233861 | 0 | 0.008977 | 160 | 160 | [
"Cd",
"Li",
"Zn"
] |
mp-1002123 | mp-1002123 | KZrS2 | # generated using pymatgen
data_KZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76380064
_cell_length_b 7.76380064
_cell_length_c 7.76380104
_cell_angle_alpha 28.08179891
_cell_angle_beta 28.08179891
_cell_angle_gamma 28.08179431
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrS2
_chemical_formula_sum 'K1 Zr1 S2'
_cell_volume 91.60072572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.73363300 0.73363300 0.73363300 1
S S3 1 0.26636700 0.26636700 0.26636700 1
| # generated using pymatgen
data_KZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76722035
_cell_length_b 3.76722035
_cell_length_c 22.35874710
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrS2
_chemical_formula_sum 'K3 Zr3 S6'
_cell_volume 274.80216009
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666667 0.33333333 0.83333333 1.0
K K1 1 0.33333333 0.66666667 0.16666667 1.0
K K2 1 1.00000000 1.00000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.00000000 0.00000000 0.73363300 1.0
S S7 1 0.33333333 0.66666667 0.93303367 1.0
S S8 1 0.66666667 0.33333333 0.06696633 1.0
S S9 1 0.00000000 0.00000000 0.26636700 1.0
S S10 1 0.33333333 0.66666667 0.40029967 1.0
S S11 1 0.66666667 0.33333333 0.59970033 1.0
| [
[
2.6838566116018194,
1.6141606748819342,
4.795883113371041
],
[
0,
0,
0
],
[
3.9379315550785545,
2.3684030767913153,
7.545116758710196
],
[
1.4297816681250837,
0.8599182729725523,
2.046649468031888
]
] | [
[
3.654666554678561,
0,
0.9139825933710414
],
[
1.7130466685250774,
3.2283213497638674,
0.9139825933710414
],
[
0,
0,
7.76380104
]
] | [
19,
40,
16,
16
] | [
1,
1,
1
] | -1.742333 | 0 | 0 | 166 | 166 | [
"K",
"S",
"Zr"
] |
mvc-9618 | mvc-9618 | CaPrV2O6 | # generated using pymatgen
data_CaPrV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52978900
_cell_length_b 5.63639400
_cell_length_c 7.60079600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrV2O6
_chemical_formula_sum 'Ca2 Pr2 V4 O12'
_cell_volume 236.90213829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48716000 0.20592200 0.00000000 1
Ca Ca1 1 0.98716000 0.79407800 0.50000000 1
Pr Pr2 1 0.01280600 0.70701900 0.00000000 1
Pr Pr3 1 0.51280600 0.29298100 0.50000000 1
V V4 1 0.00061500 0.24839300 0.75087600 1
V V5 1 0.00061500 0.24839300 0.24912400 1
V V6 1 0.50061500 0.75160700 0.25087600 1
V V7 1 0.50061500 0.75160700 0.74912400 1
O O8 1 0.07668600 0.23204000 0.50000000 1
O O9 1 0.21423400 0.95898400 0.79222700 1
O O10 1 0.21423400 0.95898400 0.20777300 1
O O11 1 0.28654300 0.45786200 0.20536500 1
O O12 1 0.28654300 0.45786200 0.79463500 1
O O13 1 0.42056200 0.73522000 0.50000000 1
O O14 1 0.57668600 0.76796000 0.00000000 1
O O15 1 0.71423400 0.04101600 0.70777300 1
O O16 1 0.71423400 0.04101600 0.29222700 1
O O17 1 0.78654300 0.54213800 0.70536500 1
O O18 1 0.78654300 0.54213800 0.29463500 1
O O19 1 0.92056200 0.26478000 0.00000000 1
| # generated using pymatgen
data_CaPrV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52978900
_cell_length_b 5.63639400
_cell_length_c 7.60079600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrV2O6
_chemical_formula_sum 'Ca2 Pr2 V4 O12'
_cell_volume 236.90213829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48716000 0.20592200 0.00000000 1.0
Ca Ca1 1 0.98716000 0.79407800 0.50000000 1.0
Pr Pr2 1 0.01280600 0.70701900 0.00000000 1.0
Pr Pr3 1 0.51280600 0.29298100 0.50000000 1.0
V V4 1 0.00061500 0.24839300 0.24912400 1.0
V V5 1 0.00061500 0.24839300 0.75087600 1.0
V V6 1 0.50061500 0.75160700 0.74912400 1.0
V V7 1 0.50061500 0.75160700 0.25087600 1.0
O O8 1 0.07668600 0.23204000 0.50000000 1.0
O O9 1 0.21423400 0.95898400 0.20777300 1.0
O O10 1 0.21423400 0.95898400 0.79222700 1.0
O O11 1 0.28654300 0.45786200 0.79463500 1.0
O O12 1 0.28654300 0.45786200 0.20536500 1.0
O O13 1 0.42056200 0.73522000 0.50000000 1.0
O O14 1 0.57668600 0.76796000 0.00000000 1.0
O O15 1 0.71423400 0.04101600 0.29222700 1.0
O O16 1 0.71423400 0.04101600 0.70777300 1.0
O O17 1 0.78654300 0.54213800 0.29463500 1.0
O O18 1 0.78654300 0.54213800 0.70536500 1.0
O O19 1 0.92056200 0.26478000 0.00000000 1.0
| [
[
2.69389200924,
1.160657525268,
2.360230874795071e-16
],
[
5.45878650924,
4.475736474732,
3.8003980000000004
],
[
0.07081447793399975,
3.985037649486,
2.4834931628299426e-16
],
[
2.835708977934,
1.651356350514,
3.8003980000000004
],
[
0.0034008202... | [
[
5.529789,
0,
3.3860191994051217e-16
],
[
-3.4512959354166733e-16,
5.636394,
3.4512959354166733e-16
],
[
0,
0,
7.600796
]
] | [
20,
20,
59,
59,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056501 | 0 | 0.014989 | 31 | 31 | [
"Ca",
"O",
"Pr",
"V"
] |
mp-35143 | mp-35143 | BaNbS3 | # generated using pymatgen
data_BaNbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95228885
_cell_length_b 6.95228885
_cell_length_c 5.74903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000806
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbS3
_chemical_formula_sum 'Ba2 Nb2 S6'
_cell_volume 240.64735266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Ba Ba1 1 0.33333300 0.66666700 0.75000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.82922600 0.17077400 0.75000000 1
S S5 1 0.65845200 0.82922600 0.25000000 1
S S6 1 0.17077400 0.34154800 0.25000000 1
S S7 1 0.82922600 0.65845200 0.75000000 1
S S8 1 0.34154800 0.17077400 0.75000000 1
S S9 1 0.17077400 0.82922600 0.25000000 1
| # generated using pymatgen
data_BaNbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95228885
_cell_length_b 6.95228885
_cell_length_c 5.74903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbS3
_chemical_formula_sum 'Ba2 Nb2 S6'
_cell_volume 240.64737243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.75000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.82922600 0.17077400 0.75000000 1.0
S S5 1 0.65845200 0.82922600 0.25000000 1.0
S S6 1 0.17077400 0.34154800 0.25000000 1.0
S S7 1 0.82922600 0.65845200 0.75000000 1.0
S S8 1 0.34154800 0.17077400 0.75000000 1.0
S S9 1 0.17077400 0.82922600 0.25000000 1.0
| [
[
4.3117755,
2.0069527565152367,
3.476144707325157
],
[
1.4372585000000015,
4.0139055130304735,
5.646503120661848e-7
],
[
0,
0,
0
],
[
2.874517,
0,
1.7601340215723262e-16
],
[
1.4372585000000004,
1.0282060501233987,
1.7809054087462388
],
... | [
[
5.749034,
0,
3.5202680431446524e-16
],
[
2.305126951145818e-15,
6.020858269545709,
-3.4761435780245318
],
[
0,
0,
6.952288850000001
]
] | [
56,
56,
41,
41,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.747101 | 0 | 0.003093 | 194 | 194 | [
"Ba",
"Nb",
"S"
] |
mp-759169 | mp-759169 | Li2CuF6 | # generated using pymatgen
data_Li2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66806600
_cell_length_b 4.66806600
_cell_length_c 8.94421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF6
_chemical_formula_sum 'Li4 Cu2 F12'
_cell_volume 194.90189423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33687500 1
Li Li1 1 0.50000000 0.50000000 0.66312500 1
Li Li2 1 0.00000000 0.00000000 0.16312500 1
Li Li3 1 0.00000000 0.00000000 0.83687500 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.68870100 0.31129900 0.15539000 1
F F7 1 0.68870100 0.31129900 0.84461000 1
F F8 1 0.71351600 0.28648400 0.50000000 1
F F9 1 0.78648400 0.78648400 0.00000000 1
F F10 1 0.81129900 0.81129900 0.34461000 1
F F11 1 0.81129900 0.81129900 0.65539000 1
F F12 1 0.18870100 0.18870100 0.34461000 1
F F13 1 0.18870100 0.18870100 0.65539000 1
F F14 1 0.21351600 0.21351600 0.00000000 1
F F15 1 0.28648400 0.71351600 0.50000000 1
F F16 1 0.31129900 0.68870100 0.15539000 1
F F17 1 0.31129900 0.68870100 0.84461000 1
| # generated using pymatgen
data_Li2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66806600
_cell_length_b 4.66806600
_cell_length_c 8.94421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF6
_chemical_formula_sum 'Li4 Cu2 F12'
_cell_volume 194.90189423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33687500 1.0
Li Li1 1 0.50000000 0.50000000 0.66312500 1.0
Li Li2 1 0.00000000 0.00000000 0.16312500 1.0
Li Li3 1 0.00000000 0.00000000 0.83687500 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.68870100 0.31129900 0.15539000 1.0
F F7 1 0.68870100 0.31129900 0.84461000 1.0
F F8 1 0.71351600 0.28648400 0.50000000 1.0
F F9 1 0.78648400 0.78648400 0.00000000 1.0
F F10 1 0.81129900 0.81129900 0.34461000 1.0
F F11 1 0.81129900 0.81129900 0.65539000 1.0
F F12 1 0.18870100 0.18870100 0.34461000 1.0
F F13 1 0.18870100 0.18870100 0.65539000 1.0
F F14 1 0.21351600 0.21351600 0.00000000 1.0
F F15 1 0.28648400 0.71351600 0.50000000 1.0
F F16 1 0.31129900 0.68870100 0.15539000 1.0
F F17 1 0.31129900 0.68870100 0.84461000 1.0
| [
[
2.334033,
2.334033,
3.0130814175
],
[
2.334033,
2.334033,
5.9311305825
],
[
0,
0,
1.4590245825
],
[
0,
0,
7.485187417500001
],
[
2.334033,
2.334033,
2.858366042554294e-16
],
[
0,
0,
4.472106
],
[
3.2149017222659997... | [
[
4.668066,
0,
2.858366042554294e-16
],
[
-2.858366042554294e-16,
4.668066,
2.858366042554294e-16
],
[
0,
0,
8.944212
]
] | [
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.22428 | 0 | 0 | 136 | 136 | [
"Cu",
"F",
"Li"
] |
mp-557914 | mp-557914 | DyTaO4 | # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56579447
_cell_length_b 6.56579447
_cell_length_c 5.11211323
_cell_angle_alpha 69.33116654
_cell_angle_beta 69.33116654
_cell_angle_gamma 114.86477433
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaO4
_chemical_formula_sum 'Dy2 Ta2 O8'
_cell_volume 150.96656372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63043800 0.36956200 0.75000000 1
Dy Dy1 1 0.36956200 0.63043800 0.25000000 1
Ta Ta2 1 0.10373900 0.89626100 0.75000000 1
Ta Ta3 1 0.89626100 0.10373900 0.25000000 1
O O4 1 0.27725700 0.21365200 0.29170800 1
O O5 1 0.63103400 0.05107200 0.16078800 1
O O6 1 0.72274300 0.78634800 0.70829200 1
O O7 1 0.05107200 0.63103400 0.66078800 1
O O8 1 0.78634800 0.72274300 0.20829200 1
O O9 1 0.94892800 0.36896600 0.33921200 1
O O10 1 0.36896600 0.94892800 0.83921200 1
O O11 1 0.21365200 0.27725700 0.79170800 1
| # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06866200
_cell_length_b 11.06673600
_cell_length_c 5.11211323
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.97363011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaO4
_chemical_formula_sum 'Dy4 Ta4 O16'
_cell_volume 301.93312738
_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 0.00000000 0.36956200 0.25000000 1.0
Dy Dy1 1 0.50000000 0.13043800 0.75000000 1.0
Dy Dy2 1 0.50000000 0.86956200 0.25000000 1.0
Dy Dy3 1 0.00000000 0.63043800 0.75000000 1.0
Ta Ta4 1 0.50000000 0.39626100 0.25000000 1.0
Ta Ta5 1 0.00000000 0.10373900 0.75000000 1.0
Ta Ta6 1 0.00000000 0.89626100 0.25000000 1.0
Ta Ta7 1 0.50000000 0.60373900 0.75000000 1.0
O O8 1 0.74545450 0.46819750 0.70829200 1.0
O O9 1 0.84105300 0.21001900 0.83921200 1.0
O O10 1 0.75454550 0.03180250 0.29170800 1.0
O O11 1 0.34105300 0.28998100 0.33921200 1.0
O O12 1 0.25454550 0.46819750 0.79170800 1.0
O O13 1 0.15894700 0.21001900 0.66078800 1.0
O O14 1 0.65894700 0.28998100 0.16078800 1.0
