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-1113321 | mp-1113321 | Rb2InHgCl6 | # generated using pymatgen
data_Rb2InHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64806695
_cell_length_b 7.64806695
_cell_length_c 7.64806695
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InHgCl6
_chemical_formula_sum 'Rb2 In1 Hg1 Cl6'
_cell_volume 316.32975462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.76161600 0.23838400 0.23838400 1
Cl Cl5 1 0.23838400 0.23838400 0.76161600 1
Cl Cl6 1 0.23838400 0.76161600 0.76161600 1
Cl Cl7 1 0.23838400 0.76161600 0.23838400 1
Cl Cl8 1 0.76161600 0.23838400 0.76161600 1
Cl Cl9 1 0.76161600 0.76161600 0.23838400 1
| # generated using pymatgen
data_Rb2InHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81600001
_cell_length_b 10.81600001
_cell_length_c 10.81600001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InHgCl6
_chemical_formula_sum 'Rb8 In4 Hg4 Cl24'
_cell_volume 1265.31902082
_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 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23838400 0.00000000 1.0
Cl Cl17 1 0.73838400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76161600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73838400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26161600 1.0
Cl Cl21 1 0.76161600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73838400 0.50000000 1.0
Cl Cl23 1 0.73838400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26161600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23838400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76161600 1.0
Cl Cl27 1 0.76161600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23838400 0.50000000 1.0
Cl Cl29 1 0.23838400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76161600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23838400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76161600 1.0
Cl Cl33 1 0.26161600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73838400 0.00000000 1.0
Cl Cl35 1 0.23838400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26161600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73838400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26161600 1.0
Cl Cl39 1 0.26161600 0.50000000 0.00000000 1.0
| [
[
2.2078067561813897,
1.5611551288453347,
3.8240334750000002
],
[
6.623420268544169,
4.683465386536006,
11.472100425
],
[
0,
0,
0
],
[
4.41561351236278,
3.1223102576906716,
7.6480669500000005
],
[
3.260418367712478,
4.756002898442676,
5.647... | [
[
6.62342026854417,
0,
3.824033475000001
],
[
2.2078067561813888,
6.244620515381341,
3.8240334750000007
],
[
0,
0,
7.64806695
]
] | [
37,
37,
49,
80,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.659072 | 0 | 0.022442 | 225 | 225 | [
"Cl",
"Hg",
"In",
"Rb"
] |
mp-1183308 | mp-1183308 | BaMg | # generated using pymatgen
data_BaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38482400
_cell_length_b 6.18500900
_cell_length_c 6.19698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg
_chemical_formula_sum 'Ba2 Mg2'
_cell_volume 168.06329615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.24360300 0.25000000 1
Ba Ba1 1 0.00000000 0.75639700 0.75000000 1
Mg Mg2 1 0.50000000 0.25812000 0.75000000 1
Mg Mg3 1 0.50000000 0.74188000 0.25000000 1
| # generated using pymatgen
data_BaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38482400
_cell_length_b 6.18500900
_cell_length_c 6.19698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg
_chemical_formula_sum 'Ba2 Mg2'
_cell_volume 168.06329615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.24360300 0.25000000 1.0
Ba Ba1 1 0.00000000 0.75639700 0.75000000 1.0
Mg Mg2 1 0.50000000 0.25812000 0.75000000 1.0
Mg Mg3 1 0.50000000 0.74188000 0.25000000 1.0
| [
[
-9.22579551277106e-17,
1.5066867474269998,
1.549246
],
[
-2.8646461859966794e-16,
4.6783222525729995,
4.647738
],
[
2.192412,
1.5964745230800002,
4.647738
],
[
2.1924119999999996,
4.58853447692,
1.5492460000000003
]
] | [
[
4.384824,
0,
2.684930338212247e-16
],
[
-3.7872257372737857e-16,
6.185009,
3.7872257372737857e-16
],
[
0,
0,
6.196984
]
] | [
56,
56,
12,
12
] | [
1,
1,
1
] | -0.055348 | 0 | 0 | 51 | 51 | [
"Ba",
"Mg"
] |
mp-5229 | mp-5229 | SrTiO3 | # generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94513000
_cell_length_b 3.94513000
_cell_length_c 3.94513000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiO3
_chemical_formula_sum 'Sr1 Ti1 O3'
_cell_volume 61.40220340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94513000
_cell_length_b 3.94513000
_cell_length_c 3.94513000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiO3
_chemical_formula_sum 'Sr1 Ti1 O3'
_cell_volume 61.40220340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9725649999999997,
1.972565,
1.9725650000000001
],
[
1.972565,
0,
1.9725650000000001
],
[
1.9725649999999997,
1.972565,
2.415695413360099e-16
],
[
-1.2078477066800494e-16,
1.972565,
1.9725650000000001
]
] | [
[
3.94513,
0,
2.415695413360099e-16
],
[
-2.415695413360099e-16,
3.94513,
2.415695413360099e-16
],
[
0,
0,
3.94513
]
] | [
38,
22,
8,
8,
8
] | [
1,
1,
1
] | -3.551357 | 1.8274 | 0.000892 | 221 | 221 | [
"Sr",
"Ti",
"O"
] |
mp-20146 | mp-20146 | Zr2Ni2Sn | # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13211400
_cell_length_b 7.13211400
_cell_length_c 3.43447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ni2Sn
_chemical_formula_sum 'Zr4 Ni4 Sn2'
_cell_volume 174.70161192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83060700 0.66939300 0.50000000 1
Zr Zr1 1 0.33060700 0.83060700 0.50000000 1
Zr Zr2 1 0.66939300 0.16939300 0.50000000 1
Zr Zr3 1 0.16939300 0.33060700 0.50000000 1
Ni Ni4 1 0.12469200 0.62469200 0.00000000 1
Ni Ni5 1 0.62469200 0.87530800 0.00000000 1
Ni Ni6 1 0.87530800 0.37530800 0.00000000 1
Ni Ni7 1 0.37530800 0.12469200 0.00000000 1
Sn Sn8 1 0.50000000 0.50000000 0.00000000 1
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13211400
_cell_length_b 7.13211400
_cell_length_c 3.43447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ni2Sn
_chemical_formula_sum 'Zr4 Ni4 Sn2'
_cell_volume 174.70161192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66939300 0.83060700 0.50000000 1.0
Zr Zr1 1 0.83060700 0.33060700 0.50000000 1.0
Zr Zr2 1 0.16939300 0.66939300 0.50000000 1.0
Zr Zr3 1 0.33060700 0.16939300 0.50000000 1.0
Ni Ni4 1 0.62469200 0.12469200 0.00000000 1.0
Ni Ni5 1 0.87530800 0.62469200 0.00000000 1.0
Ni Ni6 1 0.37530800 0.87530800 0.00000000 1.0
Ni Ni7 1 0.12469200 0.37530800 0.00000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.7172374999999995,
5.9239838131979985,
4.774187186802
],
[
1.7172374999999995,
2.3579268131979996,
5.923983813197999
],
[
1.7172374999999998,
4.774187186802,
1.208130186802
],
[
1.7172375,
1.2081301868019996,
2.3579268131979996
],
[
-5.445499509... | [
[
3.434475,
0,
2.1030094077508028e-16
],
[
-4.3671602906270126e-16,
7.132114,
4.3671602906270126e-16
],
[
0,
0,
7.132114
]
] | [
40,
40,
40,
40,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.568963 | 0 | 0.023851 | 127 | 127 | [
"Zr",
"Ni",
"Sn"
] |
mp-1216840 | mp-1216840 | U5PS4 | # generated using pymatgen
data_U5PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.01896734
_cell_length_b 16.01896734
_cell_length_c 16.01896661
_cell_angle_alpha 13.89680709
_cell_angle_beta 13.89680709
_cell_angle_gamma 13.89680537
_symmetry_Int_Tables_number 1
_chemical_formula_structural U5PS4
_chemical_formula_sum 'U5 P1 S4'
_cell_volume 206.35245463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.60000000 0.60000000 0.60000000 1
U U1 1 0.40000000 0.40000000 0.40000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.20012200 0.20012200 0.20012200 1
U U4 1 0.79987800 0.79987800 0.79987800 1
P P5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.09967400 0.09967400 0.09967400 1
S S7 1 0.69996000 0.69996000 0.69996000 1
S S8 1 0.30004000 0.30004000 0.30004000 1
S S9 1 0.90032600 0.90032600 0.90032600 1
| # generated using pymatgen
data_U5PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87580419
_cell_length_b 3.87580419
_cell_length_c 47.58571409
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U5PS4
_chemical_formula_sum 'U15 P3 S12'
_cell_volume 619.05734311
_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
U U0 1 0.66666667 0.33333333 0.93333333 1.0
U U1 1 0.66666667 0.33333333 0.73333333 1.0
U U2 1 0.00000000 0.00000000 0.00000000 1.0
U U3 1 0.33333333 0.66666667 0.86678867 1.0
U U4 1 0.00000000 0.00000000 0.79987800 1.0
U U5 1 0.33333333 0.66666667 0.26666667 1.0
U U6 1 0.33333333 0.66666667 0.06666667 1.0
U U7 1 0.66666667 0.33333333 0.33333333 1.0
U U8 1 0.00000000 0.00000000 0.20012200 1.0
U U9 1 0.66666667 0.33333333 0.13321133 1.0
U U10 1 0.00000000 0.00000000 0.60000000 1.0
U U11 1 0.00000000 0.00000000 0.40000000 1.0
U U12 1 0.33333333 0.66666667 0.66666667 1.0
U U13 1 0.66666667 0.33333333 0.53345533 1.0
U U14 1 0.33333333 0.66666667 0.46654467 1.0
P P15 1 0.66666667 0.33333333 0.83333333 1.0
P P16 1 0.33333333 0.66666667 0.16666667 1.0
P P17 1 1.00000000 1.00000000 0.50000000 1.0
S S18 1 0.33333333 0.66666667 0.76634067 1.0
S S19 1 0.00000000 0.00000000 0.69996000 1.0
S S20 1 0.33333333 0.66666667 0.96670667 1.0
S S21 1 0.00000000 0.00000000 0.90032600 1.0
S S22 1 0.00000000 0.00000000 0.09967400 1.0
S S23 1 0.66666667 0.33333333 0.03329333 1.0
S S24 1 0.00000000 0.00000000 0.30004000 1.0
S S25 1 0.66666667 0.33333333 0.23365933 1.0
S S26 1 0.66666667 0.33333333 0.43300733 1.0
S S27 1 0.33333333 0.66666667 0.36662667 1.0
S S28 1 0.66666667 0.33333333 0.63337333 1.0
S S29 1 0.33333333 0.66666667 0.56699267 1.0
| [
[
3.4454623414700922,
2.0089354476461345,
3.7664452074574046
],
[
2.296974894313395,
1.3392902984307564,
13.190274544971597
],
[
0,
0,
0
],
[
1.149188024499463,
0.6700536327563995,
6.5893887365899175
],
[
4.593249211284024,
2.678172113320491,
... | [
[
3.8473386159331846,
0,
0.46887657121450144
],
[
1.8950986198503026,
3.3482257460768907,
0.46887657121450144
],
[
0,
0,
16.01896661
]
] | [
92,
92,
92,
92,
92,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.501821 | 0 | 0 | 166 | 166 | [
"P",
"S",
"U"
] |
mp-1105587 | mp-1105587 | Ce3Bi4Au3 | # generated using pymatgen
data_Ce3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95451042
_cell_length_b 8.95451042
_cell_length_c 8.95451042
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Bi4Au3
_chemical_formula_sum 'Ce6 Bi8 Au6'
_cell_volume 552.71804987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.87500000 0.25000000 0.12500000 1
Ce Ce1 1 0.62500000 0.75000000 0.37500000 1
Ce Ce2 1 0.25000000 0.12500000 0.87500000 1
Ce Ce3 1 0.75000000 0.37500000 0.62500000 1
Ce Ce4 1 0.12500000 0.87500000 0.25000000 1
Ce Ce5 1 0.37500000 0.62500000 0.75000000 1
Bi Bi6 1 0.68051100 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.68051100 1
Bi Bi8 1 0.00000000 0.68051100 0.50000000 1
Bi Bi9 1 0.81948900 0.81948900 0.81948900 1
Bi Bi10 1 0.50000000 0.00000000 0.18051100 1
Bi Bi11 1 0.18051100 0.50000000 0.00000000 1
Bi Bi12 1 0.00000000 0.18051100 0.50000000 1
Bi Bi13 1 0.31948900 0.31948900 0.31948900 1
Au Au14 1 0.37500000 0.25000000 0.62500000 1
Au Au15 1 0.12500000 0.75000000 0.87500000 1
Au Au16 1 0.25000000 0.62500000 0.37500000 1
Au Au17 1 0.75000000 0.87500000 0.12500000 1
Au Au18 1 0.62500000 0.37500000 0.25000000 1
Au Au19 1 0.87500000 0.12500000 0.75000000 1
| # generated using pymatgen
data_Ce3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33977800
_cell_length_b 10.33977800
_cell_length_c 10.33977800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Bi4Au3
_chemical_formula_sum 'Ce12 Bi16 Au12'
_cell_volume 1105.43610085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.37500000 0.50000000 0.75000000 1.0
Ce Ce1 1 0.12500000 0.50000000 0.25000000 1.0
Ce Ce2 1 0.50000000 0.75000000 0.37500000 1.0
Ce Ce3 1 0.50000000 0.25000000 0.12500000 1.0
Ce Ce4 1 0.75000000 0.37500000 0.50000000 1.0
Ce Ce5 1 0.25000000 0.12500000 0.50000000 1.0
Ce Ce6 1 0.87500000 0.00000000 0.25000000 1.0
Ce Ce7 1 0.62500000 0.00000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.25000000 0.87500000 1.0
Ce Ce9 1 0.00000000 0.75000000 0.62500000 1.0
Ce Ce10 1 0.25000000 0.87500000 0.00000000 1.0
Ce Ce11 1 0.75000000 0.62500000 0.00000000 1.0
Bi Bi12 1 0.09025550 0.59025550 0.90974450 1.0
Bi Bi13 1 0.59025550 0.90974450 0.09025550 1.0
Bi Bi14 1 0.90974450 0.09025550 0.59025550 1.0
Bi Bi15 1 0.40974450 0.40974450 0.40974450 1.0
Bi Bi16 1 0.34025550 0.15974450 0.84025550 1.0
Bi Bi17 1 0.84025550 0.34025550 0.15974450 1.0
Bi Bi18 1 0.15974450 0.84025550 0.34025550 1.0
Bi Bi19 1 0.15974450 0.15974450 0.15974450 1.0
Bi Bi20 1 0.59025550 0.09025550 0.40974450 1.0
Bi Bi21 1 0.09025550 0.40974450 0.59025550 1.0