O O15 1 0.24545450 0.03180250 0.20829200 1.0
O O16 1 0.24545450 0.96819750 0.70829200 1.0
O O17 1 0.34105300 0.71001900 0.83921200 1.0
O O18 1 0.25454550 0.53180250 0.29170800 1.0
O O19 1 0.84105300 0.78998100 0.33921200 1.0
O O20 1 0.75454550 0.96819750 0.79170800 1.0
O O21 1 0.65894700 0.71001900 0.66078800 1.0
O O22 1 0.15894700 0.78998100 0.16078800 1.0
O O23 1 0.74545450 0.53180250 0.20829200 1.0
| [
[
2.496043683833217,
1.776533201581509,
2.9956443241199056
],
[
1.0223758923379023,
3.0305984883149337,
-0.2348716742459961
],
[
-0.43388627751409464,
4.308444655518276,
3.146545324930117
],
[
3.952305853685214,
0.49868703437816725,
-0.3857726750562073
]... | [
[
4.783078033697064,
0,
-1.8044018953397427
],
[
-1.2646584575259454,
4.807131689896443,
-2.0006199247863474
],
[
0,
0,
6.56579447
]
] | [
66,
66,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.732129 | 4.147 | 0.004994 | 15 | 15 | [
"Dy",
"O",
"Ta"
] |
mp-1519305 | mp-1519305 | SrCaEuSbO6 | # generated using pymatgen
data_SrCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85406170
_cell_length_b 5.85406170
_cell_length_c 8.52555185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaEuSbO6
_chemical_formula_sum 'Sr2 Ca2 Eu2 Sb2 O12'
_cell_volume 292.17098917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 -0.00000000 0.50000000 0.25000000 1
Sr Sr1 1 0.50000000 -0.00000000 0.75000000 1
Ca Ca2 1 0.50000000 -0.00000000 0.25000000 1
Ca Ca3 1 -0.00000000 0.50000000 0.75000000 1
Eu Eu4 1 0.00000000 -0.00000000 0.00000000 1
Eu Eu5 1 0.50000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 -0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00000000 -0.00000000 0.26480819 1
O O9 1 0.50000000 0.50000000 0.23519181 1
O O10 1 -0.00000000 -0.00000000 0.73519181 1
O O11 1 0.50000000 0.50000000 0.76480819 1
O O12 1 0.34345645 0.19379999 0.01021779 1
O O13 1 0.65654355 0.80620001 0.01021779 1
O O14 1 0.80620001 0.34345645 0.98978221 1
O O15 1 0.19379999 0.65654355 0.98978221 1
O O16 1 0.84345645 0.30620001 0.51021779 1
O O17 1 0.15654355 0.69379999 0.51021779 1
O O18 1 0.30620001 0.15654355 0.48978221 1
O O19 1 0.69379999 0.84345645 0.48978221 1
| # generated using pymatgen
data_SrCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85406170
_cell_length_b 5.85406170
_cell_length_c 8.52555185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaEuSbO6
_chemical_formula_sum 'Sr2 Ca2 Eu2 Sb2 O12'
_cell_volume 292.17098917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.25000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.26480819 1.0
O O9 1 0.50000000 0.50000000 0.23519181 1.0
O O10 1 0.00000000 0.00000000 0.73519181 1.0
O O11 1 0.50000000 0.50000000 0.76480819 1.0
O O12 1 0.34345645 0.19379999 0.01021779 1.0
O O13 1 0.65654355 0.80620001 0.01021779 1.0
O O14 1 0.80620001 0.34345645 0.98978221 1.0
O O15 1 0.19379999 0.65654355 0.98978221 1.0
O O16 1 0.84345645 0.30620001 0.51021779 1.0
O O17 1 0.15654355 0.69379999 0.51021779 1.0
O O18 1 0.30620001 0.15654355 0.48978221 1.0
O O19 1 0.69379999 0.84345645 0.48978221 1.0
| [
[
-1.7922894807290283e-16,
2.92703085,
2.1313879625
],
[
2.92703085,
0,
6.3941638874999995
],
[
2.92703085,
0,
2.1313879625
],
[
-1.7922894807290283e-16,
2.92703085,
6.3941638874999995
],
[
0,
0,
0
],
[
2.92703085,
2.92703085,
... | [
[
5.8540617,
0,
3.5845789614580567e-16
],
[
-3.5845789614580567e-16,
5.8540617,
3.5845789614580567e-16
],
[
0,
0,
8.52555185
]
] | [
38,
38,
20,
20,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.809588 | 0 | 0.058153 | 118 | 118 | [
"Ca",
"Eu",
"O",
"Sb",
"Sr"
] |
mp-1188564 | mp-1188564 | Np2C3 | # generated using pymatgen
data_Np2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95131052
_cell_length_b 6.95131052
_cell_length_c 6.95131052
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np2C3
_chemical_formula_sum 'Np8 C12'
_cell_volume 258.57002465
_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
Np Np0 1 0.59862600 0.50000000 0.00000000 1
Np Np1 1 0.50000000 0.00000000 0.59862600 1
Np Np2 1 0.00000000 0.59862600 0.50000000 1
Np Np3 1 0.90137400 0.90137400 0.90137400 1
Np Np4 1 0.50000000 0.00000000 0.09862600 1
Np Np5 1 0.09862600 0.50000000 0.00000000 1
Np Np6 1 0.00000000 0.09862600 0.50000000 1
Np Np7 1 0.40137400 0.40137400 0.40137400 1
C C8 1 0.78658700 0.25000000 0.03658700 1
C C9 1 0.71341300 0.75000000 0.46341300 1
C C10 1 0.53658700 0.75000000 0.28658700 1
C C11 1 0.96341300 0.25000000 0.21341300 1
C C12 1 0.25000000 0.03658700 0.78658700 1
C C13 1 0.75000000 0.46341300 0.71341300 1
C C14 1 0.75000000 0.28658700 0.53658700 1
C C15 1 0.25000000 0.21341300 0.96341300 1
C C16 1 0.03658700 0.78658700 0.25000000 1
C C17 1 0.46341300 0.71341300 0.75000000 1
C C18 1 0.28658700 0.53658700 0.75000000 1
C C19 1 0.21341300 0.96341300 0.25000000 1
| # generated using pymatgen
data_Np2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02668200
_cell_length_b 8.02668200
_cell_length_c 8.02668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np2C3
_chemical_formula_sum 'Np16 C24'
_cell_volume 517.14004936
_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
Np Np0 1 0.04931300 0.54931300 0.95068700 1.0
Np Np1 1 0.54931300 0.95068700 0.04931300 1.0
Np Np2 1 0.95068700 0.04931300 0.54931300 1.0
Np Np3 1 0.45068700 0.45068700 0.45068700 1.0
Np Np4 1 0.29931300 0.20068700 0.79931300 1.0
Np Np5 1 0.79931300 0.29931300 0.20068700 1.0
Np Np6 1 0.20068700 0.79931300 0.29931300 1.0
Np Np7 1 0.20068700 0.20068700 0.20068700 1.0
Np Np8 1 0.54931300 0.04931300 0.45068700 1.0
Np Np9 1 0.04931300 0.45068700 0.54931300 1.0
Np Np10 1 0.45068700 0.54931300 0.04931300 1.0
Np Np11 1 0.95068700 0.95068700 0.95068700 1.0
Np Np12 1 0.79931300 0.70068700 0.29931300 1.0
Np Np13 1 0.29931300 0.79931300 0.70068700 1.0
Np Np14 1 0.70068700 0.29931300 0.79931300 1.0
Np Np15 1 0.70068700 0.70068700 0.70068700 1.0
C C16 1 0.28658700 0.50000000 0.75000000 1.0
C C17 1 0.21341300 0.50000000 0.25000000 1.0
C C18 1 0.03658700 0.50000000 0.25000000 1.0
C C19 1 0.46341300 0.50000000 0.75000000 1.0
C C20 1 0.50000000 0.75000000 0.28658700 1.0
C C21 1 0.50000000 0.25000000 0.21341300 1.0
C C22 1 0.50000000 0.25000000 0.03658700 1.0
C C23 1 0.50000000 0.75000000 0.46341300 1.0
C C24 1 0.75000000 0.28658700 0.50000000 1.0
C C25 1 0.25000000 0.21341300 0.50000000 1.0
C C26 1 0.25000000 0.03658700 0.50000000 1.0
C C27 1 0.75000000 0.46341300 0.50000000 1.0
C C28 1 0.78658700 0.00000000 0.25000000 1.0
C C29 1 0.71341300 0.00000000 0.75000000 1.0
C C30 1 0.53658700 0.00000000 0.75000000 1.0
C C31 1 0.96341300 0.00000000 0.25000000 1.0
C C32 1 0.00000000 0.25000000 0.78658700 1.0
C C33 1 0.00000000 0.75000000 0.71341300 1.0
C C34 1 0.00000000 0.75000000 0.53658700 1.0
C C35 1 0.00000000 0.25000000 0.96341300 1.0
C C36 1 0.25000000 0.78658700 0.00000000 1.0
C C37 1 0.75000000 0.71341300 0.00000000 1.0
C C38 1 0.75000000 0.53658700 0.00000000 1.0
C C39 1 0.25000000 0.96341300 0.00000000 1.0
| [
[
4.915318807778829,
2.837860636194828,
0.6855799505750212
],
[
1.31525411410228,
2.2780869499841256,
4.405680362678655
],
[
2.953693716695223,
0.559773686210702,
2.0885768557551554
],
[
0.6463709769813255,
1.409760052104376e-16,
6.722783869450173
],
[... | [
[
6.553758410371772,
0,
-2.3171035076939988
],
[
-3.2768792051858866,
5.675721272389656,
-2.317103506153001
],
[
0,
0,
6.951310520000001
]
] | [
93,
93,
93,
93,
93,
93,
93,
93,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.041114 | 0 | 0.041114 | 220 | 220 | [
"C",
"Np"
] |
mp-1184271 | mp-1184271 | ErTmIn2 | # generated using pymatgen
data_ErTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29190654
_cell_length_b 5.29190654
_cell_length_c 5.29190654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmIn2
_chemical_formula_sum 'Er1 Tm1 In2'
_cell_volume 104.79040017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48388600
_cell_length_b 7.48388600
_cell_length_c 7.48388600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmIn2
_chemical_formula_sum 'Er4 Tm4 In8'
_cell_volume 419.16160063
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.0552836653953417,
2.160411798249535,
5.291906539999999
],
[
0,
0,
0
],
[
1.5276418326976704,
1.0802058991247676,
2.6459532699999997
],
[
4.582925498093012,
3.2406176973743035,
7.937859809999999
]
] | [
[
4.5829254980930125,
0,
2.6459532699999997
],
[
1.5276418326976695,
4.320823596499072,
2.64595327
],
[
0,
0,
5.291906539999999
]
] | [
68,
69,
49,
49
] | [
1,
1,
1
] | -0.423377 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Tm"
] |
mp-1218925 | mp-1218925 | SnTe4Pb3 | # generated using pymatgen
data_SnTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62487500
_cell_length_b 4.62487500
_cell_length_c 13.09755100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe4Pb3
_chemical_formula_sum 'Sn1 Te4 Pb3'
_cell_volume 280.14965802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.00000000 0.00000000 0.24808000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 0.75192000 1
Te Te4 1 0.50000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.50000000 0.75021000 1
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1
Pb Pb7 1 0.50000000 0.50000000 0.24979000 1
| # generated using pymatgen
data_SnTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62487500
_cell_length_b 4.62487500
_cell_length_c 13.09755100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe4Pb3
_chemical_formula_sum 'Sn1 Te4 Pb3'
_cell_volume 280.14965802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Te Te1 1 0.00000000 0.00000000 0.24808000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Te Te3 1 0.00000000 0.00000000 0.75192000 1.0
Te Te4 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.75021000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.24979000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.2492404520799996
],
[
2.3124375,
2.3124375,
2.831919182603308e-16
],
[
0,
0,
9.84831054792
],
[
2.3124375,
2.3124375,
6.5487755
],
[
2.3124375,
2.3124375,
9.82591373571
],
[
0,
0,
6.548... | [
[
4.624875,
0,
2.831919182603308e-16
],
[
-2.831919182603308e-16,
4.624875,
2.831919182603308e-16
],
[
0,
0,
13.097551
]
] | [
50,
52,
52,
52,
52,
82,
82,
82
] | [
1,
1,
1
] | -0.583231 | 0.4255 | 0.003618 | 123 | 123 | [
"Pb",
"Sn",
"Te"
] |
mp-1227372 | mp-1227372 | BiTeIr | # generated using pymatgen
data_BiTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61811600
_cell_length_b 6.61811600
_cell_length_c 6.61811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeIr
_chemical_formula_sum 'Bi4 Te4 Ir4'
_cell_volume 289.86990298
_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
Bi Bi0 1 0.13075100 0.86924900 0.36924900 1
Bi Bi1 1 0.86924900 0.36924900 0.13075100 1
Bi Bi2 1 0.36924900 0.13075100 0.86924900 1
Bi Bi3 1 0.63075100 0.63075100 0.63075100 1
Te Te4 1 0.87342700 0.12657300 0.62657300 1
Te Te5 1 0.12657300 0.62657300 0.87342700 1
Te Te6 1 0.62657300 0.87342700 0.12657300 1
Te Te7 1 0.37342700 0.37342700 0.37342700 1
Ir Ir8 1 0.49362100 0.50637900 0.00637900 1
Ir Ir9 1 0.50637900 0.00637900 0.49362100 1
Ir Ir10 1 0.00637900 0.49362100 0.50637900 1
Ir Ir11 1 0.99362100 0.99362100 0.99362100 1
| # generated using pymatgen
data_BiTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61811600
_cell_length_b 6.61811600
_cell_length_c 6.61811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeIr
_chemical_formula_sum 'Bi4 Te4 Ir4'
_cell_volume 289.86990298
_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
Bi Bi0 1 0.13075100 0.86924900 0.36924900 1.0
Bi Bi1 1 0.86924900 0.36924900 0.13075100 1.0
Bi Bi2 1 0.36924900 0.13075100 0.86924900 1.0
Bi Bi3 1 0.63075100 0.63075100 0.63075100 1.0
Te Te4 1 0.87342700 0.12657300 0.62657300 1.0
Te Te5 1 0.12657300 0.62657300 0.87342700 1.0
Te Te6 1 0.62657300 0.87342700 0.12657300 1.0
Te Te7 1 0.37342700 0.37342700 0.37342700 1.0
Ir Ir8 1 0.49362100 0.50637900 0.00637900 1.0
Ir Ir9 1 0.50637900 0.00637900 0.49362100 1.0
Ir Ir10 1 0.00637900 0.49362100 0.50637900 1.0
Ir Ir11 1 0.99362100 0.99362100 0.99362100 1.0
| [
[
0.8653252851159997,
5.752790714884,
2.4437327148840002
],
[
5.752790714884,
2.443732714884,
0.8653252851160005
],
[
2.443732714884,
0.865325285116,
5.752790714884
],
[
4.174383285116,
4.174383285116,
4.174383285116
],
[
5.780441203531999,
0.8... | [
[
6.618116,
0,
4.052427287892942e-16
],
[
-4.052427287892942e-16,
6.618116,
4.052427287892942e-16
],
[
0,
0,
6.618116
]
] | [
83,
83,
83,
83,
52,
52,
52,
52,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.230412 | 0.4737 | 0.073455 | 198 | 198 | [
"Bi",
"Ir",
"Te"
] |
mp-1103162 | mp-1103162 | TiSiPd | # generated using pymatgen
data_TiSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78285000
_cell_length_b 6.36849200
_cell_length_c 7.46317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiPd
_chemical_formula_sum 'Ti4 Si4 Pd4'
_cell_volume 179.79576998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02993300 0.32368000 1
Ti Ti1 1 0.25000000 0.52993300 0.17632000 1
Ti Ti2 1 0.75000000 0.97006700 0.67632000 1
Ti Ti3 1 0.75000000 0.47006700 0.82368000 1
Si Si4 1 0.25000000 0.25488600 0.62593300 1
Si Si5 1 0.25000000 0.75488600 0.87406700 1
Si Si6 1 0.75000000 0.74511400 0.37406700 1
Si Si7 1 0.75000000 0.24511400 0.12593300 1
Pd Pd8 1 0.25000000 0.14625200 0.93739300 1
Pd Pd9 1 0.25000000 0.64625200 0.56260700 1
Pd Pd10 1 0.75000000 0.85374800 0.06260700 1
Pd Pd11 1 0.75000000 0.35374800 0.43739300 1
| # generated using pymatgen
data_TiSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78285000
_cell_length_b 6.36849200
_cell_length_c 7.46317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiPd
_chemical_formula_sum 'Ti4 Si4 Pd4'
_cell_volume 179.79576998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02993300 0.67632000 1.0
Ti Ti1 1 0.25000000 0.52993300 0.82368000 1.0
Ti Ti2 1 0.75000000 0.97006700 0.32368000 1.0
Ti Ti3 1 0.75000000 0.47006700 0.17632000 1.0
Si Si4 1 0.25000000 0.25488600 0.37406700 1.0
Si Si5 1 0.25000000 0.75488600 0.12593300 1.0
Si Si6 1 0.75000000 0.74511400 0.62593300 1.0
Si Si7 1 0.75000000 0.24511400 0.87406700 1.0
Pd Pd8 1 0.25000000 0.14625200 0.06260700 1.0
Pd Pd9 1 0.25000000 0.64625200 0.43739300 1.0
Pd Pd10 1 0.75000000 0.85374800 0.93739300 1.0
Pd Pd11 1 0.75000000 0.35374800 0.56260700 1.0
| [
[
0.9457125,
0.190628071036,
2.4156811313600004
],
[
0.9457124999999997,
3.374874071036,
1.3159073686400002
],
[
2.8371374999999994,
6.177863928964,
5.04749586864
],
[
2.8371375,
2.993617928964,
6.14726963136
],
[
0.9457124999999998,
1.62323945... | [
[
3.78285,
0,
2.3163275720772824e-16
],
[
-3.899576671597763e-16,
6.368492,
3.899576671597763e-16
],
[
0,
0,
7.463177
]
] | [
22,
22,
22,
22,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.825167 | 0 | 0 | 62 | 62 | [
"Pd",
"Si",
"Ti"
] |
mp-1222252 | mp-1222252 | LuZr | # generated using pymatgen
data_LuZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37653604
_cell_length_b 3.37653604
_cell_length_c 5.28285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZr
_chemical_formula_sum 'Lu1 Zr1'
_cell_volume 52.16053246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.00000000 1
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_LuZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37653604
_cell_length_b 3.37653604
_cell_length_c 5.28285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZr
_chemical_formula_sum 'Lu1 Zr1'
_cell_volume 52.16053285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
1.6882679995854704,
0.9747219997400145,
7.065809356469163e-16
],
[
6.247846682925478e-17,
1.949443999480029,
2.6414270000000006
]
] | [
[
3.3765359991709403,
0,
9.564948021305824e-16
],
[
-1.6882679995854704,
2.9241659992200435,
2.0675320267958396e-16
],
[
0,
0,
5.282854
]
] | [
71,
40
] | [
1,
1,
1
] | 0.039872 | 0 | 0.039872 | 187 | 187 | [
"Lu",
"Zr"
] |
mp-1219150 | mp-1219150 | SmIn7Cu5 | # generated using pymatgen
data_SmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25643827
_cell_length_b 7.25643827
_cell_length_c 7.25643827
_cell_angle_alpha 134.57528735
_cell_angle_beta 98.62153224
_cell_angle_gamma 98.52536319
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn7Cu5
_chemical_formula_sum 'Sm1 In7 Cu5'
_cell_volume 251.07064957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00085400 0.00085400 0.00000000 1
In In1 1 0.65747800 0.65747800 0.00000000 1
In In2 1 0.33530500 0.33530500 0.00000000 1
In In3 1 0.32961500 0.98798700 0.34162800 1
In In4 1 0.64635900 0.98798700 0.65837200 1
In In5 1 0.77503900 0.27503900 0.50000000 1
In In6 1 0.81066600 0.51207700 0.29858900 1
In In7 1 0.21348800 0.51207700 0.70141100 1
Cu Cu8 1 0.49550900 0.49925800 0.49138400 1
Cu Cu9 1 0.49550900 0.00412500 0.99625100 1
Cu Cu10 1 0.00787400 0.49925800 0.00374900 1
Cu Cu11 1 0.00787400 0.00412500 0.50861600 1
Cu Cu12 1 0.22443000 0.72443000 0.50000000 1
| # generated using pymatgen
data_SmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60349400
_cell_length_b 9.46175600
_cell_length_c 9.47098800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn7Cu5
_chemical_formula_sum 'Sm2 In14 Cu10'
_cell_volume 502.14129967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.49914600 1.0
Sm Sm1 1 0.00000000 0.00000000 0.99914600 1.0
In In2 1 0.50000000 0.50000000 0.84252200 1.0
In In3 1 0.50000000 0.50000000 0.16469500 1.0
In In4 1 0.00000000 0.34162800 0.01201300 1.0
In In5 1 0.00000000 0.65837200 0.01201300 1.0
In In6 1 0.00000000 0.50000000 0.72496100 1.0
In In7 1 0.50000000 0.79858900 0.98792300 1.0
In In8 1 0.50000000 0.20141100 0.98792300 1.0
In In9 1 0.00000000 0.00000000 0.34252200 1.0
In In10 1 0.00000000 0.00000000 0.66469500 1.0
In In11 1 0.50000000 0.84162800 0.51201300 1.0
In In12 1 0.50000000 0.15837200 0.51201300 1.0
In In13 1 0.50000000 0.00000000 0.22496100 1.0
In In14 1 0.00000000 0.29858900 0.48792300 1.0
In In15 1 0.00000000 0.70141100 0.48792300 1.0
Cu Cu16 1 0.25243350 0.74381750 0.24830850 1.0
Cu Cu17 1 0.74756650 0.74381750 0.24830850 1.0
Cu Cu18 1 0.25243350 0.25618250 0.24830850 1.0
Cu Cu19 1 0.74756650 0.25618250 0.24830850 1.0
Cu Cu20 1 0.00000000 0.50000000 0.27557000 1.0
Cu Cu21 1 0.75243350 0.24381750 0.74830850 1.0
Cu Cu22 1 0.24756650 0.24381750 0.74830850 1.0
Cu Cu23 1 0.75243350 0.75618250 0.74830850 1.0
Cu Cu24 1 0.24756650 0.75618250 0.74830850 1.0
Cu Cu25 1 0.50000000 0.00000000 0.77557000 1.0
| [
[
0.0022093027733903273,
0.005716448365979139,
7.251159959394972
],
[
6.869869446401158,
4.4009824809920755,
5.356306511249132
],
[
6.036406094631274,
2.2444422943262707,
7.34755845803375
],
[
3.4379992923099105,
4.326554858765702,
6.299050737918615
],
... | [
[
5.168970185460731,
0,
2.1635369765809465
],
[
2.587005589450031,
6.693733449624284,
1.0757466950243888
],
[
0,
0,
7.256438270000001
]
] | [
62,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.089342 | 0 | 0.052845 | 44 | 44 | [
"Cu",
"In",
"Sm"
] |
mp-30159 | mp-30159 | AuBrF6 | # generated using pymatgen
data_AuBrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79034100
_cell_length_b 5.60352200
_cell_length_c 9.03494733
_cell_angle_alpha 78.23819484
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuBrF6
_chemical_formula_sum 'Au2 Br2 F12'
_cell_volume 286.99550098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.24451500 0.26352700 0.90517200 1
Au Au1 1 0.74451500 0.73647300 0.09482800 1
Br Br2 1 0.25889000 0.45254900 0.32643200 1
Br Br3 1 0.75889000 0.54745100 0.67356800 1
F F4 1 0.59177200 0.80431700 0.58133900 1
F F5 1 0.09177200 0.19568300 0.41866100 1
F F6 1 0.02398800 0.71029600 0.62276000 1
F F7 1 0.52398800 0.28970400 0.37724000 1
F F8 1 0.54999300 0.82258700 0.91718800 1
F F9 1 0.04999300 0.17741300 0.08281200 1
F F10 1 0.01034400 0.71434300 0.96759600 1
F F11 1 0.51034400 0.28565700 0.03240400 1
F F12 1 0.93956600 0.65436100 0.28356600 1
F F13 1 0.43956600 0.34563900 0.71643400 1
F F14 1 0.47093000 0.76146600 0.22906900 1
F F15 1 0.97093000 0.23853400 0.77093100 1
| # generated using pymatgen
data_AuBrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60352200
_cell_length_b 5.79034100
_cell_length_c 9.03494733
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.76180516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuBrF6
_chemical_formula_sum 'Au2 Br2 F12'
_cell_volume 286.99550099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.26352700 0.75548500 0.09482800 1.0
Au Au1 1 0.73647300 0.25548500 0.90517200 1.0
Br Br2 1 0.45254900 0.74111000 0.67356800 1.0
Br Br3 1 0.54745100 0.24111000 0.32643200 1.0
F F4 1 0.80431700 0.40822800 0.41866100 1.0
F F5 1 0.19568300 0.90822800 0.58133900 1.0
F F6 1 0.71029600 0.97601200 0.37724000 1.0
F F7 1 0.28970400 0.47601200 0.62276000 1.0
F F8 1 0.82258700 0.45000700 0.08281200 1.0
F F9 1 0.17741300 0.95000700 0.91718800 1.0
F F10 1 0.71434300 0.98965600 0.03240400 1.0
F F11 1 0.28565700 0.48965600 0.96759600 1.0
F F12 1 0.65436100 0.06043400 0.71643400 1.0
F F13 1 0.34563900 0.56043400 0.28356600 1.0
F F14 1 0.76146600 0.52907000 0.77093100 1.0
F F15 1 0.23853400 0.02907000 0.22906900 1.0
| [
[
1.4456742348060576,
1.4158252296150002,
0.5557545467809256
],
[
4.040193379541078,
4.310995729615,
7.33695142416169
],
[
2.482623903005182,
1.49906138149,
5.5687312183733795
],
[
3.0032437113419532,
4.39423188149,
2.323974752569237
],
[
4.4123765... | [
[
5.485867614347136,
0,
-1.1422413590573854
],
[
-3.545561285810842e-16,
5.790341,
3.545561285810842e-16
],
[
0,
0,
9.03494733
]
] | [
79,
79,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.298312 | 1.9743 | 0 | 4 | 4 | [
"Au",
"Br",
"F"
] |
mp-861963 | mp-861963 | LiLu2Os | # generated using pymatgen
data_LiLu2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79953960
_cell_length_b 4.79953960
_cell_length_c 4.79953960
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Os
_chemical_formula_sum 'Li1 Lu2 Os1'
_cell_volume 78.17785331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiLu2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78757400
_cell_length_b 6.78757400
_cell_length_c 6.78757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Os
_chemical_formula_sum 'Li4 Lu8 Os4'
_cell_volume 312.71141261