Bi Bi22 1 0.40974450 0.59025550 0.09025550 1.0
Bi Bi23 1 0.90974450 0.90974450 0.90974450 1.0
Bi Bi24 1 0.84025550 0.65974450 0.34025550 1.0
Bi Bi25 1 0.34025550 0.84025550 0.65974450 1.0
Bi Bi26 1 0.65974450 0.34025550 0.84025550 1.0
Bi Bi27 1 0.65974450 0.65974450 0.65974450 1.0
Au Au28 1 0.37500000 0.00000000 0.25000000 1.0
Au Au29 1 0.12500000 0.00000000 0.75000000 1.0
Au Au30 1 0.00000000 0.25000000 0.37500000 1.0
Au Au31 1 0.00000000 0.75000000 0.12500000 1.0
Au Au32 1 0.25000000 0.37500000 0.00000000 1.0
Au Au33 1 0.75000000 0.12500000 0.00000000 1.0
Au Au34 1 0.87500000 0.50000000 0.75000000 1.0
Au Au35 1 0.62500000 0.50000000 0.25000000 1.0
Au Au36 1 0.50000000 0.75000000 0.87500000 1.0
Au Au37 1 0.50000000 0.25000000 0.62500000 1.0
Au Au38 1 0.75000000 0.87500000 0.50000000 1.0
Au Au39 1 0.25000000 0.62500000 0.50000000 1.0
| [
[
6.859444628200452,
0.913915892701137,
3.7310460072580836
],
[
3.693547107492552,
2.741747678103411,
-0.7462092022456472
],
[
4.195314435543105e-16,
1.8278317854022745,
2.2386276050000005
],
[
-4.911553259150423e-17,
5.483495356206823,
-2.238627605
],
... | [
[
8.442393388554404,
0,
-2.984836807990051
],
[
-4.221196694277202,
7.311327141609095,
-2.984836806004975
],
[
0,
0,
8.95451042
]
] | [
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.662123 | 0 | 0 | 220 | 220 | [
"Au",
"Bi",
"Ce"
] |
mp-1211055 | mp-1211055 | LiPt3O4 | # generated using pymatgen
data_LiPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73360400
_cell_length_b 5.73360400
_cell_length_c 5.73360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt3O4
_chemical_formula_sum 'Li2 Pt6 O8'
_cell_volume 188.48772964
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.00000000 0.50000000 1
Pt Pt3 1 0.75000000 0.00000000 0.50000000 1
Pt Pt4 1 0.50000000 0.25000000 0.00000000 1
Pt Pt5 1 0.50000000 0.75000000 0.00000000 1
Pt Pt6 1 0.00000000 0.50000000 0.25000000 1
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1
O O8 1 0.25000000 0.25000000 0.25000000 1
O O9 1 0.75000000 0.75000000 0.75000000 1
O O10 1 0.75000000 0.75000000 0.25000000 1
O O11 1 0.75000000 0.25000000 0.75000000 1
O O12 1 0.25000000 0.25000000 0.75000000 1
O O13 1 0.25000000 0.75000000 0.25000000 1
O O14 1 0.25000000 0.75000000 0.75000000 1
O O15 1 0.75000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LiPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73360400
_cell_length_b 5.73360400
_cell_length_c 5.73360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt3O4
_chemical_formula_sum 'Li2 Pt6 O8'
_cell_volume 188.48772964
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.25000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.75000000 0.00000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.75000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.75000000 0.75000000 0.75000000 1.0
O O10 1 0.75000000 0.75000000 0.25000000 1.0
O O11 1 0.75000000 0.25000000 0.75000000 1.0
O O12 1 0.25000000 0.25000000 0.75000000 1.0
O O13 1 0.25000000 0.75000000 0.25000000 1.0
O O14 1 0.25000000 0.75000000 0.75000000 1.0
O O15 1 0.75000000 0.25000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.866802,
2.866802,
2.8668020000000003
],
[
1.433401,
0,
2.866802
],
[
4.300203,
0,
2.8668020000000003
],
[
2.866802,
1.433401,
2.633114919816923e-16
],
[
2.8668019999999994,
4.300203,
4.388524866361538e-16
... | [
[
5.733604,
0,
3.5108198930892305e-16
],
[
-3.5108198930892305e-16,
5.733604,
3.5108198930892305e-16
],
[
0,
0,
5.733604
]
] | [
3,
3,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.085771 | 0 | 0.000292 | 223 | 223 | [
"Li",
"O",
"Pt"
] |
mp-548598 | mp-548598 | U(BiO3)2 | # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89662144
_cell_length_b 3.89662144
_cell_length_c 9.76011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999058
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO3)2
_chemical_formula_sum 'U1 Bi2 O6'
_cell_volume 128.34005421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666700 0.33333300 0.34274100 1
Bi Bi2 1 0.33333300 0.66666700 0.65725900 1
O O3 1 0.66666700 0.33333300 0.58069000 1
O O4 1 0.33333300 0.66666700 0.41931000 1
O O5 1 0.66666700 0.33333300 0.95538300 1
O O6 1 0.33333300 0.66666700 0.04461700 1
O O7 1 0.00000000 0.00000000 0.20970800 1
O O8 1 0.00000000 0.00000000 0.79029200 1
| # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89662144
_cell_length_b 3.89662144
_cell_length_c 9.76011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO3)2
_chemical_formula_sum 'U1 Bi2 O6'
_cell_volume 128.34004170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.34274100 1.0
Bi Bi2 1 0.33333333 0.66666667 0.65725900 1.0
O O3 1 0.66666667 0.33333333 0.58069000 1.0
O O4 1 0.33333333 0.66666667 0.41931000 1.0
O O5 1 0.66666667 0.33333333 0.95538300 1.0
O O6 1 0.33333333 0.66666667 0.04461700 1.0
O O7 1 0.00000000 0.00000000 0.20970800 1.0
O O8 1 0.00000000 0.00000000 0.79029200 1.0
| [
[
0,
0,
0
],
[
1.1025715151853066e-15,
2.2497153305401283,
6.4149260538210005
],
[
1.9483109974068067,
1.1248576652700641,
3.3451929461790004
],
[
1.1025715151853066e-15,
2.2497153305401283,
4.09251549789
],
[
1.9483109974068067,
1.124857665270... | [
[
3.896621994813612,
0,
1.1038231740523592e-15
],
[
-1.948310997406805,
3.374572995810193,
2.3859924869924756e-16
],
[
0,
0,
9.760119
]
] | [
92,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512986 | 1.6779 | 0.039863 | 164 | 164 | [
"Bi",
"O",
"U"
] |
mp-9263 | mp-9263 | KErTe2 | # generated using pymatgen
data_KErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63922472
_cell_length_b 8.63922472
_cell_length_c 8.63922408
_cell_angle_alpha 29.98058165
_cell_angle_beta 29.98058165
_cell_angle_gamma 29.98058485
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErTe2
_chemical_formula_sum 'K1 Er1 Te2'
_cell_volume 142.61610726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.26444700 0.26444700 0.26444700 1
Te Te3 1 0.73555300 0.73555300 0.73555300 1
| # generated using pymatgen
data_KErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46916368
_cell_length_b 4.46916368
_cell_length_c 24.73470298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErTe2
_chemical_formula_sum 'K3 Er3 Te6'
_cell_volume 427.84834194
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 1.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
Er Er4 1 0.66666667 0.33333333 0.33333333 1.0
Er Er5 1 0.33333333 0.66666667 0.66666667 1.0
Te Te6 1 0.00000000 0.00000000 0.26444700 1.0
Te Te7 1 0.66666667 0.33333333 0.06888633 1.0
Te Te8 1 0.66666667 0.33333333 0.59778033 1.0
Te Te9 1 0.33333333 0.66666667 0.40221967 1.0
Te Te10 1 0.33333333 0.66666667 0.93111367 1.0
Te Te11 1 0.00000000 0.00000000 0.73555300 1.0
| [
[
3.1604240511263875,
1.9119393272840992,
5.4755844954748305
],
[
0,
0,
0
],
[
1.6715293180964395,
1.0112132385645964,
2.396760305014626
],
[
4.6493187841563355,
2.8126654160036026,
8.554408685935034
]
] | [
[
4.317076428174568,
0,
1.1559724554748305
],
[
2.003771674078207,
3.823878654568199,
1.1559724554748303
],
[
0,
0,
8.63922408
]
] | [
19,
68,
52,
52
] | [
1,
1,
1
] | -1.585141 | 1.3841 | 0 | 166 | 166 | [
"Er",
"K",
"Te"
] |
mp-6926 | mp-6926 | Ca(PPd)2 | # generated using pymatgen
data_Ca(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70875676
_cell_length_b 5.70875676
_cell_length_c 5.70875676
_cell_angle_alpha 137.13255047
_cell_angle_beta 137.13255047
_cell_angle_gamma 62.23416988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(PPd)2
_chemical_formula_sum 'Ca1 P2 Pd2'
_cell_volume 85.07689335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.61157700 0.61157700 0.00000000 1
P P2 1 0.38842300 0.38842300 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Ca(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17224200
_cell_length_b 4.17224200
_cell_length_c 9.77468201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(PPd)2
_chemical_formula_sum 'Ca2 P4 Pd4'
_cell_volume 170.15378704
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.88842300 1.0
P P3 1 0.00000000 0.00000000 0.61157700 1.0
P P4 1 0.00000000 0.00000000 0.38842300 1.0
P P5 1 0.50000000 0.50000000 0.11157700 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0091270037350375,
2.346801125189619,
-0.5909381993067638
],
[
1.2760308811020926,
1.490493483975897,
3.250413993332236
],
[
2.763136190739182,
0.959323652291379,
1.3297378971272513
],
[
0.5220216940979475,
2.877970956874137,
... | [
[
3.883693439059799,
0,
-1.5246404827582327
],
[
-0.5985355542226695,
3.837294609165516,
-1.5246404832162959
],
[
0,
0,
5.70875676
]
] | [
20,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.848257 | 0 | 0 | 139 | 139 | [
"Ca",
"P",
"Pd"
] |
mp-1186984 | mp-1186984 | ScBr3 | # generated using pymatgen
data_ScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32274800
_cell_length_b 10.32274800
_cell_length_c 3.52049900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBr3
_chemical_formula_sum 'Sc2 Br6'
_cell_volume 324.88189345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.75000000 1
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1
Br Br2 1 0.22022300 0.44044600 0.25000000 1
Br Br3 1 0.55955400 0.77977700 0.25000000 1
Br Br4 1 0.22022300 0.77977700 0.25000000 1
Br Br5 1 0.77977700 0.55955400 0.75000000 1
Br Br6 1 0.44044600 0.22022300 0.75000000 1
Br Br7 1 0.77977700 0.22022300 0.75000000 1
| # generated using pymatgen
data_ScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32274800
_cell_length_b 10.32274800
_cell_length_c 3.52049900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBr3
_chemical_formula_sum 'Sc2 Br6'
_cell_volume 324.88189363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.25000000 1.0
Br Br2 1 0.22022300 0.44044600 0.25000000 1.0
Br Br3 1 0.55955400 0.77977700 0.25000000 1.0
Br Br4 1 0.22022300 0.77977700 0.25000000 1.0
Br Br5 1 0.77977700 0.55955400 0.75000000 1.0
Br Br6 1 0.44044600 0.22022300 0.75000000 1.0
Br Br7 1 0.77977700 0.22022300 0.75000000 1.0
| [
[
0.8801247500000023,
5.959841338378331,
-3.1205644233643546e-9
],
[
2.640374250000001,
2.9799206691891653,
5.16137399843972
],
[
2.6403742500000025,
6.971020798974959,
-1.7514142044440162
],
[
2.640374250000001,
3.937482417185073,
-2.0616585539846023e-9
... | [
[
3.520499,
0,
2.155683915875729e-16
],
[
3.422649299802926e-15,
8.939762007567495,
-5.161374004680845
],
[
0,
0,
10.322748
]
] | [
21,
21,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.068746 | 2.25 | 0 | 194 | 194 | [
"Br",
"Sc"
] |
mp-31514 | mp-31514 | Ba3Nb2CoO9 | # generated using pymatgen
data_Ba3Nb2CoO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86956034
_cell_length_b 5.85428623
_cell_length_c 7.19110699
_cell_angle_alpha 89.90355410
_cell_angle_beta 89.98560996
_cell_angle_gamma 119.99907332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Nb2CoO9
_chemical_formula_sum 'Ba3 Nb2 Co1 O9'
_cell_volume 213.99764820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.33241600 0.66582700 0.66502300 1
Ba Ba2 1 0.66758400 0.33417300 0.33497700 1
Nb Nb3 1 0.33339700 0.66682000 0.17781800 1
Nb Nb4 1 0.66660300 0.33318000 0.82218200 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.17078800 0.82795300 0.32523500 1
O O10 1 0.17064900 0.34192900 0.32622300 1
O O11 1 0.65658000 0.82786900 0.32502800 1
O O12 1 0.82921200 0.17204700 0.67476500 1
O O13 1 0.82935200 0.65807100 0.67377700 1
O O14 1 0.34342000 0.17213100 0.67497200 1
| # generated using pymatgen
data_Ba3Nb2CoO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86192328
_cell_length_b 5.86192328
_cell_length_c 7.19110699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Nb2CoO9
_chemical_formula_sum 'Ba3 Nb2 Co1 O9'
_cell_volume 213.99648654
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.66502300 1.0
Ba Ba2 1 0.66666667 0.33333333 0.33497700 1.0
Nb Nb3 1 0.33333333 0.66666667 0.17781800 1.0
Nb Nb4 1 0.66666667 0.33333333 0.82218200 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.17141750 0.82858250 0.32523500 1.0
O O10 1 0.17141750 0.34283500 0.32523500 1.0
O O11 1 0.65716500 0.82858250 0.32523500 1.0
O O12 1 0.82858250 0.17141750 0.67476500 1.0
O O13 1 0.82858250 0.65716500 0.67476500 1.0
O O14 1 0.34283500 0.17141750 0.67476500 1.0
| [
[
0,
0,
0
],
[
2.922393552528927,
1.6897475760709346,
2.4018040148960833
],
[
5.851457724132386,
3.3934842060061445,
4.768119800831095
],
[
2.925327905311387,
1.6947342264491523,
5.905336064281972
],
[
5.848336528490694,
3.388821188051385,
... | [
[
5.854277935959923,
0,
-0.009854506605305407
],
[
2.91957334070139,
5.083231782077079,
-0.011328667667515183
],
[
0,
0,
7.19110699
]
] | [
56,
56,
56,
41,
41,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.021383 | 0 | 0 | 164 | 164 | [
"Ba",
"Co",
"Nb",
"O"
] |
mp-557122 | mp-557122 | RbAu(SeO4)2 | # generated using pymatgen