_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
Lu Lu4 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu8 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu9 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu10 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.771015480046269,
1.9594038367136124,
4.799539599999999
],
[
4.156523220069404,
2.939105755070419,
7.199309399999999
],
[
1.3855077400231344,
0.9797019183568064,
2.3997697999999996
],
[
0,
0,
0
]
] | [
[
4.156523220069404,
0,
2.3997697999999996
],
[
1.3855077400231335,
3.9188076734272257,
2.3997698
],
[
0,
0,
4.799539599999999
]
] | [
3,
71,
71,
76
] | [
1,
1,
1
] | -0.322865 | 0 | 0 | 225 | 225 | [
"Li",
"Lu",
"Os"
] |
mp-10339 | mp-10339 | SrNbO3 | # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75165400
_cell_length_b 5.75490600
_cell_length_c 8.19662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbO3
_chemical_formula_sum 'Sr4 Nb4 O12'
_cell_volume 271.30999177
_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 0.00026200 0.98253000 0.75000000 1
Sr Sr1 1 0.49973800 0.48253000 0.75000000 1
Sr Sr2 1 0.50026200 0.51747000 0.25000000 1
Sr Sr3 1 0.99973800 0.01747000 0.25000000 1
Nb Nb4 1 0.50000000 0.00000000 0.50000000 1
Nb Nb5 1 0.00000000 0.50000000 0.00000000 1
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71892700 0.28088200 0.48110200 1
O O9 1 0.78107300 0.78088200 0.01889800 1
O O10 1 0.21892700 0.21911800 0.51889800 1
O O11 1 0.28107300 0.71911800 0.98110200 1
O O12 1 0.28107300 0.71911800 0.51889800 1
O O13 1 0.21892700 0.21911800 0.98110200 1
O O14 1 0.78107300 0.78088200 0.48110200 1
O O15 1 0.71892700 0.28088200 0.01889800 1
O O16 1 0.03769200 0.49428700 0.25000000 1
O O17 1 0.46230800 0.99428700 0.25000000 1
O O18 1 0.53769200 0.00571300 0.75000000 1
O O19 1 0.96230800 0.50571300 0.75000000 1
| # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75165400
_cell_length_b 5.75490600
_cell_length_c 8.19662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbO3
_chemical_formula_sum 'Sr4 Nb4 O12'
_cell_volume 271.30999177
_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 0.00026200 0.98253000 0.75000000 1.0
Sr Sr1 1 0.49973800 0.48253000 0.75000000 1.0
Sr Sr2 1 0.50026200 0.51747000 0.25000000 1.0
Sr Sr3 1 0.99973800 0.01747000 0.25000000 1.0
Nb Nb4 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.71892700 0.28088200 0.48110200 1.0
O O9 1 0.78107300 0.78088200 0.01889800 1.0
O O10 1 0.21892700 0.21911800 0.51889800 1.0
O O11 1 0.28107300 0.71911800 0.98110200 1.0
O O12 1 0.28107300 0.71911800 0.51889800 1.0
O O13 1 0.21892700 0.21911800 0.98110200 1.0
O O14 1 0.78107300 0.78088200 0.48110200 1.0
O O15 1 0.71892700 0.28088200 0.01889800 1.0
O O16 1 0.03769200 0.49428700 0.25000000 1.0
O O17 1 0.46230800 0.99428700 0.25000000 1.0
O O18 1 0.53769200 0.00571300 0.75000000 1.0
O O19 1 0.96230800 0.50571300 0.75000000 1.0
| [
[
0.0015069333479996538,
5.65436779218,
6.1474649999999995
],
[
2.8743200666520003,
2.77691479218,
6.1474649999999995
],
[
2.877333933348,
2.97799120782,
2.0491550000000003
],
[
5.7501470666520005,
0.10053820782,
2.0491550000000003
],
[
2.875827,
... | [
[
5.751654,
0,
3.5218723304515354e-16
],
[
-3.523863606146949e-16,
5.754906,
3.523863606146949e-16
],
[
0,
0,
8.19662
]
] | [
38,
38,
38,
38,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.181035 | 0 | 0.007797 | 62 | 62 | [
"Nb",
"O",
"Sr"
] |
mp-1254 | mp-1254 | LuTe | # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27465565
_cell_length_b 4.27465565
_cell_length_c 4.27465565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe
_chemical_formula_sum 'Lu1 Te1'
_cell_volume 55.23169983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04527599
_cell_length_b 6.04527599
_cell_length_c 6.04527599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe
_chemical_formula_sum 'Lu4 Te4'
_cell_volume 220.92679872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.4679735902204545,
1.7451208614341926,
4.274655650000001
]
] | [
[
3.7019603853306817,
0,
2.1373278250000003
],
[
1.2339867951102275,
3.490241722868386,
2.1373278250000003
],
[
0,
0,
4.27465565
]
] | [
71,
52
] | [
1,
1,
1
] | -1.298707 | 0 | 0.041976 | 225 | 225 | [
"Lu",
"Te"
] |
mp-5346 | mp-5346 | Lu(CuSi)2 | # generated using pymatgen
data_Lu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71470836
_cell_length_b 5.71470836
_cell_length_c 5.71470836
_cell_angle_alpha 139.97463491
_cell_angle_beta 139.97463491
_cell_angle_gamma 57.89181388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(CuSi)2
_chemical_formula_sum 'Lu1 Cu2 Si2'
_cell_volume 76.51030224
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.61571300 0.61571300 0.00000000 1
Si Si4 1 0.38428700 0.38428700 0.00000000 1
| # generated using pymatgen
data_Lu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91146800
_cell_length_b 3.91146800
_cell_length_c 10.00162000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(CuSi)2
_chemical_formula_sum 'Lu2 Cu4 Si4'
_cell_volume 153.02060468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88428700 1.0
Si Si7 1 0.00000000 0.00000000 0.61571300 1.0
Si Si8 1 0.00000000 0.00000000 0.38428700 1.0
Si Si9 1 0.50000000 0.50000000 0.11571300 1.0
| [
[
0,
0,
0
],
[
2.6345732055226203,
0.910699835105807,
1.518739769204443
],
[
0.5531568111913211,
2.732099505317421,
1.5187397691310716
],
[
1.962726811780991,
2.242918910290007,
-0.32587249255214623
],
[
1.2250032049329505,
1.399880430133221,
... | [
[
3.6752814026882703,
0,
-1.338614410758872
],
[
-0.48755138597432846,
3.642799340423228,
-1.3386144109056148
],
[
0,
0,
5.714708360000001
]
] | [
71,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.520188 | 0 | 0 | 139 | 139 | [
"Lu",
"Cu",
"Si"
] |
mp-771137 | mp-771137 | VCoO4 | # generated using pymatgen
data_VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98432180
_cell_length_b 4.98432180
_cell_length_c 5.86303300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.93466135
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoO4
_chemical_formula_sum 'V2 Co2 O8'
_cell_volume 134.14375516
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64802700 0.35197300 0.25000000 1
V V1 1 0.35197300 0.64802700 0.75000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.77288600 0.22711400 0.02372800 1
O O5 1 0.77288600 0.22711400 0.47627200 1
O O6 1 0.24800100 0.21099500 0.25000000 1
O O7 1 0.21099500 0.24800100 0.75000000 1
O O8 1 0.78900500 0.75199900 0.25000000 1
O O9 1 0.75199900 0.78900500 0.75000000 1
O O10 1 0.22711400 0.77288600 0.97627200 1
O O11 1 0.22711400 0.77288600 0.52372800 1
| # generated using pymatgen
data_VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50680200
_cell_length_b 8.30957201
_cell_length_c 5.86303300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoO4
_chemical_formula_sum 'V4 Co4 O16'
_cell_volume 268.28751068
_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 0.50000000 0.85197300 0.25000000 1.0
V V1 1 0.50000000 0.14802700 0.75000000 1.0
V V2 1 0.00000000 0.35197300 0.25000000 1.0
V V3 1 0.00000000 0.64802700 0.75000000 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.50000000 0.50000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.72711400 0.02372800 1.0
O O9 1 0.50000000 0.72711400 0.47627200 1.0
O O10 1 0.22949800 0.98149700 0.25000000 1.0
O O11 1 0.22949800 0.01850300 0.75000000 1.0
O O12 1 0.77050200 0.98149700 0.25000000 1.0
O O13 1 0.77050200 0.01850300 0.75000000 1.0
O O14 1 0.50000000 0.27288600 0.97627200 1.0
O O15 1 0.50000000 0.27288600 0.52372800 1.0
O O16 1 0.00000000 0.22711400 0.02372800 1.0
O O17 1 0.00000000 0.22711400 0.47627200 1.0
O O18 1 0.72949800 0.48149700 0.25000000 1.0
O O19 1 0.72949800 0.51850300 0.75000000 1.0
O O20 1 0.27050200 0.48149700 0.25000000 1.0
O O21 1 0.27050200 0.51850300 0.75000000 1.0
O O22 1 0.00000000 0.77288600 0.97627200 1.0
O O23 1 0.00000000 0.77288600 0.52372800 1.0
| [
[
0.4956862702981259,
2.974645037151476,
4.39727475
],
[
2.546339257149536,
1.6156653004601913,
1.4657582500000002
],
[
0,
0,
0
],
[
0,
0,
2.9315165
],
[
-0.3691643356226865,
3.547786595595331,
5.723914952976
],
[
-0.369164335622686... | [
[
4.9843218,
0,
3.052016869145187e-16
],
[
-1.942296272552338,
4.590310337611667,
3.052016869145187e-16
],
[
0,
0,
5.863033
]
] | [
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.823192 | 1.4695 | 0.040728 | 63 | 63 | [
"Co",
"O",
"V"
] |
mp-1223890 | mp-1223890 | In4Pb | # generated using pymatgen
data_In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31799602
_cell_length_b 3.31799602
_cell_length_c 14.78592671
_cell_angle_alpha 87.20407434
_cell_angle_beta 87.20407434
_cell_angle_gamma 62.37147404
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4Pb
_chemical_formula_sum 'In4 Pb1'
_cell_volume 143.98377314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.40020600 0.40020600 0.79598900 1
In In1 1 0.79839200 0.79839200 0.59823300 1
In In2 1 0.20160800 0.20160800 0.40176700 1
In In3 1 0.59979400 0.59979400 0.20401100 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67704599
_cell_length_b 3.43621000
_cell_length_c 14.78592671
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.26867914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4Pb
_chemical_formula_sum 'In8 Pb2'
_cell_volume 287.96754571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.40020600 0.00000000 0.20401100 1.0
In In1 1 0.79839200 0.00000000 0.40176700 1.0
In In2 1 0.20160800 0.00000000 0.59823300 1.0
In In3 1 0.59979400 0.00000000 0.79598900 1.0
In In4 1 0.90020600 0.50000000 0.20401100 1.0
In In5 1 0.29839200 0.50000000 0.40176700 1.0
In In6 1 0.70160800 0.50000000 0.59823300 1.0
In In7 1 0.09979400 0.50000000 0.79598900 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.9069940764275697,
1.7624164785476273,
3.2106422266176327
],
[
0.977124248926147,
0.5923988259419569,
6.005756989905372
],
[
3.869529896376357,
2.345970811879741,
9.103865076473355
],
[
1.9396600688749337,
1.17595315927407,
11.898979839761095
],
[
... | [
[
3.3140463059227985,
0,
0.16184767818936324
],
[
1.5326078393797058,
2.938369637821698,
0.16184767818936324
],
[
0,
0,
14.78592671
]
] | [
49,
49,
49,
49,
82
] | [
1,
1,
1
] | 0.040115 | 0 | 0.041525 | 12 | 12 | [
"In",
"Pb"
] |
mp-1024994 | mp-1024994 | HoCu4Au | # generated using pymatgen
data_HoCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04791652
_cell_length_b 5.04791652
_cell_length_c 5.04791652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu4Au
_chemical_formula_sum 'Ho1 Cu4 Au1'
_cell_volume 90.95393518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Cu Cu1 1 0.62580900 0.62580900 0.62580900 1
Cu Cu2 1 0.62580900 0.62580900 0.12257200 1
Cu Cu3 1 0.62580900 0.12257200 0.62580900 1
Cu Cu4 1 0.12257200 0.62580900 0.62580900 1
Au Au5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_HoCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13883200
_cell_length_b 7.13883200
_cell_length_c 7.13883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu4Au
_chemical_formula_sum 'Ho4 Cu16 Au4'
_cell_volume 363.81574136