data_RbAu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26364265
_cell_length_b 6.26364265
_cell_length_c 7.74295498
_cell_angle_alpha 64.86889947
_cell_angle_beta 64.86889947
_cell_angle_gamma 50.75483333
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAu(SeO4)2
_chemical_formula_sum 'Rb1 Au1 Se2 O8'
_cell_volume 207.65180089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.30352800 0.30352800 0.15424900 1
Se Se3 1 0.69647200 0.69647200 0.84575100 1
O O4 1 0.85031300 0.85031300 0.66717200 1
O O5 1 0.67105800 0.67105800 0.07186500 1
O O6 1 0.14968700 0.14968700 0.33282800 1
O O7 1 0.32894200 0.32894200 0.92813500 1
O O8 1 0.63171100 0.13234600 0.20536300 1
O O9 1 0.36828900 0.86765400 0.79463700 1
O O10 1 0.13234600 0.63171100 0.20536300 1
O O11 1 0.86765400 0.36828900 0.79463700 1
| # generated using pymatgen
data_RbAu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31845600
_cell_length_b 5.36893200
_cell_length_c 7.74295498
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03745008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAu(SeO4)2
_chemical_formula_sum 'Rb2 Au2 Se4 O16'
_cell_volume 415.30360177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.50000000 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.69647200 0.00000000 0.15424900 1.0
Se Se5 1 0.30352800 0.00000000 0.84575100 1.0
Se Se6 1 0.19647200 0.50000000 0.15424900 1.0
Se Se7 1 0.80352800 0.50000000 0.84575100 1.0
O O8 1 0.14968700 0.00000000 0.66717200 1.0
O O9 1 0.82894200 0.50000000 0.07186500 1.0
O O10 1 0.85031300 0.00000000 0.33282800 1.0
O O11 1 0.17105800 0.50000000 0.92813500 1.0
O O12 1 0.61797150 0.75031750 0.20536300 1.0
O O13 1 0.38202850 0.24968250 0.79463700 1.0
O O14 1 0.61797150 0.24968250 0.20536300 1.0
O O15 1 0.38202850 0.75031750 0.79463700 1.0
O O16 1 0.64968700 0.50000000 0.66717200 1.0
O O17 1 0.32894200 0.00000000 0.07186500 1.0
O O18 1 0.35031300 0.50000000 0.33282800 1.0
O O19 1 0.67105800 0.00000000 0.92813500 1.0
O O20 1 0.11797150 0.25031750 0.20536300 1.0
O O21 1 0.88202850 0.74968250 0.79463700 1.0
O O22 1 0.11797150 0.74968250 0.20536300 1.0
O O23 1 0.88202850 0.25031750 0.79463700 1.0
| [
[
3.4855280551582264,
2.7136009485629042,
5.977538474821791
],
[
0,
0,
0
],
[
1.9896958842105545,
1.2954459568344443,
2.333241557589853
],
[
4.981360226105899,
4.131755940291364,
9.621835392053727
],
[
5.502968034650312,
3.43108789376673,
8... | [
[
5.024287723205297,
0,
1.8926076410386508
],
[
1.9467683871111563,
5.4272018971258085,
2.4472007808264684
],
[
0,
0,
7.615268527778462
]
] | [
37,
79,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.164053 | 1.5095 | 0 | 12 | 12 | [
"Au",
"O",
"Rb",
"Se"
] |
mp-5848 | mp-5848 | ErZrSb | # generated using pymatgen
data_ErZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79610796
_cell_length_b 8.79610796
_cell_length_c 8.79610796
_cell_angle_alpha 151.94869653
_cell_angle_beta 151.94869653
_cell_angle_gamma 40.08822727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZrSb
_chemical_formula_sum 'Er2 Zr2 Sb2'
_cell_volume 150.21184009
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67623600 0.67623600 0.00000000 1
Er Er1 1 0.32376400 0.32376400 0.00000000 1
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1
Zr Zr3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.13459100 0.13459100 0.00000000 1
Sb Sb5 1 0.86540900 0.86540900 0.00000000 1
| # generated using pymatgen
data_ErZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26358400
_cell_length_b 4.26358400
_cell_length_c 16.52663801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZrSb
_chemical_formula_sum 'Er4 Zr4 Sb4'
_cell_volume 300.42368078
_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 0.50000000 0.50000000 0.82376400 1.0
Er Er1 1 0.00000000 0.00000000 0.67623600 1.0
Er Er2 1 0.00000000 0.00000000 0.32376400 1.0
Er Er3 1 0.50000000 0.50000000 0.17623600 1.0
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86540900 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63459100 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36540900 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13459100 1.0
| [
[
2.6226808976152536,
2.791781887302883,
1.7028638494810122
],
[
1.2556705915324016,
1.3366316950897772,
5.026631396324376
],
[
1.8101139227681107,
4.12841358239266,
7.246148424201754
],
[
-0.1290618218057171,
2.06420679119633,
8.27945478129906
],
[
... | [
[
4.13647513275909,
0,
-1.0333063567927303
],
[
-0.2581236436114342,
4.12841358239266,
-1.033306357401881
],
[
0,
0,
8.79610796
]
] | [
68,
68,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.838978 | 0 | 0 | 139 | 139 | [
"Er",
"Zr",
"Sb"
] |
mp-34212 | mp-34212 | SrRuO3 | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61581104
_cell_length_b 5.61581104
_cell_length_c 5.61581104
_cell_angle_alpha 120.34131910
_cell_angle_beta 118.86533362
_cell_angle_gamma 90.69313910
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRuO3
_chemical_formula_sum 'Sr2 Ru2 O6'
_cell_volume 125.94920692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24496500 0.25000000 0.99496500 1
Sr Sr1 1 0.75503500 0.75000000 0.00503500 1
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.78963400 0.78963400 0.50000000 1
O O5 1 0.67815100 0.25000000 0.42815100 1
O O6 1 0.21036600 0.71036600 0.00000000 1
O O7 1 0.78963400 0.28963400 0.00000000 1
O O8 1 0.32184900 0.75000000 0.57184900 1
O O9 1 0.21036600 0.21036600 0.50000000 1
| # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58681400
_cell_length_b 5.71184800
_cell_length_c 7.89377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRuO3
_chemical_formula_sum 'Sr4 Ru4 O12'
_cell_volume 251.89841357
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.49496500 0.75000000 1.0
Sr Sr1 1 0.50000000 0.50503500 0.25000000 1.0
Sr Sr2 1 0.00000000 0.99496500 0.25000000 1.0
Sr Sr3 1 0.00000000 0.00503500 0.75000000 1.0
Ru Ru4 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.25000000 0.75000000 0.03963400 1.0
O O9 1 0.00000000 0.42815100 0.25000000 1.0
O O10 1 0.25000000 0.25000000 0.96036600 1.0
O O11 1 0.75000000 0.75000000 0.03963400 1.0
O O12 1 0.00000000 0.57184900 0.75000000 1.0
O O13 1 0.75000000 0.25000000 0.96036600 1.0
O O14 1 0.75000000 0.25000000 0.53963400 1.0
O O15 1 0.50000000 0.92815100 0.75000000 1.0
O O16 1 0.75000000 0.75000000 0.46036600 1.0
O O17 1 0.25000000 0.25000000 0.53963400 1.0
O O18 1 0.50000000 0.07184900 0.25000000 1.0
O O19 1 0.25000000 0.75000000 0.46036600 1.0
| [
[
2.452431729931924,
3.4473048787536946,
6.954515142294246
],
[
4.059739790775832,
1.1801673900826877,
4.151326627793874
],
[
0.8327748929267573,
2.3137361344181904,
4.163429214793122
],
[
4.088860653280635,
4.627472268836382,
4.100539059910414
],
[
... | [
[
4.846621734854241,
0,
2.778983340501876
],
[
1.6655497858535149,
4.627472268836382,
2.7110473896594756
],
[
0,
0,
5.6158110399267684
]
] | [
38,
38,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.186271 | 0 | 0.00493 | 74 | 74 | [
"O",
"Ru",
"Sr"
] |
mp-2542 | mp-2542 | BeO | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70971026
_cell_length_b 2.70971026
_cell_length_c 4.40203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000641
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO
_chemical_formula_sum 'Be2 O2'
_cell_volume 27.99172794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.33333300 0.66666700 0.50004200 1
Be Be1 1 0.66666700 0.33333300 0.00004200 1
O O2 1 0.33333300 0.66666700 0.12225800 1
O O3 1 0.66666700 0.33333300 0.62225800 1
| # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70971026
_cell_length_b 2.70971026
_cell_length_c 4.40203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO
_chemical_formula_sum 'Be2 O2'
_cell_volume 27.99172970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.33333333 0.66666667 0.50004200 1.0
Be Be1 1 0.66666667 0.33333333 0.00004200 1.0
O O2 1 0.33333333 0.66666667 0.12225800 1.0
O O3 1 0.66666667 0.33333333 0.62225800 1.0
| [
[
1.3548549987319916,
0.7822259992809838,
2.2008321145720005
],
[
-2.387516115431895e-17,
1.5644519985619676,
4.401849114572
],
[
1.3548549987319916,
0.7822259992809838,
3.8638501272280004
],
[
-2.387516115431895e-17,
1.5644519985619676,
1.6628331272280004... | [
[
2.709709997463983,
0,
7.675983695988902e-16
],
[
-1.3548549987319918,
2.3466779978429515,
1.659218998262871e-16
],
[
0,
0,
4.402034
]
] | [
4,
4,
8,
8
] | [
1,
1,
1
] | -3.102856 | 7.4631 | 0 | 186 | 186 | [
"Be",
"O"
] |
mp-1225533 | mp-1225533 | Er2GaCu | # generated using pymatgen
data_Er2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49437500
_cell_length_b 3.49437500
_cell_length_c 7.03493000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2GaCu
_chemical_formula_sum 'Er2 Ga1 Cu1'
_cell_volume 85.90111472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75790700 1
Er Er1 1 0.00000000 0.00000000 0.24209300 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Er2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49437500
_cell_length_b 3.49437500
_cell_length_c 7.03493000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2GaCu
_chemical_formula_sum 'Er2 Ga1 Cu1'
_cell_volume 85.90111472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75790700 1.0
Er Er1 1 0.00000000 0.00000000 0.24209300 1.0
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
5.33182269151
],
[
0,
0,
1.7031073084900001
],
[
1.7471875,
1.7471875,
3.517465
],
[
1.7471875,
1.7471875,
2.139687579385266e-16
]
] | [
[
3.494375,
0,
2.139687579385266e-16
],
[
-2.139687579385266e-16,
3.494375,
2.139687579385266e-16
],
[
0,
0,
7.03493
]
] | [
68,
68,
31,
29
] | [
1,
1,
1
] | -0.424336 | 0 | 0.025712 | 123 | 123 | [
"Cu",
"Er",
"Ga"
] |
mp-1216620 | mp-1216620 | U2Si3Rh | # generated using pymatgen
data_U2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72093400
_cell_length_b 4.17896100
_cell_length_c 7.10234300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Rh
_chemical_formula_sum 'U2 Si3 Rh1'
_cell_volume 110.43886310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.99970400 1
U U1 1 0.00000000 0.00000000 0.50040500 1
Si Si2 1 0.50000000 0.00000000 0.83155200 1
Si Si3 1 0.50000000 0.00000000 0.15973200 1
Si Si4 1 0.50000000 0.50000000 0.67384400 1
Rh Rh5 1 0.50000000 0.50000000 0.33476200 1
| # generated using pymatgen
data_U2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72093400
_cell_length_b 4.17896100
_cell_length_c 7.10234300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Rh
_chemical_formula_sum 'U2 Si3 Rh1'
_cell_volume 110.43886310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.99970400 1.0
U U1 1 0.00000000 0.00000000 0.50040500 1.0
Si Si2 1 0.50000000 0.00000000 0.83155200 1.0
Si Si3 1 0.50000000 0.00000000 0.15973200 1.0
Si Si4 1 0.50000000 0.50000000 0.67384400 1.0
Rh Rh5 1 0.50000000 0.50000000 0.33476200 1.0
| [
[
-1.2794378031029057e-16,
2.0894805,
7.100240706472
],
[
0,
0,
3.554047948915
],
[
1.860467,
0,
5.905967526336
],
[
1.860467,
0,
1.1344714520760002
],
[
1.8604669999999999,
2.0894805,
4.7858712164920005
],
[
1.8604669999999999,
... | [
[
3.720934,
0,
2.2784149564692787e-16
],
[
-2.5588756062058114e-16,
4.178961,
2.5588756062058114e-16
],
[
0,
0,
7.102343
]
] | [
92,
92,
14,
14,
14,
45
] | [
1,
1,
1
] | -0.467233 | 0 | 0.037791 | 25 | 25 | [
"Rh",
"Si",
"U"
] |
mp-30151 | mp-30151 | CuAuSe4 | # generated using pymatgen
data_CuAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53639200
_cell_length_b 4.45460000
_cell_length_c 8.21256958
_cell_angle_alpha 86.54098197
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAuSe4
_chemical_formula_sum 'Cu2 Au2 Se8'
_cell_volume 275.20691349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.97023900 0.65914000 1
Cu Cu1 1 0.75000000 0.02976100 0.34086000 1
Au Au2 1 0.50000000 0.50000000 0.00000000 1
Au Au3 1 0.00000000 0.50000000 0.00000000 1
Se Se4 1 0.00276300 0.59606100 0.69362700 1
Se Se5 1 0.50276300 0.40393900 0.30637300 1
Se Se6 1 0.99723700 0.40393900 0.30637300 1
Se Se7 1 0.49723700 0.59606100 0.69362700 1
Se Se8 1 0.75000000 0.92971900 0.63334600 1
Se Se9 1 0.25000000 0.07028100 0.36665400 1
Se Se10 1 0.75000000 0.85252300 0.06694000 1
Se Se11 1 0.25000000 0.14747700 0.93306000 1
| # generated using pymatgen
data_CuAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45460000
_cell_length_b 7.53639200
_cell_length_c 8.21256958
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.45901803
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAuSe4
_chemical_formula_sum 'Cu2 Au2 Se8'
_cell_volume 275.20691339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97023900 0.75000000 0.34086000 1.0
Cu Cu1 1 0.02976100 0.25000000 0.65914000 1.0
Au Au2 1 0.50000000 0.50000000 0.00000000 1.0