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho2 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho3 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu4 1 0.62580900 0.87419100 0.12580900 1.0
Cu Cu5 1 0.62580900 0.12580900 0.87419100 1.0
Cu Cu6 1 0.87419100 0.87419100 0.37419100 1.0
Cu Cu7 1 0.87419100 0.12580900 0.62580900 1.0
Cu Cu8 1 0.62580900 0.37419100 0.62580900 1.0
Cu Cu9 1 0.62580900 0.62580900 0.37419100 1.0
Cu Cu10 1 0.87419100 0.37419100 0.87419100 1.0
Cu Cu11 1 0.87419100 0.62580900 0.12580900 1.0
Cu Cu12 1 0.12580900 0.87419100 0.62580900 1.0
Cu Cu13 1 0.12580900 0.12580900 0.37419100 1.0
Cu Cu14 1 0.37419100 0.87419100 0.87419100 1.0
Cu Cu15 1 0.37419100 0.12580900 0.12580900 1.0
Cu Cu16 1 0.12580900 0.37419100 0.12580900 1.0
Cu Cu17 1 0.12580900 0.62580900 0.87419100 1.0
Cu Cu18 1 0.37419100 0.37419100 0.37419100 1.0
Cu Cu19 1 0.37419100 0.62580900 0.62580900 1.0
Au Au20 1 0.00000000 0.00000000 0.00000000 1.0
Au Au21 1 0.00000000 0.50000000 0.50000000 1.0
Au Au22 1 0.50000000 0.00000000 0.50000000 1.0
Au Au23 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.3716239425031365,
3.091204934541437,
7.571874779999999
],
[
4.381054992555096,
1.5422680875479926,
5.047916519999999
],
[
2.9144130472527956,
3.6164130177397658,
5.047916519999999
],
[
2.1810920746016453,
1.5422680875479935,
3.7777673371123797
],
[... | [
[
4.371623942503137,
0,
2.52395826
],
[
1.4572079808343792,
4.121606579388584,
2.52395826
],
[
0,
0,
5.047916519999999
]
] | [
67,
29,
29,
29,
29,
79
] | [
1,
1,
1
] | -0.348481 | 0 | 0 | 216 | 216 | [
"Ho",
"Cu",
"Au"
] |
mp-1226019 | mp-1226019 | Co5NiS8 | # generated using pymatgen
data_Co5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57813802
_cell_length_b 6.57813802
_cell_length_c 6.57813802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co5NiS8
_chemical_formula_sum 'Co5 Ni1 S8'
_cell_volume 201.27690515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.62536200 0.62536200 0.12391300 1
Co Co1 1 0.62536200 0.12391300 0.62536200 1
Co Co2 1 0.12391300 0.62536200 0.62536200 1
Co Co3 1 0.62536200 0.62536200 0.62536200 1
Co Co4 1 0.25000000 0.25000000 0.25000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.86572000 0.86572000 0.40284100 1
S S7 1 0.86572000 0.40284100 0.86572000 1
S S8 1 0.40284100 0.86572000 0.86572000 1
S S9 1 0.86572000 0.86572000 0.86572000 1
S S10 1 0.38237500 0.38237500 0.85287600 1
S S11 1 0.38237500 0.85287600 0.38237500 1
S S12 1 0.85287600 0.38237500 0.38237500 1
S S13 1 0.38237500 0.38237500 0.38237500 1
| # generated using pymatgen
data_Co5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30289200
_cell_length_b 9.30289200
_cell_length_c 9.30289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co5NiS8
_chemical_formula_sum 'Co20 Ni4 S32'
_cell_volume 805.10762140
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.62536233 0.12536233 0.87463767 1.0
Co Co1 1 0.87463767 0.87463767 0.37463767 1.0
Co Co2 1 0.87463767 0.12536233 0.62536233 1.0
Co Co3 1 0.62536233 0.87463767 0.12536233 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.62536233 0.62536233 0.37463767 1.0
Co Co6 1 0.87463767 0.37463767 0.87463767 1.0
Co Co7 1 0.87463767 0.62536233 0.12536233 1.0
Co Co8 1 0.62536233 0.37463767 0.62536233 1.0
Co Co9 1 0.75000000 0.75000000 0.75000000 1.0
Co Co10 1 0.12536233 0.12536233 0.37463767 1.0
Co Co11 1 0.37463767 0.87463767 0.87463767 1.0
Co Co12 1 0.37463767 0.12536233 0.12536233 1.0
Co Co13 1 0.12536233 0.87463767 0.62536233 1.0
Co Co14 1 0.25000000 0.25000000 0.75000000 1.0
Co Co15 1 0.12536233 0.62536233 0.87463767 1.0
Co Co16 1 0.37463767 0.37463767 0.37463767 1.0
Co Co17 1 0.37463767 0.62536233 0.62536233 1.0
Co Co18 1 0.12536233 0.37463767 0.12536233 1.0
Co Co19 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni20 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni21 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni22 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni23 1 0.50000000 0.50000000 0.00000000 1.0
S S24 1 0.86571967 0.86571967 0.13428033 1.0
S S25 1 0.63428033 0.63428033 0.13428033 1.0
S S26 1 0.63428033 0.86571967 0.36571967 1.0
S S27 1 0.86571967 0.63428033 0.36571967 1.0
S S28 1 0.88237467 0.88237467 0.61762533 1.0
S S29 1 0.61762533 0.11762533 0.11762533 1.0
S S30 1 0.61762533 0.88237467 0.88237467 1.0
S S31 1 0.88237467 0.11762533 0.38237467 1.0
S S32 1 0.86571967 0.36571967 0.63428033 1.0
S S33 1 0.63428033 0.13428033 0.63428033 1.0
S S34 1 0.63428033 0.36571967 0.86571967 1.0
S S35 1 0.86571967 0.13428033 0.86571967 1.0
S S36 1 0.88237467 0.38237467 0.11762533 1.0
S S37 1 0.61762533 0.61762533 0.61762533 1.0
S S38 1 0.61762533 0.38237467 0.38237467 1.0
S S39 1 0.88237467 0.61762533 0.88237467 1.0
S S40 1 0.36571967 0.86571967 0.63428033 1.0
S S41 1 0.13428033 0.63428033 0.63428033 1.0
S S42 1 0.13428033 0.86571967 0.86571967 1.0
S S43 1 0.36571967 0.63428033 0.86571967 1.0
S S44 1 0.38237467 0.88237467 0.11762533 1.0
S S45 1 0.11762533 0.11762533 0.61762533 1.0
S S46 1 0.11762533 0.88237467 0.38237467 1.0
S S47 1 0.38237467 0.11762533 0.88237467 1.0
S S48 1 0.36571967 0.36571967 0.13428033 1.0
S S49 1 0.13428033 0.13428033 0.13428033 1.0
S S50 1 0.13428033 0.36571967 0.36571967 1.0
S S51 1 0.36571967 0.13428033 0.36571967 1.0
S S52 1 0.38237467 0.38237467 0.61762533 1.0
S S53 1 0.11762533 0.61762533 0.11762533 1.0
S S54 1 0.11762533 0.38237467 0.88237467 1.0
S S55 1 0.38237467 0.61762533 0.38237467 1.0
| [
[
3.7978859587237537,
4.7054871084943874,
6.578138019999998
],
[
2.8456619484417094,
2.0121908889780595,
4.928837654004508
],
[
2.8456619484417094,
2.0121908889780595,
8.227438385995487
],
[
5.702333979287843,
2.0121908889780586,
6.578138019999997
],
[... | [
[
5.696834634920268,
0,
3.289069009999999
],
[
1.8989448783067555,
5.371027202200679,
3.28906901
],
[
0,
0,
6.578138019999999
]
] | [
27,
27,
27,
27,
27,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.739645 | 0 | 0 | 216 | 216 | [
"Co",
"Ni",
"S"
] |
mp-30018 | mp-30018 | Rb2ZnI4 | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35640400
_cell_length_b 7.93803000
_cell_length_c 10.53940515
_cell_angle_alpha 70.77774275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnI4
_chemical_formula_sum 'Rb4 Zn2 I8'
_cell_volume 660.13778125
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.78754200 0.41729900 1
Rb Rb1 1 0.75000000 0.21245800 0.58270100 1
Rb Rb2 1 0.75000000 0.29923600 0.03958800 1
Rb Rb3 1 0.25000000 0.70076400 0.96041200 1
Zn Zn4 1 0.75000000 0.70061300 0.21370000 1
Zn Zn5 1 0.25000000 0.29938700 0.78630000 1
I I6 1 0.25000000 0.13079400 0.04924400 1
I I7 1 0.75000000 0.86920600 0.95075600 1
I I8 1 0.25000000 0.08139100 0.64402500 1
I I9 1 0.75000000 0.91860900 0.35597500 1
I I10 1 0.99847100 0.51338100 0.72530400 1
I I11 1 0.49847100 0.48661900 0.27469600 1
I I12 1 0.00152900 0.48661900 0.27469600 1
I I13 1 0.50152900 0.51338100 0.72530400 1
| # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93803000
_cell_length_b 8.35640400
_cell_length_c 10.53940515
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.22225725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnI4
_chemical_formula_sum 'Rb4 Zn2 I8'
_cell_volume 660.13778098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.78754200 0.75000000 0.58270100 1.0
Rb Rb1 1 0.21245800 0.25000000 0.41729900 1.0
Rb Rb2 1 0.29923600 0.25000000 0.96041200 1.0
Rb Rb3 1 0.70076400 0.75000000 0.03958800 1.0
Zn Zn4 1 0.70061300 0.25000000 0.78630000 1.0
Zn Zn5 1 0.29938700 0.75000000 0.21370000 1.0
I I6 1 0.13079400 0.75000000 0.95075600 1.0
I I7 1 0.86920600 0.25000000 0.04924400 1.0
I I8 1 0.08139100 0.75000000 0.35597500 1.0
I I9 1 0.91860900 0.25000000 0.64402500 1.0
I I10 1 0.51338100 0.00152900 0.27469600 1.0
I I11 1 0.48661900 0.50152900 0.72530400 1.0
I I12 1 0.48661900 0.99847100 0.72530400 1.0
I I13 1 0.51338100 0.49847100 0.27469600 1.0
| [
[
5.903000026628642,
2.089101,
4.083108298995674
],
[
1.5924732644829962,
6.267303000000001,
3.84283163732115
],
[
2.2429154457390825,
6.267303000000001,
9.340128302240101
],
[
5.252557845372558,
2.089101,
-1.414188365923278
],
[
5.251426028905599,... | [
[
7.49547329111164,
0,
-2.6134652136831766
],
[
-5.116821705491069e-16,
8.356404,
5.116821705491069e-16
],
[
0,
0,
10.53940515
]
] | [
37,
37,
37,
37,
30,
30,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.363434 | 3.1121 | 0 | 11 | 11 | [
"I",
"Rb",
"Zn"
] |
mp-865603 | mp-865603 | Y2IrRh | # generated using pymatgen
data_Y2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86563429
_cell_length_b 4.86563429
_cell_length_c 4.86563429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2IrRh
_chemical_formula_sum 'Y2 Ir1 Rh1'
_cell_volume 81.45230748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 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_Y2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88104600
_cell_length_b 6.88104600
_cell_length_c 6.88104600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2IrRh
_chemical_formula_sum 'Y8 Ir4 Rh4'
_cell_volume 325.80923028
_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 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 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
| [
[
1.4045876335548866,
0.9931934404574252,
2.4328171449999996
],
[
4.21376290066466,
2.9795803213722767,
7.298451435
],
[
2.809175267109774,
1.9863868809148504,
4.865634289999999
],
[
0,
0,
0
]
] | [
[
4.21376290066466,
0,
2.4328171450000005
],
[
1.4045876335548866,
3.9727737618297025,
2.432817145
],
[
0,
0,
4.865634289999999
]
] | [
39,
39,
77,
45
] | [
1,
1,
1
] | -0.844138 | 0 | 0 | 225 | 225 | [
"Y",
"Ir",
"Rh"
] |
mvc-14334 | mvc-14334 | MgVF5 | # generated using pymatgen
data_MgVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32449273
_cell_length_b 5.32449273
_cell_length_c 7.56664405
_cell_angle_alpha 68.86254623
_cell_angle_beta 68.86254623
_cell_angle_gamma 71.54418311
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVF5
_chemical_formula_sum 'Mg2 V2 F10'
_cell_volume 182.28054310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52784400 0.47215600 0.25000000 1
Mg Mg1 1 0.47215600 0.52784400 0.75000000 1
V V2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.12761900 0.87238100 0.75000000 1
F F5 1 0.87238100 0.12761900 0.25000000 1
F F6 1 0.22244800 0.27475600 0.87088000 1
F F7 1 0.72524400 0.77755200 0.62912000 1
F F8 1 0.71205700 0.32112900 0.55307100 1
F F9 1 0.67887100 0.28794300 0.94692900 1
F F10 1 0.28794300 0.67887100 0.44692900 1
F F11 1 0.32112900 0.71205700 0.05307100 1
F F12 1 0.27475600 0.22244800 0.37088000 1
F F13 1 0.77755200 0.72524400 0.12912000 1
| # generated using pymatgen
data_MgVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64004000
_cell_length_b 6.22499800
_cell_length_c 7.56664405
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.38836708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVF5
_chemical_formula_sum 'Mg4 V4 F20'
_cell_volume 364.56108650
_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 0.50000000 0.97215600 0.25000000 1.0
Mg Mg1 1 0.00000000 0.52784400 0.75000000 1.0