Au Au3 1 0.50000000 0.00000000 0.00000000 1.0
Se Se4 1 0.59606100 0.99723700 0.30637300 1.0
Se Se5 1 0.40393900 0.49723700 0.69362700 1.0
Se Se6 1 0.40393900 0.00276300 0.69362700 1.0
Se Se7 1 0.59606100 0.50276300 0.30637300 1.0
Se Se8 1 0.92971900 0.25000000 0.36665400 1.0
Se Se9 1 0.07028100 0.75000000 0.63334600 1.0
Se Se10 1 0.85252300 0.25000000 0.93306000 1.0
Se Se11 1 0.14747700 0.75000000 0.06694000 1.0
| [
[
4.314152821433307,
1.884098,
2.5385687707211217
],
[
0.13233182970245097,
5.652294,
5.405234354500543
],
[
2.223242325567879,
3.768196,
8.078186352610832
],
[
2.223242325567879,
7.536392,
8.078186352610832
],
[
2.6503760876406313,
0.020823051... | [
[
4.4464846511357585,
0,
-0.2687664547783369
],
[
-4.61470916995986e-16,
7.536392,
4.61470916995986e-16
],
[
0,
0,
8.21256958
]
] | [
29,
29,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.393257 | 0 | 0 | 11 | 11 | [
"Cu",
"Au",
"Se"
] |
mp-3515 | mp-3515 | Y(CoB)2 | # generated using pymatgen
data_Y(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34698802
_cell_length_b 5.34698802
_cell_length_c 5.34698802
_cell_angle_alpha 141.20321710
_cell_angle_beta 141.20321710
_cell_angle_gamma 56.03086013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CoB)2
_chemical_formula_sum 'Y1 Co2 B2'
_cell_volume 59.55095322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.65228000 0.65228000 0.00000000 1
B B4 1 0.34772000 0.34772000 0.00000000 1
| # generated using pymatgen
data_Y(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55184000
_cell_length_b 3.55184000
_cell_length_c 9.44086801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CoB)2
_chemical_formula_sum 'Y2 Co4 B4'
_cell_volume 119.10190670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.50000000 0.50000000 0.84772000 1.0
B B7 1 0.00000000 0.00000000 0.65228000 1.0
B B8 1 0.00000000 0.00000000 0.34772000 1.0
B B9 1 0.50000000 0.50000000 0.15228000 1.0
| [
[
0,
0,
0
],
[
2.4088075913395293,
0.8310891329811165,
1.493804869367652
],
[
0.5260045974408776,
2.4932673989433494,
1.4938048694136081
],
[
1.9143192944976841,
2.1684112786436907,
0.08950340609783972
],
[
1.0204928942827232,
1.155945253280775... | [
[
3.3502090882888558,
0,
-1.1796891406553267
],
[
-0.4153968995084486,
3.3243565319244666,
-1.1796891405634147
],
[
0,
0,
5.346988020000001
]
] | [
39,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.56119 | 0 | 0 | 139 | 139 | [
"Y",
"Co",
"B"
] |
mp-1246343 | mp-1246343 | SrCoN2 | # generated using pymatgen
data_SrCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05095117
_cell_length_b 8.04554200
_cell_length_c 5.34010058
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86764189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoN2
_chemical_formula_sum 'Sr4 Co4 N8'
_cell_volume 231.90974715
_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 0.32458500 0.90401000 0.65922100 1
Sr Sr1 1 0.67541500 0.40401000 0.84077900 1
Sr Sr2 1 0.67541500 0.09599000 0.34077900 1
Sr Sr3 1 0.32458500 0.59599000 0.15922100 1
Co Co4 1 0.08375400 0.36665100 0.59897800 1
Co Co5 1 0.91624600 0.86665100 0.90102200 1
Co Co6 1 0.91624600 0.63334900 0.40102200 1
Co Co7 1 0.08375400 0.13334900 0.09897800 1
N N8 1 0.24802300 0.93308300 0.10739800 1
N N9 1 0.75197700 0.43308300 0.39260200 1
N N10 1 0.75197700 0.06691700 0.89260200 1
N N11 1 0.24802300 0.56691700 0.60739800 1
N N12 1 0.14496500 0.30945100 0.94535500 1
N N13 1 0.85503500 0.80945100 0.55464500 1
N N14 1 0.85503500 0.69054900 0.05464500 1
N N15 1 0.14496500 0.19054900 0.44535500 1
| # generated using pymatgen
data_SrCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34010058
_cell_length_b 8.04554200
_cell_length_c 6.05095117
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86764189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoN2
_chemical_formula_sum 'Sr4 Co4 N8'
_cell_volume 231.90974702
_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 0.34077900 0.09599000 0.67541500 1.0
Sr Sr1 1 0.15922100 0.59599000 0.32458500 1.0
Sr Sr2 1 0.65922100 0.90401000 0.32458500 1.0
Sr Sr3 1 0.84077900 0.40401000 0.67541500 1.0
Co Co4 1 0.40102200 0.63334900 0.91624600 1.0
Co Co5 1 0.09897800 0.13334900 0.08375400 1.0
Co Co6 1 0.59897800 0.36665100 0.08375400 1.0
Co Co7 1 0.90102200 0.86665100 0.91624600 1.0
N N8 1 0.89260200 0.06691700 0.75197700 1.0
N N9 1 0.60739800 0.56691700 0.24802300 1.0
N N10 1 0.10739800 0.93308300 0.24802300 1.0
N N11 1 0.39260200 0.43308300 0.75197700 1.0
N N12 1 0.05464500 0.69054900 0.85503500 1.0
N N13 1 0.44535500 0.19054900 0.14496500 1.0
N N14 1 0.94535500 0.30945100 0.14496500 1.0
N N15 1 0.55464500 0.80945100 0.85503500 1.0
| [
[
2.7074082852166756,
1.7520347059114167,
0.7722915765799996
],
[
2.6972543549068835,
3.6457338475073082,
4.79506257658
],
[
0.027204064906883606,
3.6457338475073082,
7.2732504234199995
],
[
0.03735799521667542,
1.752034705911417,
3.25047942342
],
[
... | [
[
5.34010058,
0,
3.269868541210962e-16
],
[
-2.605488229876441,
5.397768553418725,
3.6700845265084584e-16
],
[
0,
0,
8.045542
]
] | [
38,
38,
38,
38,
27,
27,
27,
27,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.480729 | 0 | 0.069751 | 14 | 14 | [
"Co",
"N",
"Sr"
] |
mp-973983 | mp-973983 | NiPd3 | # generated using pymatgen
data_NiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38998034
_cell_length_b 5.38998034
_cell_length_c 4.42051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPd3
_chemical_formula_sum 'Ni2 Pd6'
_cell_volume 111.21868250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.66666700 0.33333300 0.25000000 1
Ni Ni1 1 0.33333300 0.66666700 0.75000000 1
Pd Pd2 1 0.83070500 0.16929500 0.75000000 1
Pd Pd3 1 0.33859000 0.16929500 0.75000000 1
Pd Pd4 1 0.83070500 0.66141000 0.75000000 1
Pd Pd5 1 0.16929500 0.83070500 0.25000000 1
Pd Pd6 1 0.66141000 0.83070500 0.25000000 1
Pd Pd7 1 0.16929500 0.33859000 0.25000000 1
| # generated using pymatgen
data_NiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38998034
_cell_length_b 5.38998034
_cell_length_c 4.42051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPd3
_chemical_formula_sum 'Ni2 Pd6'
_cell_volume 111.21868714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.66666667 0.33333333 0.25000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.75000000 1.0
Pd Pd2 1 0.83070500 0.16929500 0.75000000 1.0
Pd Pd3 1 0.33859000 0.16929500 0.75000000 1.0
Pd Pd4 1 0.83070500 0.66141000 0.75000000 1.0
Pd Pd5 1 0.16929500 0.83070500 0.25000000 1.0
Pd Pd6 1 0.66141000 0.83070500 0.25000000 1.0
Pd Pd7 1 0.16929500 0.33859000 0.25000000 1.0
| [
[
3.3153855,
1.5559532344186466,
2.6949902837857675
],
[
1.105128500000001,
3.1119064688372933,
2.275715332925972e-7
],
[
1.1051285000000002,
0.7902453084627137,
1.3687451402805337
],
[
1.105128500000001,
3.0873690863305114,
2.6949903957771326
],
[
... | [
[
4.420514,
0,
2.7067841603430313e-16
],
[
1.787122155086813e-15,
4.66785970325594,
-2.6949898286426994
],
[
0,
0,
5.38998034
]
] | [
28,
28,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | 0.067701 | 0 | 0.067701 | 194 | 194 | [
"Ni",
"Pd"
] |
mp-1105134 | mp-1105134 | AsPd3 | # generated using pymatgen
data_AsPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57046835
_cell_length_b 7.57046835
_cell_length_c 7.57046835
_cell_angle_alpha 96.06787132
_cell_angle_beta 96.06787132
_cell_angle_gamma 142.05366386
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPd3
_chemical_formula_sum 'As4 Pd12'
_cell_volume 252.30689988
_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
As As0 1 0.20007000 0.44052100 0.67483200 1
As As1 1 0.76568900 0.52523800 0.32516800 1
As As2 1 0.55947900 0.23431100 0.75955000 1
As As3 1 0.47476200 0.79993000 0.24045000 1
Pd Pd4 1 0.15879100 0.12683100 0.81070100 1
Pd Pd5 1 0.31613000 0.34808900 0.18929900 1
Pd Pd6 1 0.87316900 0.68387000 0.03196000 1
Pd Pd7 1 0.65191100 0.84120900 0.96804000 1
Pd Pd8 1 0.34373400 0.00968600 0.39402000 1
Pd Pd9 1 0.61566600 0.94971400 0.60598000 1
Pd Pd10 1 0.99031400 0.38433400 0.33404800 1
Pd Pd11 1 0.05028600 0.65626600 0.66595200 1
Pd Pd12 1 0.92531900 0.97205700 0.39383700 1
Pd Pd13 1 0.57822000 0.53148200 0.60616300 1
Pd Pd14 1 0.02794300 0.42178000 0.95326100 1
Pd Pd15 1 0.46851800 0.07468100 0.04673900 1
| # generated using pymatgen
data_AsPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12459800
_cell_length_b 10.12459800
_cell_length_c 4.92270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPd3
_chemical_formula_sum 'As8 Pd24'
_cell_volume 504.61379927
_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
As As0 1 0.95764150 0.21719100 0.26712075 1.0
As As1 1 0.04235850 0.78280900 0.26712075 1.0
As As2 1 0.21719100 0.04235850 0.73287925 1.0
As As3 1 0.78280900 0.95764150 0.73287925 1.0
As As4 1 0.45764150 0.71719100 0.76712075 1.0
As As5 1 0.54235850 0.28280900 0.76712075 1.0
As As6 1 0.71719100 0.54235850 0.23287925 1.0
As As7 1 0.28280900 0.45764150 0.23287925 1.0
Pd Pd8 1 0.38937050 0.92133100 0.01253975 1.0
Pd Pd9 1 0.61062950 0.07866900 0.01253975 1.0
Pd Pd10 1 0.92133100 0.61062950 0.98746025 1.0
Pd Pd11 1 0.07866900 0.38937050 0.98746025 1.0
Pd Pd12 1 0.02998600 0.86403450 0.77030025 1.0
Pd Pd13 1 0.97001400 0.13596550 0.77030025 1.0
Pd Pd14 1 0.86403450 0.97001400 0.22969975 1.0
Pd Pd15 1 0.13596550 0.02998600 0.22969975 1.0
Pd Pd16 1 0.72028750 0.17355000 0.49823075 1.0
Pd Pd17 1 0.27971250 0.82645000 0.49823075 1.0
Pd Pd18 1 0.17355000 0.27971250 0.50176925 1.0
Pd Pd19 1 0.82645000 0.72028750 0.50176925 1.0
Pd Pd20 1 0.88937050 0.42133100 0.51253975 1.0
Pd Pd21 1 0.11062950 0.57866900 0.51253975 1.0
Pd Pd22 1 0.42133100 0.11062950 0.48746025 1.0
Pd Pd23 1 0.57866900 0.88937050 0.48746025 1.0
Pd Pd24 1 0.52998600 0.36403450 0.27030025 1.0
Pd Pd25 1 0.47001400 0.63596550 0.27030025 1.0
Pd Pd26 1 0.36403450 0.47001400 0.72969975 1.0
Pd Pd27 1 0.63596550 0.52998600 0.72969975 1.0
Pd Pd28 1 0.22028750 0.67355000 0.99823075 1.0
Pd Pd29 1 0.77971250 0.32645000 0.99823075 1.0
Pd Pd30 1 0.67355000 0.77971250 0.00176925 1.0
Pd Pd31 1 0.32645000 0.22028750 0.00176925 1.0
| [
[
5.135236404558758,
4.831238291605072,
7.5156558097870505
],
[
1.688247286519689,
2.3279336083716213,
2.4007526344546206
],
[
3.9780840228832823,
5.437749016627295,
3.829354731401217
],
[
3.1642009241792812,
1.7214228833493954,
6.196658818145474
],
[
... | [
[
4.6552562130795785,
0,
1.6004950980552561
],
[
2.3276281059909274,
7.159171899976691,
0.8002475488389257
],
[
0,
0,
7.57046835
]
] | [
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.364722 | 0 | 0 | 82 | 82 | [
"As",
"Pd"
] |
mp-1211275 | mp-1211275 | KMg3(SiO3)4 | # generated using pymatgen
data_KMg3(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31933259
_cell_length_b 5.31933259
_cell_length_c 10.37244294
_cell_angle_alpha 85.73575754
_cell_angle_beta 85.73575754
_cell_angle_gamma 120.82269515
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3(SiO3)4
_chemical_formula_sum 'K1 Mg3 Si4 O12'
_cell_volume 249.16364449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.83436700 0.16563300 0.50000000 1
Mg Mg2 1 0.16563300 0.83436700 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.59218700 0.25811200 0.22963500 1
Si Si5 1 0.40781300 0.74188800 0.77036500 1
Si Si6 1 0.74188800 0.40781300 0.77036500 1
Si Si7 1 0.25811200 0.59218700 0.22963500 1
O O8 1 0.46912500 0.46912500 0.17006300 1
O O9 1 0.53087500 0.53087500 0.82993700 1
O O10 1 0.87164900 0.87164900 0.40778200 1
O O11 1 0.12835100 0.12835100 0.59221800 1
O O12 1 0.41832500 0.94421000 0.16524300 1
O O13 1 0.58167500 0.05579000 0.83475700 1
O O14 1 0.05579000 0.58167500 0.83475700 1
O O15 1 0.94421000 0.41832500 0.16524300 1
O O16 1 0.55250800 0.21220000 0.38589900 1
O O17 1 0.44749200 0.78780000 0.61410100 1
O O18 1 0.78780000 0.44749200 0.61410100 1
O O19 1 0.21220000 0.55250800 0.38589900 1
| # generated using pymatgen
data_KMg3(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25305000
_cell_length_b 9.25130599
_cell_length_c 10.37244294
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.66107373
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3(SiO3)4
_chemical_formula_sum 'K2 Mg6 Si8 O24'
_cell_volume 498.32728804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.66563300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.83436700 0.50000000 1.0
Mg Mg4 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.16563300 0.50000000 1.0
Mg Mg6 1 0.50000000 0.33436700 0.50000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.50000000 1.0
Si Si8 1 0.42514950 0.83296250 0.77036500 1.0
Si Si9 1 0.07485050 0.66703750 0.22963500 1.0
Si Si10 1 0.57485050 0.83296250 0.22963500 1.0
Si Si11 1 0.92514950 0.66703750 0.77036500 1.0
Si Si12 1 0.92514950 0.33296250 0.77036500 1.0
Si Si13 1 0.57485050 0.16703750 0.22963500 1.0