Mg Mg2 1 0.00000000 0.47215600 0.25000000 1.0
Mg Mg3 1 0.50000000 0.02784400 0.75000000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.87238100 0.75000000 1.0
F F9 1 0.50000000 0.62761900 0.25000000 1.0
F F10 1 0.25139800 0.52615400 0.87088000 1.0
F F11 1 0.74860200 0.52615400 0.62912000 1.0
F F12 1 0.48340700 0.80453600 0.55307100 1.0
F F13 1 0.01659300 0.30453600 0.94692900 1.0
F F14 1 0.01659300 0.69546400 0.44692900 1.0
F F15 1 0.48340700 0.19546400 0.05307100 1.0
F F16 1 0.75139800 0.97384600 0.37088000 1.0
F F17 1 0.24860200 0.97384600 0.12912000 1.0
F F18 1 0.50000000 0.37238100 0.75000000 1.0
F F19 1 0.00000000 0.12761900 0.25000000 1.0
F F20 1 0.75139800 0.02615400 0.87088000 1.0
F F21 1 0.24860200 0.02615400 0.62912000 1.0
F F22 1 0.98340700 0.30453600 0.55307100 1.0
F F23 1 0.51659300 0.80453600 0.94692900 1.0
F F24 1 0.51659300 0.19546400 0.44692900 1.0
F F25 1 0.98340700 0.69546400 0.05307100 1.0
F F26 1 0.25139800 0.47384600 0.37088000 1.0
F F27 1 0.74860200 0.47384600 0.12912000 1.0
| [
[
2.632492416569621,
2.290308170154396,
0.20389888176114157
],
[
0.2970457115812839,
2.560436435769061,
4.739357209762947
],
[
2.4985868242688043,
0,
2.8408782843410294
],
[
0,
0,
0
],
[
1.3063799896400128,
4.231697430060111,
3.851635499775... | [
[
4.997173648537609,
0,
-1.8380637524809045
],
[
-2.067635520386704,
4.850744605923457,
-0.7385004771579705
],
[
0,
0,
7.519820321162963
]
] | [
12,
12,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.447879 | 2.378 | 0.034472 | 15 | 15 | [
"Mg",
"V",
"F"
] |
mp-755071 | mp-755071 | SnO2 | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91966265
_cell_length_b 5.91966265
_cell_length_c 5.91966265
_cell_angle_alpha 139.91826600
_cell_angle_beta 139.91826600
_cell_angle_gamma 57.97742103
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn2 O4'
_cell_volume 85.23563151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.75000000 0.25000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.20285600 0.20285600 0.00000000 1
O O3 1 0.54714400 0.04714400 0.50000000 1
O O4 1 0.79714400 0.79714400 0.00000000 1
O O5 1 0.95285600 0.45285600 0.50000000 1
| # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05722200
_cell_length_b 4.05722200
_cell_length_c 10.35603799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn4 O8'
_cell_volume 170.47126263
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn2 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.79714400 1.0
O O5 1 0.50000000 0.00000000 0.95285600 1.0
O O6 1 0.50000000 0.50000000 0.70285600 1.0
O O7 1 0.50000000 0.00000000 0.54714400 1.0
O O8 1 0.50000000 0.50000000 0.29714400 1.0
O O9 1 0.00000000 0.50000000 0.45285600 1.0
O O10 1 0.00000000 0.00000000 0.20285600 1.0
O O11 1 0.00000000 0.50000000 0.04714400 1.0
| [
[
2.7318689060312558,
0.9444142166995485,
1.5694606815667587
],
[
0,
0,
0
],
[
0.6703120807824815,
0.7663203613712144,
1.8375881185962275
],
[
2.0615568252487737,
0.17809385532833366,
-0.2681274370294691
],
[
2.634061863209718,
3.01133650542697... | [
[
3.8115508400664115,
0,
-1.3903706435022918
],
[
-0.5071768960742129,
3.777656866798193,
-1.3903706432260918
],
[
0,
0,
5.919662650000001
]
] | [
50,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.050463 | 1.5009 | 0.057018 | 141 | 141 | [
"Sn",
"O"
] |
mp-754932 | mp-754932 | Na2Mn2O3 | # generated using pymatgen
data_Na2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89525432
_cell_length_b 6.11366229
_cell_length_c 6.34036100
_cell_angle_alpha 90.00010053
_cell_angle_beta 89.99989466
_cell_angle_gamma 115.99232265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn2O3
_chemical_formula_sum 'Na4 Mn4 O6'
_cell_volume 205.40288581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92374100 0.21175100 0.64603600 1
Na Na1 1 0.42374800 0.21175700 0.85396000 1
Na Na2 1 0.57625100 0.78825800 0.14603600 1
Na Na3 1 0.07625100 0.78825300 0.35396800 1
Mn Mn4 1 0.95612600 0.67937900 0.87940500 1
Mn Mn5 1 0.45612700 0.67938000 0.62059100 1
Mn Mn6 1 0.54388600 0.32063700 0.37944300 1
Mn Mn7 1 0.04388400 0.32063500 0.12056100 1
O O8 1 0.49999500 0.99998500 0.50000300 1
O O9 1 0.99999700 0.99998700 0.99999500 1
O O10 1 0.74006600 0.41241500 0.10130300 1
O O11 1 0.75992900 0.58757500 0.60130700 1
O O12 1 0.24006600 0.41240900 0.39869900 1
O O13 1 0.25993300 0.58758000 0.89869500 1
| # generated using pymatgen
data_Na2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89525432
_cell_length_b 6.34036100
_cell_length_c 6.11366229
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99232265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn2O3
_chemical_formula_sum 'Na4 Mn4 O6'
_cell_volume 205.40288597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57625500 0.35396400 0.78825350 1.0
Na Na1 1 0.07625500 0.14603600 0.78825350 1.0
Na Na2 1 0.92374500 0.85396400 0.21174650 1.0
Na Na3 1 0.42374500 0.64603600 0.21174650 1.0
Mn Mn4 1 0.54387000 0.12059500 0.32062550 1.0
Mn Mn5 1 0.04387000 0.37940500 0.32062550 1.0
Mn Mn6 1 0.95613000 0.62059500 0.67937450 1.0
Mn Mn7 1 0.45613000 0.87940500 0.67937450 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.75993000 0.89869700 0.58758950 1.0
O O11 1 0.74007000 0.39869700 0.41241050 1.0
O O12 1 0.25993000 0.60130300 0.58758950 1.0
O O13 1 0.24007000 0.10130300 0.41241050 1.0
| [
[
1.0169142178161301,
1.1636315290448418,
2.2442626389780482
],
[
3.9645161869319043,
1.1636645007388329,
0.9259548377030142
],
[
4.610101050703324,
4.331700260314374,
5.414453089420182
],
[
7.5577148141141794,
4.3316727839027145,
4.096094565215021
],
... | [
[
5.895254319990037,
0,
0.000010838600947592934
],
[
2.6793168326383823,
5.495282331818229,
0.000010726906507503814
],
[
0,
0,
6.340361
]
] | [
11,
11,
11,
11,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.764915 | 0 | 0.0351 | 14 | 14 | [
"Mn",
"Na",
"O"
] |
mp-999287 | mp-999287 | PrRhC2 | # generated using pymatgen
data_PrRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08336639
_cell_length_b 4.08336639
_cell_length_c 3.77600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.09951787
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRhC2
_chemical_formula_sum 'Pr1 Rh1 C2'
_cell_volume 59.49477904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99159000 0.00841000 0.00000000 1
Rh Rh1 1 0.61443700 0.38556300 0.50000000 1
C C2 1 0.44695300 0.83798000 0.50000000 1
C C3 1 0.16202000 0.55304700 0.50000000 1
| # generated using pymatgen
data_PrRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73667000
_cell_length_b 6.65277999
_cell_length_c 3.77600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRhC2
_chemical_formula_sum 'Pr2 Rh2 C4'
_cell_volume 118.98955787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.49159000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.99159000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.11443700 0.50000000 1.0
Rh Rh3 1 0.00000000 0.61443700 0.50000000 1.0
C C4 1 0.64246650 0.80448650 0.50000000 1.0
C C5 1 0.35753350 0.80448650 0.50000000 1.0
C C6 1 0.14246650 0.30448650 0.50000000 1.0
C C7 1 0.85753350 0.30448650 0.50000000 1.0
| [
[
3.776005,
0.0324506903586039,
4.037788525423092
],
[
1.8880025,
1.487727173214553,
1.993813690848208
],
[
1.8880024999999998,
3.233416112568714,
0.7054326110765687
],
[
1.8880024999999998,
2.133978234334698,
-0.07734908539562911
]
] | [
[
3.776005,
0,
2.3121362184072005e-16
],
[
-2.3627011936852633e-16,
3.8585838714154446,
-1.3361181019035075
],
[
0,
0,
4.08336639
]
] | [
59,
45,
6,
6
] | [
1,
1,
1
] | -0.258134 | 0 | 0.065755 | 38 | 38 | [
"Pr",
"Rh",
"C"
] |
mp-765457 | mp-765457 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19547800
_cell_length_b 5.97720700
_cell_length_c 8.33816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 258.93707593
_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 0.96988500 0.64615700 0.75000000 1
Li Li1 1 0.53011500 0.14615700 0.75000000 1
Li Li2 1 0.46988500 0.85384300 0.25000000 1
Li Li3 1 0.03011500 0.35384300 0.25000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.34027400 0.52610400 0.25000000 1
F F9 1 0.31664800 0.19853800 0.57234300 1
F F10 1 0.31664800 0.19853800 0.92765700 1
F F11 1 0.18335200 0.69853800 0.57234300 1
F F12 1 0.18335200 0.69853800 0.92765700 1
F F13 1 0.15972600 0.02610400 0.25000000 1
F F14 1 0.84027400 0.97389600 0.75000000 1
F F15 1 0.81664800 0.30146200 0.42765700 1
F F16 1 0.81664800 0.30146200 0.07234300 1
F F17 1 0.68335200 0.80146200 0.07234300 1
F F18 1 0.68335200 0.80146200 0.42765700 1
F F19 1 0.65972600 0.47389600 0.75000000 1
| # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19547800
_cell_length_b 5.97720700
_cell_length_c 8.33816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 258.93707593
_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 0.96988500 0.64615700 0.75000000 1.0
Li Li1 1 0.53011500 0.14615700 0.75000000 1.0
Li Li2 1 0.46988500 0.85384300 0.25000000 1.0
Li Li3 1 0.03011500 0.35384300 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.34027400 0.52610400 0.25000000 1.0
F F9 1 0.31664800 0.19853800 0.57234300 1.0
F F10 1 0.31664800 0.19853800 0.92765700 1.0
F F11 1 0.18335200 0.69853800 0.57234300 1.0
F F12 1 0.18335200 0.69853800 0.92765700 1.0
F F13 1 0.15972600 0.02610400 0.25000000 1.0
F F14 1 0.84027400 0.97389600 0.75000000 1.0
F F15 1 0.81664800 0.30146200 0.42765700 1.0
F F16 1 0.81664800 0.30146200 0.07234300 1.0
F F17 1 0.68335200 0.80146200 0.07234300 1.0
F F18 1 0.68335200 0.80146200 0.42765700 1.0
F F19 1 0.65972600 0.47389600 0.75000000 1.0
| [
[
5.03901618003,
3.862214143499,
6.253623000000001
],
[
2.75420081997,
0.8736106434990001,
6.253623000000001
],
[
2.4412771800299993,
5.103596356501,
2.0845410000000006
],
[
0.15646181996999983,
2.114992856501,
2.084541
],
[
0,
0,
0
],
... | [
[
5.195478,
0,
3.1813127513702457e-16
],
[
-3.659983710195577e-16,
5.977207,
3.659983710195577e-16
],
[
0,
0,
8.338164
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.007715 | 2.9514 | 0.039657 | 62 | 62 | [
"F",
"Li",
"Mn"
] |
mp-1186584 | mp-1186584 | PmHo3 | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17296162
_cell_length_b 6.17296162
_cell_length_c 6.17296162
_cell_angle_alpha 131.92874101
_cell_angle_beta 131.92874101
_cell_angle_gamma 70.34159602
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm1 Ho3'
_cell_volume 127.59527737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ho Ho1 1 0.75000000 0.25000000 0.50000000 1
Ho Ho2 1 0.25000000 0.75000000 0.50000000 1
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02855200
_cell_length_b 5.02855200
_cell_length_c 10.09203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm2 Ho6'
_cell_volume 255.19055464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.75000000 1.0
Ho Ho3 1 0.00000000 0.50000000 0.75000000 1.0
Ho Ho4 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.25000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.25000000 1.0
Ho Ho7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.2160478460898,
1.1251962244085736,
1.0383281754250229
],
[
0.4630673828221406,
3.3755886732257205,