Si Si14 1 0.07485050 0.33296250 0.22963500 1.0
Si Si15 1 0.42514950 0.16703750 0.77036500 1.0
O O16 1 0.46912500 0.00000000 0.82993700 1.0
O O17 1 0.53087500 0.00000000 0.17006300 1.0
O O18 1 0.87164900 0.00000000 0.59221800 1.0
O O19 1 0.12835100 0.00000000 0.40778200 1.0
O O20 1 0.18126750 0.76294250 0.83475700 1.0
O O21 1 0.31873250 0.73705750 0.16524300 1.0
O O22 1 0.81873250 0.76294250 0.16524300 1.0
O O23 1 0.68126750 0.73705750 0.83475700 1.0
O O24 1 0.38235400 0.82984600 0.61410100 1.0
O O25 1 0.11764600 0.67015400 0.38589900 1.0
O O26 1 0.61764600 0.82984600 0.38589900 1.0
O O27 1 0.88235400 0.67015400 0.61410100 1.0
O O28 1 0.96912500 0.50000000 0.82993700 1.0
O O29 1 0.03087500 0.50000000 0.17006300 1.0
O O30 1 0.37164900 0.50000000 0.59221800 1.0
O O31 1 0.62835100 0.50000000 0.40778200 1.0
O O32 1 0.68126750 0.26294250 0.83475700 1.0
O O33 1 0.81873250 0.23705750 0.16524300 1.0
O O34 1 0.31873250 0.26294250 0.16524300 1.0
O O35 1 0.18126750 0.23705750 0.83475700 1.0
O O36 1 0.88235400 0.32984600 0.61410100 1.0
O O37 1 0.61764600 0.17015400 0.38589900 1.0
O O38 1 0.11764600 0.32984600 0.38589900 1.0
O O39 1 0.38235400 0.17015400 0.61410100 1.0
| [
[
0,
0,
0
],
[
5.19314644043094,
1.5323215653849327,
5.977274124017849
],
[
2.5965732202154705,
3.093331430651282,
5.581747797008924
],
[
2.59657322021547,
3.826507799944942e-17,
5.581747797008924
],
[
5.581856048070416,
3.0803379713854153,
... | [
[
5.19314644043094,
0,
0.7910526540178491
],
[
2.59657322021547,
4.625652996036214,
0.3955263270089242
],
[
0,
0,
10.37244294
]
] | [
19,
12,
12,
12,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.047869 | 1.1338 | 0.045004 | 12 | 12 | [
"K",
"Mg",
"O",
"Si"
] |
mp-1096819 | mp-1096819 | Sr2Mn2O5 | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71600586
_cell_length_b 5.71600728
_cell_length_c 7.37558300
_cell_angle_alpha 89.99992146
_cell_angle_beta 89.99995249
_cell_angle_gamma 90.00636490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mn2O5
_chemical_formula_sum 'Sr4 Mn4 O10'
_cell_volume 240.98043855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999400 0.00000600 0.00000000 1
Sr Sr1 1 0.99999400 0.00000600 0.49999700 1
Sr Sr2 1 0.49999900 0.50001100 0.99999900 1
Sr Sr3 1 0.49999800 0.50001100 0.49999700 1
Mn Mn4 1 0.50003000 0.99994900 0.75002200 1
Mn Mn5 1 0.99996700 0.50001100 0.75000700 1
Mn Mn6 1 0.50007100 0.99988300 0.25001500 1
Mn Mn7 1 0.99999000 0.50003000 0.24998100 1
O O8 1 0.99999700 0.50000800 0.99998800 1
O O9 1 0.99999700 0.50000800 0.50000200 1
O O10 1 0.73616600 0.23618000 0.25000000 1
O O11 1 0.73616600 0.23617900 0.75000000 1
O O12 1 0.26382500 0.76383800 0.24999800 1
O O13 1 0.26382600 0.76383900 0.74999800 1
O O14 1 0.73613000 0.76387500 0.24999900 1
O O15 1 0.73613300 0.76387200 0.74999800 1
O O16 1 0.26385800 0.23614700 0.24999900 1
O O17 1 0.26385800 0.23614700 0.74999800 1
| # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71600657
_cell_length_b 5.71600657
_cell_length_c 3.68779150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mn2O5
_chemical_formula_sum 'Sr2 Mn2 O5'
_cell_volume 120.49022006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.73617050 0.73617050 0.50000000 1.0
O O6 1 0.26382950 0.26382950 0.50000000 1.0
O O7 1 0.26382950 0.73617050 0.50000000 1.0
O O8 1 0.73617050 0.26382950 0.50000000 1.0
| [
[
0.00003429984505383175,
0.000034296043468350106,
-1.8573909783599505e-11
],
[
0.00003429984505383175,
0.000034296043468350106,
3.687813626730426
],
[
2.8583261442197805,
2.8580664984422004,
0.000005827675735272392
],
[
2.8583318602256402,
2.8580664984422004,... | [
[
5.716005859998035,
0,
0.00000473974594222543
],
[
0.0006349824601926281,
5.716007244725017,
-0.000007835397572850106
],
[
0,
0,
7.375583
]
] | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512919 | 0 | 0.059037 | 123 | 123 | [
"Mn",
"O",
"Sr"
] |
mp-16287 | mp-16287 | NdRh3C | # generated using pymatgen
data_NdRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23865000
_cell_length_b 4.23865000
_cell_length_c 4.23865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRh3C
_chemical_formula_sum 'Nd1 Rh3 C1'
_cell_volume 76.15223790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_NdRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23865000
_cell_length_b 4.23865000
_cell_length_c 4.23865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRh3C
_chemical_formula_sum 'Nd1 Rh3 C1'
_cell_volume 76.15223790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.297712288801482e-16,
2.119325,
2.119325
],
[
2.119325,
2.119325,
2.595424577602964e-16
],
[
2.119325,
0,
2.119325
],
[
2.119325,
2.119325,
2.1193250000000003
]
] | [
[
4.23865,
0,
2.595424577602964e-16
],
[
-2.595424577602964e-16,
4.23865,
2.595424577602964e-16
],
[
0,
0,
4.23865
]
] | [
60,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.386476 | 0 | 0.016337 | 221 | 221 | [
"Nd",
"Rh",
"C"
] |
mp-22302 | mp-22302 | ZrVP | # generated using pymatgen
data_ZrVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52007100
_cell_length_b 6.63663900
_cell_length_c 7.92389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVP
_chemical_formula_sum 'Zr4 V4 P4'
_cell_volume 185.11362478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.03914500 0.83051000 1
Zr Zr1 1 0.75000000 0.96085500 0.16949000 1
Zr Zr2 1 0.25000000 0.53914500 0.66949000 1
Zr Zr3 1 0.75000000 0.46085500 0.33051000 1
V V4 1 0.75000000 0.37072000 0.94233000 1
V V5 1 0.25000000 0.62928000 0.05767000 1
V V6 1 0.75000000 0.87072000 0.55767000 1
V V7 1 0.25000000 0.12928000 0.44233000 1
P P8 1 0.25000000 0.76238000 0.36364800 1
P P9 1 0.75000000 0.23762000 0.63635200 1
P P10 1 0.25000000 0.26238000 0.13635200 1
P P11 1 0.75000000 0.73762000 0.86364800 1
| # generated using pymatgen
data_ZrVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52007100
_cell_length_b 6.63663900
_cell_length_c 7.92389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVP
_chemical_formula_sum 'Zr4 V4 P4'
_cell_volume 185.11362478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.53914500 0.33051000 1.0
Zr Zr1 1 0.75000000 0.46085500 0.66949000 1.0
Zr Zr2 1 0.25000000 0.03914500 0.16949000 1.0
Zr Zr3 1 0.75000000 0.96085500 0.83051000 1.0
V V4 1 0.75000000 0.87072000 0.44233000 1.0
V V5 1 0.25000000 0.12928000 0.55767000 1.0
V V6 1 0.75000000 0.37072000 0.05767000 1.0
V V7 1 0.25000000 0.62928000 0.94233000 1.0
P P8 1 0.25000000 0.26238000 0.86364800 1.0
P P9 1 0.75000000 0.73762000 0.13635200 1.0
P P10 1 0.25000000 0.76238000 0.63635200 1.0
P P11 1 0.75000000 0.23762000 0.36364800 1.0
| [
[
0.88001775,
0.259791233655,
6.5808748669599995
],
[
2.64005325,
6.376847766345,
1.3430211330400006
],
[
0.8800177499999998,
3.5781107336549995,
5.30496913304
],
[
2.6400532500000002,
3.058528266345,
2.6189268669600008
],
[
2.6400532500000002,
... | [
[
3.520071,
0,
2.1554218414607116e-16
],
[
-4.0637693542232454e-16,
6.636639,
4.0637693542232454e-16
],
[
0,
0,
7.923896
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.104892 | 0 | 0 | 62 | 62 | [
"Zr",
"V",
"P"
] |
mp-505313 | mp-505313 | BaGd2CoO5 | # generated using pymatgen
data_BaGd2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77423250
_cell_length_b 6.77423250
_cell_length_c 6.77423250
_cell_angle_alpha 147.57291770
_cell_angle_beta 128.58206116
_cell_angle_gamma 62.11428639
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGd2CoO5
_chemical_formula_sum 'Ba1 Gd2 Co1 O5'
_cell_volume 129.02637920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1
Gd Gd1 1 0.70271800 0.70271800 0.00000000 1
Gd Gd2 1 0.29728200 0.29728200 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.40663000 0.14739500 0.25923400 1
O O5 1 0.59337000 0.85260500 0.74076600 1
O O6 1 0.11183900 0.85260500 0.25923400 1
O O7 1 0.88816100 0.14739500 0.74076600 1
O O8 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_BaGd2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78297600
_cell_length_b 5.87732600
_cell_length_c 11.60633601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGd2CoO5
_chemical_formula_sum 'Ba2 Gd4 Co2 O10'
_cell_volume 258.05275880
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.29728200 1.0
Gd Gd3 1 0.50000000 0.50000000 0.20271800 1.0
Gd Gd4 1 0.50000000 0.50000000 0.79728200 1.0
Gd Gd5 1 0.00000000 0.00000000 0.70271800 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.75923450 0.35260450 1.0
O O9 1 0.00000000 0.74076550 0.14739550 1.0
O O10 1 0.00000000 0.25923450 0.14739550 1.0
O O11 1 0.50000000 0.24076550 0.35260450 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.25923450 0.85260450 1.0
O O14 1 0.50000000 0.24076550 0.64739550 1.0
O O15 1 0.50000000 0.75923450 0.64739550 1.0
O O16 1 0.00000000 0.74076550 0.85260450 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.8162592159096094,
1.269443253103786e-17,
6.246094905330863
],
[
0.8594845042998912,
1.558759811428163,
2.95575749146544
],
[
2.0316575907475425,
3.6846111677369495,
0.21261498113781044
],
[
3.261830263433326,
2.6216854895825565,
4.443164891632487
],
... | [
[
3.632518431819219,
0,
-1.0562751893382745
],
[
-0.7413763367717859,
5.243370979165113,
-2.5495848380584762
],
[
0,
0,
6.7742325
]
] | [
56,
64,
64,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.089095 | 0 | 0.000715 | 71 | 71 | [
"Ba",
"Co",
"Gd",
"O"
] |
mp-1094233 | mp-1094233 | MgSn2 | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65820414
_cell_length_b 5.65820414
_cell_length_c 6.73603203
_cell_angle_alpha 59.92154249
_cell_angle_beta 59.92154249
_cell_angle_gamma 62.19541111
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.66900305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08624300 0.91375700 0.25000000 1
Mg Mg1 1 0.91375700 0.08624300 0.75000000 1
Sn Sn2 1 0.24167900 0.42841000 0.74232000 1
Sn Sn3 1 0.57159000 0.75832100 0.75768000 1
Sn Sn4 1 0.42841000 0.24167900 0.24232000 1
Sn Sn5 1 0.75832100 0.57159000 0.25768000 1
| # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69010200
_cell_length_b 5.84491400
_cell_length_c 6.73603203
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.82420170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg4 Sn8'
_cell_volume 309.33800582
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.91375700 0.75000000 1.0
Mg Mg1 1 0.50000000 0.58624300 0.25000000 1.0
Mg Mg2 1 0.50000000 0.41375700 0.75000000 1.0
Mg Mg3 1 0.00000000 0.08624300 0.25000000 1.0
Sn Sn4 1 0.83504450 0.59336550 0.25768000 1.0
Sn Sn5 1 0.66495550 0.09336550 0.24232000 1.0
Sn Sn6 1 0.83504450 0.40663450 0.75768000 1.0
Sn Sn7 1 0.66495550 0.90663450 0.74232000 1.0
Sn Sn8 1 0.33504450 0.09336550 0.25768000 1.0
Sn Sn9 1 0.16495550 0.59336550 0.24232000 1.0
Sn Sn10 1 0.33504450 0.90663450 0.75768000 1.0
Sn Sn11 1 0.16495550 0.40663450 0.74232000 1.0
| [
[
-1.9653842045231416,
4.285134988083189,
0.6186816240364196
],
[
4.139032581690823,
0.4044433003273943,
2.9123669440177755
],
[
-1.447553235560978,
3.5562056972458023,
3.7896290452297707
],
[
1.3927087313797242,
2.009062234537977,
3.39321462440757
],
... | [
[
5.268760832931667,
0,
-2.0628701789686987
],
[
-3.095112455763986,
4.689578288410583,
-0.6658892197324119
],
[
0,
0,
6.259807966755306
]
] | [
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.032959 | 0 | 0.060609 | 15 | 15 | [
"Mg",
"Sn"
] |
mp-3996 | mp-3996 | GaAsO4 | # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11197370
_cell_length_b 5.11197370
_cell_length_c 11.64506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999611
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsO4
_chemical_formula_sum 'Ga3 As3 O12'
_cell_volume 263.54199214
_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
Ga Ga0 1 0.45484900 0.00000000 0.33333300 1
Ga Ga1 1 0.00000000 0.45484900 0.66666700 1
Ga Ga2 1 0.54515100 0.54515100 0.00000000 1
As As3 1 0.45405600 0.00000000 0.83333300 1
As As4 1 0.00000000 0.45405600 0.16666700 1
As As5 1 0.54594400 0.54594400 0.50000000 1
O O6 1 0.29247800 0.39940400 0.12709500 1
O O7 1 0.60059600 0.89307400 0.46042800 1
O O8 1 0.10692600 0.70752200 0.79376200 1
O O9 1 0.89307400 0.60059600 0.53957200 1
O O10 1 0.70752200 0.10692600 0.20623800 1
O O11 1 0.39940400 0.29247800 0.87290500 1
O O12 1 0.39702200 0.31145300 0.38320700 1
O O13 1 0.68854700 0.08556900 0.71654000 1
O O14 1 0.91443100 0.60297800 0.04987400 1
O O15 1 0.08556900 0.68854700 0.28346000 1
O O16 1 0.60297800 0.91443100 0.95012600 1
O O17 1 0.31145300 0.39702200 0.61679300 1
| # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11197370
_cell_length_b 5.11197370
_cell_length_c 11.64506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsO4
_chemical_formula_sum 'Ga3 As3 O12'
_cell_volume 263.54198190
_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
Ga Ga0 1 0.45484900 0.00000000 0.33333333 1.0