1.0383281754448894
],
[
1.8395576144559702,
2.250392448817147,
-2.048152634565044
]
] | [
[
4.5925380777236295,
0,
-2.04815263458491
],
[
-0.9134228488116889,
4.5007848976342935,
-2.0481526345451777
],
[
0,
0,
6.17296162
]
] | [
61,
67,
67,
67
] | [
1,
1,
1
] | 0.024669 | 0 | 0.024669 | 139 | 139 | [
"Ho",
"Pm"
] |
mp-567306 | mp-567306 | Li3Ga7 | # generated using pymatgen
data_Li3Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63591904
_cell_length_b 7.63591904
_cell_length_c 7.63591832
_cell_angle_alpha 68.30289626
_cell_angle_beta 68.30289626
_cell_angle_gamma 68.30289774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga7
_chemical_formula_sum 'Li6 Ga14'
_cell_volume 370.11018815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88120200 0.47077500 0.88120200 1
Li Li1 1 0.47077500 0.88120200 0.88120200 1
Li Li2 1 0.52922500 0.11879800 0.11879800 1
Li Li3 1 0.88120200 0.88120200 0.47077500 1
Li Li4 1 0.11879800 0.11879800 0.52922500 1
Li Li5 1 0.11879800 0.52922500 0.11879800 1
Ga Ga6 1 0.49051800 0.17508900 0.49051800 1
Ga Ga7 1 0.70395700 0.17853500 0.70395700 1
Ga Ga8 1 0.29604300 0.29604300 0.82146500 1
Ga Ga9 1 0.50948200 0.82491100 0.50948200 1
Ga Ga10 1 0.70395700 0.70395700 0.17853500 1
Ga Ga11 1 0.82491100 0.50948200 0.50948200 1
Ga Ga12 1 0.29604300 0.82146500 0.29604300 1
Ga Ga13 1 0.07591800 0.07591800 0.07591800 1
Ga Ga14 1 0.50948200 0.50948200 0.82491100 1
Ga Ga15 1 0.82146500 0.29604300 0.29604300 1
Ga Ga16 1 0.17508900 0.49051800 0.49051800 1
Ga Ga17 1 0.17853500 0.70395700 0.70395700 1
Ga Ga18 1 0.49051800 0.49051800 0.17508900 1
Ga Ga19 1 0.92408200 0.92408200 0.92408200 1
| # generated using pymatgen
data_Li3Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57333972
_cell_length_b 8.57333972
_cell_length_c 17.44301713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga7
_chemical_formula_sum 'Li18 Ga42'
_cell_volume 1110.33058908
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.47014233 0.52985767 0.41105967 1.0
Li Li1 1 0.05971533 0.52985767 0.41105967 1.0
Li Li2 1 0.60695133 0.80347567 0.92227367 1.0
Li Li3 1 0.47014233 0.94028467 0.41105967 1.0
Li Li4 1 0.19652433 0.39304867 0.92227367 1.0
Li Li5 1 0.19652433 0.80347567 0.92227367 1.0
Li Li6 1 0.13680900 0.86319100 0.74439300 1.0
Li Li7 1 0.72638200 0.86319100 0.74439300 1.0
Li Li8 1 0.27361800 0.13680900 0.25560700 1.0
Li Li9 1 0.13680900 0.27361800 0.74439300 1.0
Li Li10 1 0.86319100 0.72638200 0.25560700 1.0
Li Li11 1 0.86319100 0.13680900 0.25560700 1.0
Li Li12 1 0.80347567 0.19652433 0.07772633 1.0
Li Li13 1 0.39304867 0.19652433 0.07772633 1.0
Li Li14 1 0.94028467 0.47014233 0.58894033 1.0
Li Li15 1 0.80347567 0.60695133 0.07772633 1.0
Li Li16 1 0.52985767 0.05971533 0.58894033 1.0
Li Li17 1 0.52985767 0.47014233 0.58894033 1.0
Ga Ga18 1 0.43847633 0.56152367 0.05204167 1.0
Ga Ga19 1 0.50847400 0.49152600 0.19548300 1.0
Ga Ga20 1 0.15819267 0.31638533 0.13785033 1.0
Ga Ga21 1 0.22819033 0.77180967 0.28129167 1.0
Ga Ga22 1 0.50847400 0.01694800 0.19548300 1.0
Ga Ga23 1 0.54361933 0.77180967 0.28129167 1.0
Ga Ga24 1 0.15819267 0.84180733 0.13785033 1.0
Ga Ga25 1 0.33333333 0.66666667 0.74258467 1.0
Ga Ga26 1 0.22819033 0.45638067 0.28129167 1.0
Ga Ga27 1 0.68361467 0.84180733 0.13785033 1.0
Ga Ga28 1 0.12304733 0.56152367 0.05204167 1.0
Ga Ga29 1 0.98305200 0.49152600 0.19548300 1.0
Ga Ga30 1 0.43847633 0.87695267 0.05204167 1.0
Ga Ga31 1 0.33333333 0.66666667 0.59074867 1.0
Ga Ga32 1 0.10514300 0.89485700 0.38537500 1.0
Ga Ga33 1 0.17514067 0.82485933 0.52881633 1.0
Ga Ga34 1 0.82485933 0.64971867 0.47118367 1.0
Ga Ga35 1 0.89485700 0.10514300 0.61462500 1.0
Ga Ga36 1 0.17514067 0.35028133 0.52881633 1.0
Ga Ga37 1 0.21028600 0.10514300 0.61462500 1.0
Ga Ga38 1 0.82485933 0.17514067 0.47118367 1.0
Ga Ga39 1 0.00000000 0.00000000 0.07591800 1.0
Ga Ga40 1 0.89485700 0.78971400 0.61462500 1.0
Ga Ga41 1 0.35028133 0.17514067 0.47118367 1.0
Ga Ga42 1 0.78971400 0.89485700 0.38537500 1.0
Ga Ga43 1 0.64971867 0.82485933 0.52881633 1.0
Ga Ga44 1 0.10514300 0.21028600 0.38537500 1.0
Ga Ga45 1 0.00000000 0.00000000 0.92408200 1.0
Ga Ga46 1 0.77180967 0.22819033 0.71870833 1.0
Ga Ga47 1 0.84180733 0.15819267 0.86214967 1.0
Ga Ga48 1 0.49152600 0.98305200 0.80451700 1.0
Ga Ga49 1 0.56152367 0.43847633 0.94795833 1.0
Ga Ga50 1 0.84180733 0.68361467 0.86214967 1.0
Ga Ga51 1 0.87695267 0.43847633 0.94795833 1.0
Ga Ga52 1 0.49152600 0.50847400 0.80451700 1.0
Ga Ga53 1 0.66666667 0.33333333 0.40925133 1.0
Ga Ga54 1 0.56152367 0.12304733 0.94795833 1.0
Ga Ga55 1 0.01694800 0.50847400 0.80451700 1.0
Ga Ga56 1 0.45638067 0.22819033 0.71870833 1.0
Ga Ga57 1 0.31638533 0.15819267 0.86214967 1.0
Ga Ga58 1 0.77180967 0.54361933 0.71870833 1.0
Ga Ga59 1 0.66666667 0.33333333 0.25741533 1.0
| [
[
3.982310648345242,
0.8115796704068601,
2.7364992399351085
],
[
1.8563349971177956,
3.615450184944786,
2.7364992399351094
],
[
7.153600831491743,
3.216143532178907,
10.545414408489188
],
[
1.0703623565671552,
0.8115796704068616,
4.71185182592815
],
[
... | [
[
7.094923803205166,
0,
2.8229976642121484
],
[
1.915012025404373,
6.831593717123692,
2.8229976642121484
],
[
0,
0,
7.63591832
]
] | [
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.214627 | 0 | 0.010212 | 166 | 166 | [
"Ga",
"Li"
] |
mp-1018096 | mp-1018096 | Ba2NF | # generated using pymatgen
data_Ba2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16592015
_cell_length_b 7.16592015
_cell_length_c 7.16591943
_cell_angle_alpha 32.73958911
_cell_angle_beta 32.73958911
_cell_angle_gamma 32.73958922
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NF
_chemical_formula_sum 'Ba2 N1 F1'
_cell_volume 95.73911703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75838400 0.75838400 0.75838400 1
Ba Ba1 1 0.24161600 0.24161600 0.24161600 1
N N2 1 0.50000000 0.50000000 0.50000000 1
F F3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ba2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03922389
_cell_length_b 4.03922389
_cell_length_c 20.32751055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NF
_chemical_formula_sum 'Ba6 N3 F3'
_cell_volume 287.21735622
_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 0.66666667 0.33333333 0.09171733 1.0
Ba Ba1 1 0.00000000 0.00000000 0.24161600 1.0
Ba Ba2 1 0.33333333 0.66666667 0.42505067 1.0
Ba Ba3 1 0.66666667 0.33333333 0.57494933 1.0
Ba Ba4 1 0.00000000 0.00000000 0.75838400 1.0
Ba Ba5 1 0.33333333 0.66666667 0.90828267 1.0
N N6 1 0.33333333 0.66666667 0.16666667 1.0
N N7 1 1.00000000 1.00000000 0.50000000 1.0
N N8 1 0.66666667 0.33333333 0.83333333 1.0
F F9 1 0.00000000 0.00000000 0.00000000 1.0
F F10 1 0.66666667 0.33333333 0.33333333 1.0
F F11 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
4.281857874959572,
2.614451753895712,
6.920886095778212
],
[
1.3641708848238252,
0.8329466008898742,
2.521826790810498
],
[
2.8230143798916987,
1.7236991773927934,
4.721356443294354
],
[
0,
0,
0
]
] | [
[
3.8754847021500547,
0,
1.138396728294355
],
[
1.7705440576333424,
3.447398354785586,
1.1383967282943535
],
[
0,
0,
7.16591943
]
] | [
56,
56,
7,
9
] | [
1,
1,
1
] | -1.907965 | 1.1299 | 0.010371 | 166 | 166 | [
"Ba",
"N",
"F"
] |
mp-1079868 | mp-1079868 | CeAlCu | # generated using pymatgen
data_CeAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07098643
_cell_length_b 7.07098643
_cell_length_c 4.12516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000400
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlCu
_chemical_formula_sum 'Ce3 Al3 Cu3'
_cell_volume 178.62072202
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41974900 0.41974900 0.50000000 1
Ce Ce1 1 0.58025100 0.00000000 0.50000000 1
Ce Ce2 1 0.00000000 0.58025100 0.50000000 1
Al Al3 1 0.77009000 0.77009000 0.00000000 1
Al Al4 1 0.22991000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.22991000 0.00000000 1
Cu Cu6 1 0.66666700 0.33333300 0.00000000 1
Cu Cu7 1 0.33333300 0.66666700 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CeAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07098643
_cell_length_b 7.07098643
_cell_length_c 4.12516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlCu
_chemical_formula_sum 'Ce3 Al3 Cu3'
_cell_volume 178.62072933
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41974900 0.41974900 0.50000000 1.0
Ce Ce1 1 0.58025100 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.58025100 0.50000000 1.0
Al Al3 1 0.77009000 0.77009000 0.00000000 1.0
Al Al4 1 0.22991000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.22991000 0.00000000 1.0
Cu Cu6 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu7 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0625820000000012,
3.553256143256672,
5.019513204567114
],
[
2.062582000000001,
2.5703974881143585,
1.4840199209506355
],
[
2.062582000000002,
6.123653631371031,
0.56745415950561
],
[
5.390200547136164e-16,
1.4078892063885127,
-0.8128451467714385
],
... | [
[
4.125164,
0,
2.525934444278946e-16
],
[
2.3444828616137476e-15,
6.123653631371031,
-3.535492787488319
],
[
0,
0,
7.070986429999999
]
] | [
58,
58,
58,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.323499 | 0 | 0 | 189 | 189 | [
"Al",
"Ce",
"Cu"
] |
mp-1209212 | mp-1209212 | RbHfCdF7 | # generated using pymatgen
data_RbHfCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61844890
_cell_length_b 6.61844890
_cell_length_c 8.61647000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.31186934
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHfCdF7
_chemical_formula_sum 'Rb2 Hf2 Cd2 F14'
_cell_volume 335.35910622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Hf Hf2 1 0.69248000 0.30752000 0.75000000 1
Hf Hf3 1 0.30752000 0.69248000 0.25000000 1
Cd Cd4 1 0.30917500 0.69082500 0.75000000 1
Cd Cd5 1 0.69082500 0.30917500 0.25000000 1
F F6 1 0.34967200 0.06522600 0.75000000 1
F F7 1 0.65032800 0.93477400 0.25000000 1
F F8 1 0.93477400 0.65032800 0.75000000 1
F F9 1 0.06522600 0.34967200 0.25000000 1
F F10 1 0.51222700 0.48777300 0.75000000 1
F F11 1 0.48777300 0.51222700 0.25000000 1
F F12 1 0.70303800 0.29696200 0.98330400 1
F F13 1 0.29696200 0.70303800 0.01669600 1
F F14 1 0.29696200 0.70303800 0.48330400 1
F F15 1 0.70303800 0.29696200 0.51669600 1
F F16 1 0.67044200 0.97811800 0.75000000 1
F F17 1 0.32955800 0.02188200 0.25000000 1
F F18 1 0.02188200 0.32955800 0.75000000 1
F F19 1 0.97811800 0.67044200 0.25000000 1
| # generated using pymatgen
data_RbHfCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88551800
_cell_length_b 11.30509200
_cell_length_c 8.61647000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHfCdF7
_chemical_formula_sum 'Rb4 Hf4 Cd4 F28'
_cell_volume 670.71821287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf4 1 0.50000000 0.80752000 0.75000000 1.0
Hf Hf5 1 0.50000000 0.19248000 0.25000000 1.0
Hf Hf6 1 0.00000000 0.30752000 0.75000000 1.0
Hf Hf7 1 0.00000000 0.69248000 0.25000000 1.0
Cd Cd8 1 0.50000000 0.19082500 0.75000000 1.0
Cd Cd9 1 0.50000000 0.80917500 0.25000000 1.0
Cd Cd10 1 0.00000000 0.69082500 0.75000000 1.0
Cd Cd11 1 0.00000000 0.30917500 0.25000000 1.0
F F12 1 0.20744900 0.85777700 0.75000000 1.0
F F13 1 0.79255100 0.14222300 0.25000000 1.0
F F14 1 0.79255100 0.85777700 0.75000000 1.0
F F15 1 0.20744900 0.14222300 0.25000000 1.0
F F16 1 0.50000000 0.98777300 0.75000000 1.0
F F17 1 0.50000000 0.01222700 0.25000000 1.0
F F18 1 0.50000000 0.79696200 0.98330400 1.0
F F19 1 0.50000000 0.20303800 0.01669600 1.0
F F20 1 0.50000000 0.20303800 0.48330400 1.0
F F21 1 0.50000000 0.79696200 0.51669600 1.0
F F22 1 0.82428000 0.15383800 0.75000000 1.0
F F23 1 0.17572000 0.84616200 0.25000000 1.0
F F24 1 0.17572000 0.15383800 0.75000000 1.0
F F25 1 0.82428000 0.84616200 0.25000000 1.0
F F26 1 0.70744900 0.35777700 0.75000000 1.0
F F27 1 0.29255100 0.64222300 0.25000000 1.0
F F28 1 0.29255100 0.35777700 0.75000000 1.0
F F29 1 0.70744900 0.64222300 0.25000000 1.0
F F30 1 0.00000000 0.48777300 0.75000000 1.0
F F31 1 0.00000000 0.51222700 0.25000000 1.0
F F32 1 0.00000000 0.29696200 0.98330400 1.0
F F33 1 0.00000000 0.70303800 0.01669600 1.0
F F34 1 0.00000000 0.70303800 0.48330400 1.0
F F35 1 0.00000000 0.29696200 0.51669600 1.0
F F36 1 0.32428000 0.65383800 0.75000000 1.0
F F37 1 0.67572000 0.34616200 0.25000000 1.0
F F38 1 0.67572000 0.65383800 0.75000000 1.0
F F39 1 0.32428000 0.34616200 0.25000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
4.308235
],
[
-0.0675949594362431,
4.072224741253833,
2.1541175000000004
],
[
3.649276927302111,
1.808414037127973,
6.4623525
],
[
3.63329754509993,
1.818146494306195,
2.1541175000000004
],
[
-0.0516155772340613... | [
[
6.6184489,
0,
4.05263113035266e-16
],
[
-3.036766932134131,
5.880638778381806,
4.05263113035266e-16
],
[
0,
0,
8.61647
]
] | [
37,
37,
72,
72,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.501423 | 4.9805 | 0 | 63 | 63 | [
"Cd",
"F",
"Hf",
"Rb"
] |
mp-1215216 | mp-1215216 | ZrNbAl6 | # generated using pymatgen
data_ZrNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90061200
_cell_length_b 3.90061200
_cell_length_c 8.87813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbAl6
_chemical_formula_sum 'Zr1 Nb1 Al6'
_cell_volume 135.07881734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.24387100 1
Al Al5 1 0.50000000 0.00000000 0.75612900 1
Al Al6 1 0.50000000 0.00000000 0.24387100 1
Al Al7 1 0.00000000 0.50000000 0.75612900 1
| # generated using pymatgen
data_ZrNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90061200
_cell_length_b 3.90061200
_cell_length_c 8.87813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbAl6
_chemical_formula_sum 'Zr1 Nb1 Al6'
_cell_volume 135.07881734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.24387100 1.0
Al Al5 1 0.50000000 0.00000000 0.75612900 1.0
Al Al6 1 0.50000000 0.00000000 0.24387100 1.0
Al Al7 1 0.00000000 0.50000000 0.75612900 1.0
| [
[
1.9503059999999999,
1.950306,
4.4390675
],
[
0,
0,
0
],
[
1.9503059999999999,
1.950306,
2.388436000257878e-16
],
[
0,
0,
4.4390675
],
[
-1.194218000128939e-16,
1.950306,
2.1651196605850003
],
[
1.950306,
0,
6.7130153394150... | [
[
3.900612,
0,
2.388436000257878e-16
],
[
-2.388436000257878e-16,
3.900612,
2.388436000257878e-16
],
[
0,
0,
8.878135
]
] | [
40,
41,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.438638 | 0 | 0.019157 | 123 | 123 | [
"Al",
"Nb",
"Zr"
] |
mp-997055 | mp-997055 | CuBiO2 | # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74372822
_cell_length_b 6.74372822
_cell_length_c 6.74372822
_cell_angle_alpha 145.77921736
_cell_angle_beta 126.81929937
_cell_angle_gamma 64.77526205
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiO2
_chemical_formula_sum 'Cu2 Bi2 O4'
_cell_volume 136.42437204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.27625400 0.00000000 0.27625400 1
Cu Cu1 1 0.72374600 0.00000000 0.72374600 1
Bi Bi2 1 0.19633200 0.69633200 0.50000000 1
Bi Bi3 1 0.80366800 0.30366800 0.50000000 1
O O4 1 0.08587900 0.83990500 0.24597400 1
O O5 1 0.59393200 0.83990500 0.75402600 1
O O6 1 0.40606800 0.16009500 0.24597400 1
O O7 1 0.91412100 0.16009500 0.75402600 1
| # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96819400
_cell_length_b 6.03710000
_cell_length_c 11.38939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiO2
_chemical_formula_sum 'Cu4 Bi4 O8'
_cell_volume 272.84874396
_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
Cu Cu0 1 0.00000000 0.27625400 0.00000000 1.0
Cu Cu1 1 0.00000000 0.72374600 0.00000000 1.0
Cu Cu2 1 0.50000000 0.77625400 0.50000000 1.0
Cu Cu3 1 0.50000000 0.22374600 0.50000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.30366800 1.0
Bi Bi5 1 0.50000000 0.00000000 0.19633200 1.0
Bi Bi6 1 0.50000000 0.00000000 0.80366800 1.0
Bi Bi7 1 0.00000000 0.50000000 0.69633200 1.0
O O8 1 0.00000000 0.24597400 0.16009500 1.0
O O9 1 0.00000000 0.75402600 0.16009500 1.0
O O10 1 0.50000000 0.74597400 0.33990500 1.0
O O11 1 0.50000000 0.25402600 0.33990500 1.0
O O12 1 0.50000000 0.74597400 0.66009500 1.0
O O13 1 0.50000000 0.25402600 0.66009500 1.0
O O14 1 0.00000000 0.24597400 0.83990500 1.0
O O15 1 0.00000000 0.75402600 0.83990500 1.0
| [
[
3.1905055376996887,
3.860517904957748,
3.6204834710804628
],
[
-0.22980447787695227,
1.4735604940354734,
-0.7465093631625056
],
[
0.4831404853808938,
4.286828118762084,
1.5694598257473722
],
[
2.4775605744418425,
1.047250280231137,
1.304514282170585
],... | [
[
3.792560427929451,
0,
-1.1674969025484054
],
[
-0.8318593681067145,
5.3340783989932214,
-2.702257209533638
],
[
0,
0,
6.74372822
]
] | [
29,
29,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.22938 | 0.7979 | 0.040635 | 71 | 71 | [
"Cu",
"Bi",
"O"
] |
mp-1087235 | mp-1087235 | TbNiGe3 | # generated using pymatgen
data_TbNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93962553
_cell_length_b 10.93962553
_cell_length_c 4.08710800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.44601691
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiGe3
_chemical_formula_sum 'Tb2 Ni2 Ge6'
_cell_volume 179.69409346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.16899200 0.83100800 0.50000000 1
Tb Tb1 1 0.83100800 0.16899200 0.50000000 1
Ni Ni2 1 0.38987600 0.61012400 0.00000000 1
Ni Ni3 1 0.61012400 0.38987600 0.00000000 1
Ge Ge4 1 0.28361000 0.71639000 0.00000000 1
Ge Ge5 1 0.71639000 0.28361000 0.00000000 1
Ge Ge6 1 0.44272900 0.55727100 0.50000000 1
Ge Ge7 1 0.55727100 0.44272900 0.50000000 1
Ge Ge8 1 0.05740900 0.94259100 0.00000000 1
Ge Ge9 1 0.94259100 0.05740900 0.00000000 1
| # generated using pymatgen
data_TbNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09113200
_cell_length_b 21.49335399
_cell_length_c 4.08710800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiGe3
_chemical_formula_sum 'Tb4 Ni4 Ge12'
_cell_volume 359.38818673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.33100800 0.50000000 1.0
Tb Tb1 1 0.00000000 0.16899200 0.50000000 1.0
Tb Tb2 1 0.00000000 0.83100800 0.50000000 1.0
Tb Tb3 1 0.50000000 0.66899200 0.50000000 1.0
Ni Ni4 1 0.50000000 0.11012400 0.00000000 1.0
Ni Ni5 1 0.00000000 0.38987600 0.00000000 1.0
Ni Ni6 1 0.00000000 0.61012400 0.00000000 1.0
Ni Ni7 1 0.50000000 0.88987600 0.00000000 1.0
Ge Ge8 1 0.50000000 0.21639000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.28361000 0.00000000 1.0
Ge Ge10 1 0.50000000 0.05727100 0.50000000 1.0
Ge Ge11 1 0.00000000 0.44272900 0.50000000 1.0
Ge Ge12 1 0.50000000 0.44259100 0.00000000 1.0
Ge Ge13 1 0.00000000 0.05740900 0.00000000 1.0
Ge Ge14 1 0.00000000 0.71639000 0.00000000 1.0
Ge Ge15 1 0.50000000 0.78361000 0.00000000 1.0
Ge Ge16 1 0.00000000 0.55727100 0.50000000 1.0
Ge Ge17 1 0.50000000 0.94272900 0.50000000 1.0
Ge Ge18 1 0.00000000 0.94259100 0.00000000 1.0
Ge Ge19 1 0.50000000 0.55740900 0.00000000 1.0
| [
[
2.043554,
3.339799816933814,
6.606496119050065
],
[
2.0435539999999994,
0.6791745093468168,
3.568141569896161
],
[
4.087108,
2.4520726918476434,
1.9426932021963463
],
[
4.087108,
1.566901634432987,
8.23194448674988
],
[
4.087108000000001,
2.8... | [
[
4.087108,
0,
2.50263186498477e-16
],
[
6.463003642560781e-16,
4.01897432628063,
-0.7649878410537756
],
[
0,
0,
10.93962553
]
] | [
65,
65,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.580407 | 0 | 0 | 65 | 65 | [
"Ge",
"Ni",
"Tb"
] |
mp-1095657 | mp-1095657 | TbSb2 | # generated using pymatgen
data_TbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35313264
_cell_length_b 4.35313264
_cell_length_c 17.76695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.07196107
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb2
_chemical_formula_sum 'Tb4 Sb8'
_cell_volume 336.67929644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.35961400 0.35961400 0.88949600 1
Tb Tb1 1 0.64038600 0.64038600 0.11050400 1
Tb Tb2 1 0.14038600 0.14038600 0.38949600 1
Tb Tb3 1 0.85961400 0.85961400 0.61050400 1
Sb Sb4 1 0.36285100 0.36285100 0.56512300 1
Sb Sb5 1 0.63714900 0.63714900 0.43487700 1
Sb Sb6 1 0.13714900 0.13714900 0.06512300 1
Sb Sb7 1 0.86285100 0.86285100 0.93487700 1
Sb Sb8 1 0.37504500 0.87504500 0.75000000 1
Sb Sb9 1 0.12495500 0.62495500 0.25000000 1
Sb Sb10 1 0.62495500 0.12495500 0.25000000 1
Sb Sb11 1 0.87504500 0.37504500 0.75000000 1
| # generated using pymatgen
data_TbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15239200
_cell_length_b 6.16012400
_cell_length_c 17.76695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb2
_chemical_formula_sum 'Tb8 Sb16'
_cell_volume 673.35859384
_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
Tb Tb0 1 0.35961400 0.00000000 0.88949600 1.0
Tb Tb1 1 0.64038600 0.00000000 0.11050400 1.0
Tb Tb2 1 0.14038600 0.00000000 0.38949600 1.0
Tb Tb3 1 0.85961400 0.00000000 0.61050400 1.0
Tb Tb4 1 0.85961400 0.50000000 0.88949600 1.0
Tb Tb5 1 0.14038600 0.50000000 0.11050400 1.0
Tb Tb6 1 0.64038600 0.50000000 0.38949600 1.0
Tb Tb7 1 0.35961400 0.50000000 0.61050400 1.0
Sb Sb8 1 0.36285100 0.00000000 0.56512300 1.0
Sb Sb9 1 0.63714900 0.00000000 0.43487700 1.0
Sb Sb10 1 0.13714900 0.00000000 0.06512300 1.0
Sb Sb11 1 0.86285100 0.00000000 0.93487700 1.0
Sb Sb12 1 0.62504500 0.75000000 0.75000000 1.0
Sb Sb13 1 0.37495500 0.75000000 0.25000000 1.0
Sb Sb14 1 0.37495500 0.25000000 0.25000000 1.0
Sb Sb15 1 0.62504500 0.25000000 0.75000000 1.0
Sb Sb16 1 0.86285100 0.50000000 0.56512300 1.0
Sb Sb17 1 0.13714900 0.50000000 0.43487700 1.0
Sb Sb18 1 0.63714900 0.50000000 0.06512300 1.0
Sb Sb19 1 0.36285100 0.50000000 0.93487700 1.0
Sb Sb20 1 0.12504500 0.25000000 0.75000000 1.0
Sb Sb21 1 0.87495500 0.25000000 0.25000000 1.0
Sb Sb22 1 0.87495500 0.75000000 0.25000000 1.0
Sb Sb23 1 0.12504500 0.75000000 0.75000000 1.0
| [
[
2.7896513339007587,
1.5654462065096313,
15.803633625688
],
[
1.5689486547055769,
2.7876830001108877,
1.9633193743120005
],
[
3.742781300402409,
0.6111183968006282,
6.920157125688001
],
[
0.6158186882039266,
3.7420108098198903,
10.846795874312
],
[
... | [
[
4.35313264,
0,
2.6655249769199337e-16
],
[
0.00546734860633561,
4.353129206620519,
2.6655249769199337e-16
],
[
0,
0,
17.766953
]
] | [
65,
65,
65,
65,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.868532 | 0 | 0.019179 | 64 | 64 | [
"Sb",
"Tb"
] |
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