Ga Ga1 1 0.00000000 0.45484900 0.66666667 1.0
Ga Ga2 1 0.54515100 0.54515100 0.00000000 1.0
As As3 1 0.45405600 0.00000000 0.83333333 1.0
As As4 1 0.00000000 0.45405600 0.16666667 1.0
As As5 1 0.54594400 0.54594400 0.50000000 1.0
O O6 1 0.29247800 0.39940400 0.12709500 1.0
O O7 1 0.60059600 0.89307400 0.46042833 1.0
O O8 1 0.10692600 0.70752200 0.79376167 1.0
O O9 1 0.89307400 0.60059600 0.53957167 1.0
O O10 1 0.70752200 0.10692600 0.20623833 1.0
O O11 1 0.39940400 0.29247800 0.87290500 1.0
O O12 1 0.39702200 0.31145300 0.38320700 1.0
O O13 1 0.68854700 0.08556900 0.71654033 1.0
O O14 1 0.91443100 0.60297800 0.04987367 1.0
O O15 1 0.08556900 0.68854700 0.28345967 1.0
O O16 1 0.60297800 0.91443100 0.95012633 1.0
O O17 1 0.31145300 0.39702200 0.61679300 1.0
| [
[
1.3933988691924784,
2.413437447445484,
7.763377333333335
],
[
3.9493858694776756,
2.013661553465244,
3.8816886666666686
],
[
2.3251762621854453,
2.6186670324498555e-17,
11.645066
],
[
1.3954257668837033,
2.416948136953206,
1.9408482150219997
],
[
... | [
[
5.111974000570399,
0,
1.4481043771998374e-15
],
[
-2.5559870002851985,
4.427099000910728,
3.130181114515226e-16
],
[
0,
0,
11.645066
]
] | [
31,
31,
31,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.941136 | 3.0868 | 0 | 152 | 152 | [
"As",
"Ga",
"O"
] |
mp-1218883 | mp-1218883 | Sr2CeEuCu2RuO10 | # generated using pymatgen
data_Sr2CeEuCu2RuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89765054
_cell_length_b 3.89765054
_cell_length_c 14.72856415
_cell_angle_alpha 82.43435123
_cell_angle_beta 82.43435123
_cell_angle_gamma 90.07743923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeEuCu2RuO10
_chemical_formula_sum 'Sr2 Ce1 Eu1 Cu2 Ru1 O10'
_cell_volume 219.83315828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57521200 0.57521200 0.84119600 1
Sr Sr1 1 0.41717300 0.41717300 0.15250000 1
Ce Ce2 1 0.29336600 0.29336600 0.41216000 1
Eu Eu3 1 0.70413500 0.70413500 0.59078700 1
Cu Cu4 1 0.14113700 0.14113700 0.71388000 1
Cu Cu5 1 0.85485800 0.85485800 0.28607300 1
Ru Ru6 1 0.97277400 0.97277400 0.00031800 1
O O7 1 0.06276500 0.06276500 0.86609900 1
O O8 1 0.92607400 0.92607400 0.13641600 1
O O9 1 0.64588300 0.14656300 0.70451800 1
O O10 1 0.14656300 0.64588300 0.70451800 1
O O11 1 0.34820600 0.84889800 0.29953500 1
O O12 1 0.84889800 0.34820600 0.29953500 1
O O13 1 0.75271900 0.25270600 0.49410500 1
O O14 1 0.25270600 0.75271900 0.49410500 1
O O15 1 0.47441300 0.95411700 0.00212700 1
O O16 1 0.95411700 0.47441300 0.00212700 1
| # generated using pymatgen
data_Sr2CeEuCu2RuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50838400
_cell_length_b 5.51583400
_cell_length_c 14.72856415
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.73835017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeEuCu2RuO10
_chemical_formula_sum 'Sr4 Ce2 Eu2 Cu4 Ru2 O20'
_cell_volume 439.66631589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57521200 0.00000000 0.15880400 1.0
Sr Sr1 1 0.41717300 0.00000000 0.84750000 1.0
Sr Sr2 1 0.07521200 0.50000000 0.15880400 1.0
Sr Sr3 1 0.91717300 0.50000000 0.84750000 1.0
Ce Ce4 1 0.29336600 0.00000000 0.58784000 1.0
Ce Ce5 1 0.79336600 0.50000000 0.58784000 1.0
Eu Eu6 1 0.70413500 0.00000000 0.40921300 1.0
Eu Eu7 1 0.20413500 0.50000000 0.40921300 1.0
Cu Cu8 1 0.14113700 0.00000000 0.28612000 1.0
Cu Cu9 1 0.85485800 0.00000000 0.71392700 1.0
Cu Cu10 1 0.64113700 0.50000000 0.28612000 1.0
Cu Cu11 1 0.35485800 0.50000000 0.71392700 1.0
Ru Ru12 1 0.97277400 0.00000000 0.99968200 1.0
Ru Ru13 1 0.47277400 0.50000000 0.99968200 1.0
O O14 1 0.06276500 0.00000000 0.13390100 1.0
O O15 1 0.92607400 0.00000000 0.86358400 1.0
O O16 1 0.39622300 0.75034000 0.29548200 1.0
O O17 1 0.39622300 0.24966000 0.29548200 1.0
O O18 1 0.59855200 0.25034600 0.70046500 1.0
O O19 1 0.59855200 0.74965400 0.70046500 1.0
O O20 1 0.50271250 0.74999350 0.50589500 1.0
O O21 1 0.50271250 0.25000650 0.50589500 1.0
O O22 1 0.71426500 0.23985200 0.99787300 1.0
O O23 1 0.71426500 0.76014800 0.99787300 1.0
O O24 1 0.56276500 0.50000000 0.13390100 1.0
O O25 1 0.42607400 0.50000000 0.86358400 1.0
O O26 1 0.89622300 0.25034000 0.29548200 1.0
O O27 1 0.89622300 0.74966000 0.29548200 1.0
O O28 1 0.09855200 0.75034600 0.70046500 1.0
O O29 1 0.09855200 0.24965400 0.70046500 1.0
O O30 1 0.00271250 0.24999350 0.50589500 1.0
O O31 1 0.00271250 0.75000650 0.50589500 1.0
O O32 1 0.21426500 0.73985200 0.99787300 1.0
O O33 1 0.21426500 0.26014800 0.99787300 1.0
| [
[
1.6100515236046626,
1.640965177117957,
11.953629936562304
],
[
2.20905839936141,
2.2514732320219197,
1.6479240819514471
],
[
2.6783175332892104,
2.7297423349237033,
5.345274274361667
],
[
1.1214014850497038,
1.142932856220054,
8.397784475403236
],
[
... | [
[
3.86372014880062,
0,
-0.5131728205141084
],
[
-0.0734729581910393,
3.8630215004142223,
-0.5131728205141084
],
[
0,
0,
14.72856415
]
] | [
38,
38,
58,
63,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441764 | 0 | 0.030723 | 8 | 8 | [
"Ce",
"Cu",
"Eu",
"O",
"Ru",
"Sr"
] |
mp-1224050 | mp-1224050 | InGa(CuTe2)2 | # generated using pymatgen
data_InGa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16975600
_cell_length_b 6.16975600
_cell_length_c 7.53564167
_cell_angle_alpha 65.83463993
_cell_angle_beta 65.83463993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(CuTe2)2
_chemical_formula_sum 'In1 Ga1 Cu2 Te4'
_cell_volume 233.88991729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.36755700 0.90252900 0.73996700 1
Te Te5 1 0.89247600 0.35750400 0.73996700 1
Te Te6 1 0.09747100 0.10752400 0.26003300 1
Te Te7 1 0.64249600 0.63244300 0.26003300 1
| # generated using pymatgen
data_InGa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16975600
_cell_length_b 6.16975600
_cell_length_c 12.28868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(CuTe2)2
_chemical_formula_sum 'In2 Ga2 Cu4 Te8'
_cell_volume 467.77983454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Te Te8 1 0.72748750 0.73754050 0.36998350 1.0
Te Te9 1 0.27251250 0.26245950 0.36998350 1.0
Te Te10 1 0.76245950 0.22748750 0.13001650 1.0
Te Te11 1 0.23754050 0.77251250 0.13001650 1.0
Te Te12 1 0.22748750 0.23754050 0.86998350 1.0
Te Te13 1 0.77251250 0.76245950 0.86998350 1.0
Te Te14 1 0.26245950 0.72748750 0.63001650 1.0
Te Te15 1 0.73754050 0.27251250 0.63001650 1.0
| [
[
2.247908277676956,
2.7569143850808357,
5.009919623190983
],
[
0.5573190591571461,
4.135371577621253,
1.242097968521242
],
[
3.9384974961967654,
1.3784571925404179,
1.2420987881909618
],
[
0,
0,
0
],
[
1.6638616105482908,
1.9712158406478784,
... | [
[
5.629086714716576,
0,
-2.5257220468090607
],
[
-1.1332701593626635,
5.5138287701616715,
-2.5257236861484977
],
[
0,
0,
7.535642489669763
]
] | [
49,
31,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.482092 | 0.1835 | 0.006212 | 82 | 82 | [
"Cu",
"Ga",
"In",
"Te"
] |
mp-10857 | mp-10857 | Tm(BC)2 | # generated using pymatgen
data_Tm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33087200
_cell_length_b 5.33087200
_cell_length_c 3.48223100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(BC)2
_chemical_formula_sum 'Tm2 B4 C4'
_cell_volume 98.95872405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.13627000 0.63627000 0.50000000 1
B B3 1 0.63627000 0.86373000 0.50000000 1
B B4 1 0.86373000 0.36373000 0.50000000 1
B B5 1 0.36373000 0.13627000 0.50000000 1
C C6 1 0.83766200 0.66233800 0.50000000 1
C C7 1 0.33766200 0.83766200 0.50000000 1
C C8 1 0.66233800 0.16233800 0.50000000 1
C C9 1 0.16233800 0.33766200 0.50000000 1
| # generated using pymatgen
data_Tm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33087200
_cell_length_b 5.33087200
_cell_length_c 3.48223100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(BC)2
_chemical_formula_sum 'Tm2 B4 C4'
_cell_volume 98.95872405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.63627000 0.13627000 0.50000000 1.0
B B3 1 0.86373000 0.63627000 0.50000000 1.0
B B4 1 0.36373000 0.86373000 0.50000000 1.0
B B5 1 0.13627000 0.36373000 0.50000000 1.0
C C6 1 0.66233800 0.83766200 0.50000000 1.0
C C7 1 0.83766200 0.33766200 0.50000000 1.0
C C8 1 0.16233800 0.66233800 0.50000000 1.0
C C9 1 0.33766200 0.16233800 0.50000000 1.0
| [
[
3.482231,
2.665436,
2.6654360000000006
],
[
0,
0,
0
],
[
1.7411155,
0.7264379274399999,
3.3918739274400003
],
[
1.7411154999999998,
3.3918739274399994,
4.60443407256
],
[
1.7411154999999998,
4.60443407256,
1.9389980725600005
],
[
... | [
[
3.482231,
0,
2.1322515240208434e-16
],
[
-3.2642176657321245e-16,
5.330872,
3.2642176657321245e-16
],
[
0,
0,
5.330872
]
] | [
69,
69,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.438521 | 0 | 0.008674 | 127 | 127 | [
"Tm",
"B",
"C"
] |
mp-865809 | mp-865809 | TiTc2Sb | # generated using pymatgen
data_TiTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48514437
_cell_length_b 4.48514437
_cell_length_c 4.48514437
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTc2Sb
_chemical_formula_sum 'Ti1 Tc2 Sb1'
_cell_volume 63.79906050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.25000000 0.25000000 0.25000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TiTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34295200
_cell_length_b 6.34295200
_cell_length_c 6.34295200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTc2Sb
_chemical_formula_sum 'Ti4 Tc8 Sb4'
_cell_volume 255.19624167
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc4 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc5 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc6 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc7 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc8 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.884248964060752,
2.7465787823041805,
6.727716555
],
[
1.2947496546869173,
0.9155262607680602,
2.242572185
],
[
2.589499309373835,
1.8310525215361209,
4.4851443699999995
]
] | [
[
3.8842489640607525,
0,
2.2425721849999998
],
[
1.2947496546869168,
3.662105043072241,
2.2425721849999998
],
[
0,
0,
4.48514437
]
] | [
22,
43,
43,
51
] | [
1,
1,
1
] | -0.400822 | 0 | 0 | 225 | 225 | [
"Ti",
"Tc",
"Sb"
] |
mp-1185018 | mp-1185018 | La2RuAu | # generated using pymatgen
data_La2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19502584
_cell_length_b 5.19502584
_cell_length_c 5.19502584
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2RuAu
_chemical_formula_sum 'La2 Ru1 Au1'
_cell_volume 99.13982282
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34687600
_cell_length_b 7.34687600
_cell_length_c 7.34687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2RuAu
_chemical_formula_sum 'La8 Ru4 Au4'
_cell_volume 396.55929126
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.25000000 0.75000000 1.0
La La1 1 0.75000000 0.25000000 0.25000000 1.0
La La2 1 0.75000000 0.75000000 0.25000000 1.0
La La3 1 0.75000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.25000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.499024350756591,
3.181290627143392,
7.792538759999999
],
[
1.499674783585531,
1.0604302090477988,
2.597512920000001
],
[
0,
0,
0
],
[
2.999349567171061,
2.120860418095596,
5.19502584
]
] | [
[
4.499024350756592,
0,
2.5975129199999993
],
[
1.49967478358553,
4.241720836191188,
2.5975129199999993
],
[
0,
0,
5.19502584
]
] | [
57,
57,
44,
79
] | [
1,
1,
1
] | -0.451111 | 0 | 0.059658 | 225 | 225 | [
"Au",
"La",
"Ru"
] |
mp-36028 | mp-36028 | Co2SnO4 | # generated using pymatgen
data_Co2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20421575
_cell_length_b 6.20421575
_cell_length_c 6.20421575
_cell_angle_alpha 121.24353644
_cell_angle_beta 118.92089563
_cell_angle_gamma 89.86945473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2SnO4
_chemical_formula_sum 'Co4 Sn2 O8'
_cell_volume 168.57015729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11180600 0.86180600 0.25000000 1
Co Co1 1 0.88819400 0.13819400 0.75000000 1
Co Co2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.74825800 0.26502600 0.01676800 1
O O7 1 0.74825800 0.73149000 0.48323200 1
O O8 1 0.74663600 0.26474100 0.48189500 1
O O9 1 0.28284600 0.26474100 0.01810500 1
O O10 1 0.71715400 0.73525900 0.98189500 1
O O11 1 0.25336400 0.73525900 0.51810500 1
O O12 1 0.25174200 0.26851000 0.51676800 1
O O13 1 0.25174200 0.73497400 0.98323200 1
| # generated using pymatgen
data_Co2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08723800
_cell_length_b 6.30513400
_cell_length_c 8.78407600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2SnO4
_chemical_formula_sum 'Co8 Sn4 O16'
_cell_volume 337.14031423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.75000000 0.36180600 1.0
Co Co1 1 0.50000000 0.25000000 0.63819400 1.0
Co Co2 1 0.75000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.25000000 0.25000000 1.0
Co Co4 1 0.00000000 0.25000000 0.86180600 1.0
Co Co5 1 0.00000000 0.75000000 0.13819400 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn8 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.76676800 0.25000000 0.49825800 1.0
O O13 1 0.23323200 0.25000000 0.49825800 1.0
O O14 1 0.50000000 0.98189500 0.76474100 1.0
O O15 1 0.00000000 0.01810500 0.26474100 1.0
O O16 1 0.00000000 0.98189500 0.73525900 1.0
O O17 1 0.50000000 0.01810500 0.23525900 1.0
O O18 1 0.76676800 0.75000000 0.50174200 1.0
O O19 1 0.23323200 0.75000000 0.50174200 1.0
O O20 1 0.26676800 0.75000000 0.99825800 1.0
O O21 1 0.73323200 0.75000000 0.99825800 1.0
O O22 1 0.00000000 0.48189500 0.26474100 1.0
O O23 1 0.50000000 0.51810500 0.76474100 1.0
O O24 1 0.50000000 0.48189500 0.23525900 1.0
O O25 1 0.00000000 0.51810500 0.73525900 1.0
O O26 1 0.26676800 0.25000000 0.00174200 1.0
O O27 1 0.73323200 0.25000000 0.00174200 1.0
| [
[
5.271556117716715,
1.9884041143999098,
9.248825825901518
],
[
1.8365362231446856,
3.133787661876669,
2.941991683932557
],
[
2.652210374260328,
2.9277459847670075e-16,
4.595224327373574
],
[
5.304420748520656,
1.981867559287557e-17,
6.088340779635665
],... | [
[
5.304420748520656,
0,
2.986232904524183
],
[
1.803671592340746,
5.122191776276579,
3.0003688550869287
],
[
0,
0,
6.204215750222963
]
] | [
27,
27,
27,
27,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.645159 | 0 | 0 | 74 | 74 | [
"Co",
"O",
"Sn"
] |
mp-979968 | mp-979968 | Yb2CdHg | # generated using pymatgen
data_Yb2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33931805
_cell_length_b 5.33931805
_cell_length_c 5.33931805
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CdHg
_chemical_formula_sum 'Yb2 Cd1 Hg1'
_cell_volume 107.63223947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Yb2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55093600
_cell_length_b 7.55093600
_cell_length_c 7.55093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CdHg
_chemical_formula_sum 'Yb8 Cd4 Hg4'
_cell_volume 430.52895789
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.6239850701847915,
3.26965119923302,
8.008977075
],
[
1.541328356728264,
1.0898837330776738,
2.669659025000001
],
[
3.0826567134565277,
2.1797674661553463,
5.339318050000001
],
[
0,
0,
0
]
] | [
[
4.6239850701847915,
0,
2.6696590250000005
],
[
1.541328356728264,
4.3595349323106936,
2.6696590250000005
],
[
0,
0,
5.33931805
]
] | [
70,
70,
48,
80
] | [
1,
1,
1
] | -0.513034 | 0 | 0.003879 | 225 | 225 | [
"Yb",
"Cd",
"Hg"
] |
mp-1040468 | mp-1040468 | Si3H | # generated using pymatgen
data_Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42907258
_cell_length_b 11.42907258
_cell_length_c 11.42907292
_cell_angle_alpha 19.52761338
_cell_angle_beta 19.52761338
_cell_angle_gamma 19.52761315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3H
_chemical_formula_sum 'Si6 H2'
_cell_volume 145.85389043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58379700 0.58379700 0.58379700 1
Si Si1 1 0.41620300 0.41620300 0.41620300 1
Si Si2 1 0.65493200 0.65493200 0.65493200 1
Si Si3 1 0.34506800 0.34506800 0.34506800 1
Si Si4 1 0.22789600 0.22789600 0.22789600 1
Si Si5 1 0.77210400 0.77210400 0.77210400 1
H H6 1 0.18317800 0.18317800 0.18317800 1
H H7 1 0.81682200 0.81682200 0.81682200 1
| # generated using pymatgen
data_Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87644405
_cell_length_b 3.87644405
_cell_length_c 33.62339762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3H
_chemical_formula_sum 'Si18 H6'
_cell_volume 437.56166780
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666667 0.33333333 0.91713033 1.0
Si Si1 1 0.66666667 0.33333333 0.74953633 1.0
Si Si2 1 0.66666667 0.33333333 0.98826533 1.0
Si Si3 1 0.66666667 0.33333333 0.67840133 1.0
Si Si4 1 0.33333333 0.66666667 0.89456267 1.0
Si Si5 1 0.00000000 0.00000000 0.77210400 1.0
Si Si6 1 0.33333333 0.66666667 0.25046367 1.0
Si Si7 1 0.33333333 0.66666667 0.08286967 1.0
Si Si8 1 0.33333333 0.66666667 0.32159867 1.0
Si Si9 1 0.33333333 0.66666667 0.01173467 1.0
Si Si10 1 0.00000000 0.00000000 0.22789600 1.0
Si Si11 1 0.66666667 0.33333333 0.10543733 1.0
Si Si12 1 0.00000000 0.00000000 0.58379700 1.0
Si Si13 1 0.00000000 0.00000000 0.41620300 1.0
Si Si14 1 0.00000000 0.00000000 0.65493200 1.0
Si Si15 1 0.00000000 0.00000000 0.34506800 1.0
Si Si16 1 0.66666667 0.33333333 0.56122933 1.0
Si Si17 1 0.33333333 0.66666667 0.43877067 1.0
H H18 1 0.33333333 0.66666667 0.84984467 1.0
H H19 1 0.00000000 0.00000000 0.81682200 1.0
H H20 1 0.00000000 0.00000000 0.18317800 1.0
H H21 1 0.66666667 0.33333333 0.15015533 1.0
H H22 1 0.66666667 0.33333333 0.51651133 1.0
H H23 1 0.33333333 0.66666667 0.48348867 1.0
| [
[
3.3123940663836007,
1.950167960525312,
3.6089406369574086
],
[
2.3614858377330714,
1.3903219024327231,
9.134921922915918
],
[
3.71600551336294,
2.187793706926832,
1.263446891497202
],
[
1.957874390753732,
1.1526961560312032,
11.480415668376128
],
[
... | [
[
3.820294615278216,
0,
0.6573948199366626
],
[
1.8535852888384559,
3.340489862958035,
0.6573948199366627
],
[
0,
0,
11.42907292
]
] | [
14,
14,
14,
14,
14,
14,
1,
1
] | [
1,
1,
1
] | 0.003312 | 0.9481 | 0.044167 | 166 | 166 | [
"H",
"Si"
] |
mp-1225686 | mp-1225686 | DyGaCo4 | # generated using pymatgen
data_DyGaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98480202
_cell_length_b 4.98480202
_cell_length_c 4.01286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.20691374
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaCo4
_chemical_formula_sum 'Dy1 Ga1 Co4'
_cell_volume 85.28451211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.18396800 0.81603200 0.00000000 1
Co Co3 1 0.81603200 0.18396800 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_DyGaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89359200
_cell_length_b 8.68595200
_cell_length_c 4.01286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaCo4
_chemical_formula_sum 'Dy2 Ga2 Co8'
_cell_volume 170.56902407
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.50000000 0.31603200 0.00000000 1.0
Co Co5 1 0.00000000 0.18396800 0.00000000 1.0
Co Co6 1 0.25000000 0.25000000 0.50000000 1.0
Co Co7 1 0.75000000 0.25000000 0.50000000 1.0
Co Co8 1 0.00000000 0.81603200 0.00000000 1.0
Co Co9 1 0.50000000 0.68396800 0.00000000 1.0
Co Co10 1 0.75000000 0.75000000 0.50000000 1.0
Co Co11 1 0.25000000 0.75000000 0.50000000 1.0
| [
[
8.161570209623753e-16,
2.1317549328320093,
3.7837892943650924
],
[
2.0064345,
0,
1.2285867940619102e-16
],
[
1.3320204922599382e-15,
3.479160482697541,
1.1905842709186696
],
[
4.012869,
0.7843493829664783,
1.392192297811514
],
[
2.0064345,
5.... | [
[
4.012869,
0,
2.4571735881238204e-16
],
[
1.6323140419247506e-15,
4.263509865664019,
-2.4020254512698163
],
[
0,
0,
4.984802020000001
]
] | [
66,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.236421 | 0 | 0.022822 | 65 | 65 | [
"Co",
"Dy",
"Ga"
] |
mp-558749 | mp-558749 | RbMnF3 | # generated using pymatgen
data_RbMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31233400
_cell_length_b 4.31233400
_cell_length_c 4.31233400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnF3
_chemical_formula_sum 'Rb1 Mn1 F3'
_cell_volume 80.19313130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.50000000 1
F F3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_RbMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31233400
_cell_length_b 4.31233400
_cell_length_c 4.31233400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnF3
_chemical_formula_sum 'Rb1 Mn1 F3'
_cell_volume 80.19313130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.50000000 0.00000000 0.50000000 1.0
F F3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.156167,
2.156167,
2.1561670000000004
],
[
2.156167,
0,
2.156167
],
[
2.156167,
2.156167,
2.6405430149771513e-16
],
[
-1.3202715074885756e-16,
2.156167,
2.156167
]
] | [
[
4.312334,
0,
2.6405430149771513e-16
],
[
-2.6405430149771513e-16,
4.312334,
2.6405430149771513e-16
],
[
0,
0,
4.312334
]
] | [
37,
25,
9,
9,
9
] | [
1,
1,
1
] | -3.014907 | 3.4282 | 0 | 221 | 221 | [
"F",
"Mn",
"Rb"
] |
mp-20103 | mp-20103 | TmInPt | # generated using pymatgen
data_TmInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65156554
_cell_length_b 7.65156554
_cell_length_c 3.81246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999600
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInPt
_chemical_formula_sum 'Tm3 In3 Pt3'
_cell_volume 193.30224217
_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
Tm Tm0 1 0.40457200 0.40457200 0.50000000 1
Tm Tm1 1 0.59542800 0.00000000 0.50000000 1
Tm Tm2 1 0.00000000 0.59542800 0.50000000 1
In In3 1 0.00000000 0.26287400 0.00000000 1
In In4 1 0.73712600 0.73712600 0.00000000 1
In In5 1 0.26287400 0.00000000 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.00000000 0.00000000 0.50000000 1
Pt Pt8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_TmInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65156554
_cell_length_b 7.65156554
_cell_length_c 3.81246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInPt
_chemical_formula_sum 'Tm3 In3 Pt3'
_cell_volume 193.30223453
_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
Tm Tm0 1 0.40457200 0.40457200 0.50000000 1.0
Tm Tm1 1 0.59542800 0.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.59542800 0.50000000 1.0
In In3 1 0.00000000 0.26287400 0.00000000 1.0
In In4 1 0.73712600 0.73712600 0.00000000 1.0
In In5 1 0.26287400 0.00000000 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.9062315000000016,
3.945574110826382,
-2.2779784586285903
],
[
1.9062315000000012,
2.680876292625223,
1.547804399663972
],
[
1.9062315,
5.1669472149612754e-17,
4.555956366351119
],
[
3.812463000000003,
6.626450403451604,
-1.814385592851539
],
[
... | [
[
3.812463,
0,
2.334460304908858e-16
],
[
2.5369820599646666e-15,
6.626450403451604,
-3.825783232613499
],
[
0,
0,
7.65156554
]
] | [
69,
69,
69,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.994431 | 0 | 0 | 189 | 189 | [
"In",
"Pt",
"Tm"
] |
mp-30363 | mp-30363 | BaAu2 | # generated using pymatgen
data_BaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90629962
_cell_length_b 4.90629962
_cell_length_c 4.24467500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999488
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAu2
_chemical_formula_sum 'Ba1 Au2'
_cell_volume 88.48776589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66666700 0.33333300 0.50000000 1
Au Au2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_BaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90629962
_cell_length_b 4.90629962
_cell_length_c 4.24467500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAu2
_chemical_formula_sum 'Ba1 Au2'
_cell_volume 88.48776131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.66666667 0.33333333 0.50000000 1.0
Au Au2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1223375000000004,
1.4163267762378309,
2.45314968343583
],
[
2.122337500000001,
2.8326535524756626,
-2.531283435144693e-7
]
] | [
[
4.244675,
0,
2.599113826085396e-16
],
[
1.6267513088868822e-15,
4.248980328713493,
-2.453150189692515
],
[
0,
0,
4.906299620000001
]
] | [
56,
79,
79
] | [
1,
1,
1
] | -0.740446 | 0 | 0 | 191 | 191 | [
"Ba",
"Au"
] |
mp-20761 | mp-20761 | LaCoGe | # generated using pymatgen
data_LaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18943500
_cell_length_b 4.18943500
_cell_length_c 7.05885200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoGe
_chemical_formula_sum 'La2 Co2 Ge2'
_cell_volume 123.89249230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.31063700 1
La La1 1 0.00000000 0.50000000 0.68936300 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.00000000 0.50000000 0.17619400 1
Ge Ge5 1 0.50000000 0.00000000 0.82380600 1
| # generated using pymatgen
data_LaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18943500
_cell_length_b 4.18943500
_cell_length_c 7.05885200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoGe
_chemical_formula_sum 'La2 Co2 Ge2'
_cell_volume 123.89249230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.31063700 1.0
La La1 1 0.00000000 0.50000000 0.68936300 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.17619400 1.0
Ge Ge5 1 0.50000000 0.00000000 0.82380600 1.0
| [
[
2.0947175,
0,
2.1927406087240002
],
[
-1.2826445407464727e-16,
2.0947175,
4.866111391276
],
[
2.0947175,
2.0947175,
2.5652890814929455e-16
],
[
0,
0,
0
],
[
-1.2826445407464727e-16,
2.0947175,
1.243727369288
],
[
2.0947175,
0,... | [
[
4.189435,
0,
2.5652890814929455e-16
],
[
-2.5652890814929455e-16,
4.189435,
2.5652890814929455e-16
],
[
0,
0,
7.058852
]
] | [
57,
57,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.617813 | 0 | 0 | 129 | 129 | [
"La",
"Co",
"Ge"
] |
mp-1101190 | mp-1101190 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17608500
_cell_length_b 4.93471300
_cell_length_c 10.39217928
_cell_angle_alpha 65.86856701
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V4 F16'
_cell_volume 289.04604395
_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 0.32724400 0.00235500 0.24942400 1
V V1 1 0.82724400 0.99764500 0.25057600 1
V V2 1 0.17275600 0.00235500 0.74942400 1
V V3 1 0.67275600 0.99764500 0.75057600 1
F F4 1 0.16670200 0.83009400 0.62978900 1
F F5 1 0.58613000 0.24100900 0.14509500 1
F F6 1 0.06969600 0.23525500 0.14229700 1
F F7 1 0.67522700 0.77618000 0.65252000 1
F F8 1 0.17522700 0.22382000 0.84748000 1
F F9 1 0.56969600 0.76474500 0.35770300 1
F F10 1 0.08613000 0.75899100 0.35490500 1
F F11 1 0.66670200 0.16990600 0.87021100 1
F F12 1 0.33329800 0.83009400 0.12978900 1
F F13 1 0.91387000 0.24100900 0.64509500 1
F F14 1 0.43030400 0.23525500 0.64229700 1
F F15 1 0.82477300 0.77618000 0.15252000 1
F F16 1 0.32477300 0.22382000 0.34748000 1
F F17 1 0.93030400 0.76474500 0.85770300 1
F F18 1 0.41387000 0.75899100 0.85490500 1
F F19 1 0.83329800 0.16990600 0.37021100 1
| # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93471300
_cell_length_b 6.17608500
_cell_length_c 10.39217928
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.13143299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V4 F16'
_cell_volume 289.04604405
_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 0.00235500 0.17275600 0.25057600 1.0
V V1 1 0.99764500 0.67275600 0.24942400 1.0
V V2 1 0.00235500 0.32724400 0.75057600 1.0
V V3 1 0.99764500 0.82724400 0.74942400 1.0
F F4 1 0.83009400 0.33329800 0.87021100 1.0
F F5 1 0.24100900 0.91387000 0.35490500 1.0
F F6 1 0.23525500 0.43030400 0.35770300 1.0
F F7 1 0.77618000 0.82477300 0.84748000 1.0
F F8 1 0.22382000 0.32477300 0.65252000 1.0
F F9 1 0.76474500 0.93030400 0.14229700 1.0
F F10 1 0.75899100 0.41387000 0.14509500 1.0
F F11 1 0.16990600 0.83329800 0.62978900 1.0
F F12 1 0.83009400 0.16670200 0.37021100 1.0
F F13 1 0.24100900 0.58613000 0.85490500 1.0
F F14 1 0.23525500 0.06969600 0.85770300 1.0
F F15 1 0.77618000 0.67522700 0.34748000 1.0
F F16 1 0.22382000 0.17522700 0.15252000 1.0
F F17 1 0.76474500 0.56969600 0.64229700 1.0
F F18 1 0.75899100 0.08613000 0.64509500 1.0
F F19 1 0.16990600 0.66670200 0.12978900 1.0
| [
[
3.682632918648652,
4.154998240259999,
6.8706701739494624
],
[
3.7001448675575324,
1.06695574026,
6.858449247256638
],
[
1.221706989913257,
5.1091292597399995,
2.2942970335474295
],
[
1.2392189388221369,
2.0210867597399997,
2.2820761068546043
],
[
... | [
[
4.921851857470791,
0,
-0.3560430949763468
],
[
-3.7817613632559902e-16,
6.176085,
3.7817613632559902e-16
],
[
0,
0,
9.508789375780413
]
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.962313 | 2.7841 | 0.045181 | 14 | 14 | [
"F",
"V"
] |
mp-867883 | mp-867883 | La3Pb | # generated using pymatgen
data_La3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09022100
_cell_length_b 5.09022100
_cell_length_c 5.09022100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pb
_chemical_formula_sum 'La3 Pb1'
_cell_volume 131.88940682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_La3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09022100
_cell_length_b 5.09022100
_cell_length_c 5.09022100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pb
_chemical_formula_sum 'La3 Pb1'
_cell_volume 131.88940682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.5451105,
2.5451105,
3.1168614273013197e-16
],
[
2.5451105,
0,
2.5451105
],
[
-1.5584307136506599e-16,
2.5451105,
2.5451105
],
[
0,
0,
0
]
] | [
[
5.090221,
0,
3.1168614273013197e-16
],
[
-3.1168614273013197e-16,
5.090221,
3.1168614273013197e-16
],
[
0,
0,
5.090221
]
] | [
57,
57,
57,
82
] | [
1,
1,
1
] | -0.375848 | 0 | 0 | 221 | 221 | [
"La",
"Pb"
] |
mp-1223787 | mp-1223787 | InAg3 | # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08551579
_cell_length_b 3.08551579
_cell_length_c 9.47325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999555
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg3
_chemical_formula_sum 'In1 Ag3'
_cell_volume 78.10621804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Ag Ag1 1 0.33333300 0.66666700 0.50000000 1
Ag Ag2 1 0.66666700 0.33333300 0.25319500 1
Ag Ag3 1 0.66666700 0.33333300 0.74680500 1
| # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08551579
_cell_length_b 3.08551579
_cell_length_c 9.47325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg3
_chemical_formula_sum 'In1 Ag3'
_cell_volume 78.10621442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Ag Ag1 1 0.33333333 0.66666667 0.50000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.25319500 1.0
Ag Ag3 1 0.66666667 0.33333333 0.74680500 1.0
| [
[
1.5427579987685591,
0.8907116660024013,
6.456814807110901e-16
],
[
1.5427579987685591,
0.8907116660024013,
4.736629500000001
],
[
9.452719347553746e-16,
1.7814233320048025,
7.074677187495
],
[
9.452719347553746e-16,
1.7814233320048025,
2.3985818125050002... | [
[
3.085515997537117,
0,
8.740555451680822e-16
],
[
-1.5427579987685578,
2.6721349980072038,
1.8893335179710584e-16
],
[
0,
0,
9.473259
]
] | [
49,
47,
47,
47
] | [
1,
1,
1
] | 0.046174 | 0 | 0.079553 | 187 | 187 | [
"Ag",
"In"
] |
mp-5176 | mp-5176 | Y(SiNi)2 | # generated using pymatgen
data_Y(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54894728
_cell_length_b 5.54894728
_cell_length_c 5.54894728
_cell_angle_alpha 138.00680984
_cell_angle_beta 138.00680984
_cell_angle_gamma 60.89256915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiNi)2
_chemical_formula_sum 'Y1 Si2 Ni2'
_cell_volume 75.64419315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62689700 0.62689700 0.00000000 1
Si Si2 1 0.37310300 0.37310300 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Y(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97651400
_cell_length_b 3.97651400
_cell_length_c 9.56754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiNi)2
_chemical_formula_sum 'Y2 Si4 Ni4'
_cell_volume 151.28838632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87310300 1.0
Si Si3 1 0.00000000 0.00000000 0.62689700 1.0
Si Si4 1 0.00000000 0.00000000 0.37310300 1.0
Si Si5 1 0.50000000 0.50000000 0.12689700 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.9845269125816467,
2.3019560527594005,
-0.37815948299949903
],
[
1.181107813029812,
1.370028424370655,
3.077437664280221
],
[
0.5179858859834998,
2.753988357847543,
1.3496390906819238
],
[
2.647648839627959,
0.917996119282514,
... | [
[
3.712480316450188,
0,
-1.4248345494427666
],
[
-0.5468455908387295,
3.6719844771300565,
-1.4248345492765118
],
[
0,
0,
5.548947279999999
]
] | [
39,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.830699 | 0 | 0 | 139 | 139 | [
"Y",
"Si",
"Ni"
] |
mp-1221275 | mp-1221275 | Na2Zn3GeAs4 | # generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na2 Zn3 Ge1 As4'
_cell_volume 223.39434934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50828800 0.50828800 0.49233300 1
Na Na1 1 0.00420200 0.00420200 0.99414600 1
Zn Zn2 1 0.80264200 0.80264200 0.51840900 1
Zn Zn3 1 0.67249600 0.67249600 0.97860600 1
Zn Zn4 1 0.18102300 0.18102300 0.49969300 1
Ge Ge5 1 0.31339000 0.31339000 0.03038400 1
As As6 1 0.62797200 0.62797200 0.69941000 1
As As7 1 0.14720200 0.14720200 0.19008400 1
As As8 1 0.37016300 0.37016300 0.30156800 1
As As9 1 0.86673700 0.86673700 0.79536700 1
| # generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.66128600
_cell_length_b 4.13121600
_cell_length_c 7.17896092
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.28713504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na4 Zn6 Ge2 As8'
_cell_volume 446.78869884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00828800 0.50000000 0.50766700 1.0
Na Na1 1 0.00420200 0.00000000 0.00585400 1.0
Na Na2 1 0.50828800 0.00000000 0.50766700 1.0
Na Na3 1 0.50420200 0.50000000 0.00585400 1.0
Zn Zn4 1 0.30264200 0.50000000 0.48159100 1.0
Zn Zn5 1 0.17249600 0.50000000 0.02139400 1.0
Zn Zn6 1 0.18102300 0.00000000 0.50030700 1.0
Zn Zn7 1 0.80264200 0.00000000 0.48159100 1.0
Zn Zn8 1 0.67249600 0.00000000 0.02139400 1.0
Zn Zn9 1 0.68102300 0.50000000 0.50030700 1.0
Ge Ge10 1 0.31339000 0.00000000 0.96961600 1.0
Ge Ge11 1 0.81339000 0.50000000 0.96961600 1.0
As As12 1 0.12797200 0.50000000 0.30059000 1.0
As As13 1 0.14720200 0.00000000 0.80991600 1.0
As As14 1 0.37016300 0.00000000 0.69843200 1.0
As As15 1 0.36673700 0.50000000 0.20463300 1.0
As As16 1 0.62797200 0.00000000 0.30059000 1.0
As As17 1 0.64720200 0.50000000 0.80991600 1.0
As As18 1 0.87016300 0.50000000 0.69843200 1.0
As As19 1 0.86673700 0.00000000 0.20463300 1.0
| [
[
1.608317856249652,
3.1957640284611144,
6.486381681495543
],
[
3.259256576644886,
6.453063324697923,
4.5617439559319015
],
[
0.40877526029402533,
3.3650249612162866,
1.648599715483206
],
[
0.591005218389708,
6.352192221192197,
2.383537189079256
],
[
... | [
[
4.0097920696631295,
0,
-0.9942400096320764
],
[
-0.7380066375980174,
6.4910620016556155,
-2.9763971818981285
],
[
0,
0,
8.5829103
]
] | [
11,
11,
30,
30,
30,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.278449 | 0 | 0.042602 | 8 | 8 | [
"As",
"Ge",
"Na",
"Zn"
] |
mp-10314 | mp-10314 | Yb(ZnAs)2 | # generated using pymatgen
data_Yb(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18361263
_cell_length_b 4.18361263
_cell_length_c 6.96498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(ZnAs)2
_chemical_formula_sum 'Yb1 Zn2 As2'
_cell_volume 105.57314398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.66666700 0.33333300 0.63361200 1
Zn Zn2 1 0.33333300 0.66666700 0.36638800 1
As As3 1 0.66666700 0.33333300 0.25490400 1
As As4 1 0.33333300 0.66666700 0.74509600 1
| # generated using pymatgen
data_Yb(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18361263
_cell_length_b 4.18361263
_cell_length_c 6.96498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(ZnAs)2
_chemical_formula_sum 'Yb1 Zn2 As2'
_cell_volume 105.57315456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.66666667 0.33333333 0.63361200 1.0
Zn Zn2 1 0.33333333 0.66666667 0.36638800 1.0
As As3 1 0.66666667 0.33333333 0.25490400 1.0
As As4 1 0.33333333 0.66666667 0.74509600 1.0
| [
[
0,
0,
0
],
[
2.688794373947887e-16,
2.415409999568576,
2.551885458628001
],
[
2.0918059994559317,
1.2077049997842875,
4.413095541372002
],
[
2.688794373947887e-16,
2.415409999568576,
5.189579483176001
],
[
2.0918059994559317,
1.20770499978428... | [
[
4.1836119989118625,
0,
1.1851208256250988e-15
],
[
-2.091805999455931,
3.623114999352862,
2.56172390810097e-16
],
[
0,
0,
6.964981
]
] | [
70,
30,
30,
33,
33
] | [
1,
1,
1
] | -0.691232 | 0.4282 | 0 | 164 | 164 | [
"Yb",
"Zn",
"As"
] |
mp-1272954 | mp-1272954 | Ca2MnWO6 | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62075850
_cell_length_b 5.72751211
_cell_length_c 9.73754029
_cell_angle_alpha 106.48996845
_cell_angle_beta 90.02798005
_cell_angle_gamma 60.64733058
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnWO6
_chemical_formula_sum 'Ca4 Mn2 W2 O12'
_cell_volume 258.36670505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60006600 0.81568100 0.13965600 1
Ca Ca1 1 0.10024500 0.81517200 0.63950900 1
Ca Ca2 1 0.35242400 0.31118100 0.88867600 1
Ca Ca3 1 0.85235800 0.31129200 0.38874800 1
Mn Mn4 1 0.25753100 0.50078800 0.25371800 1
Mn Mn5 1 0.75758300 0.50055900 0.75376500 1
W W6 1 0.51831900 0.97894900 0.50001100 1
W W7 1 0.01835600 0.97895800 0.00001500 1
O O8 1 0.69817900 0.19321700 0.56997700 1
O O9 1 0.19808500 0.19336700 0.06993400 1
O O10 1 0.37598100 0.71668700 0.43054400 1
O O11 1 0.87597900 0.71669400 0.93059100 1
O O12 1 0.31978200 0.19219800 0.37458600 1
O O13 1 0.81985200 0.19198100 0.87445800 1
O O14 1 0.21607400 0.19377300 0.66179900 1
O O15 1 0.71612700 0.19386700 0.16182100 1
O O16 1 0.82542800 0.71675000 0.33278000 1
O O17 1 0.32546000 0.71671100 0.83270100 1
O O18 1 0.74692300 0.71719900 0.60634100 1
O O19 1 0.24700900 0.71733800 0.10634300 1
| # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62061901
_cell_length_b 5.62061901
_cell_length_c 14.16164845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnWO6
_chemical_formula_sum 'Ca6 Mn3 W3 O18'
_cell_volume 387.44738802
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.39059333 1.0
Ca Ca1 1 0.66666667 0.33333333 0.55865667 1.0
Ca Ca2 1 0.00000000 0.00000000 0.72392667 1.0
Ca Ca3 1 0.33333333 0.66666667 0.89199000 1.0
Ca Ca4 1 0.66666667 0.33333333 0.05726000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.22532333 1.0
Mn Mn6 1 0.00000000 0.00000000 0.49551100 1.0
Mn Mn7 1 0.66666667 0.33333333 0.82884433 1.0
Mn Mn8 1 0.33333333 0.66666667 0.16217767 1.0
W W9 1 0.66666667 0.33333333 0.33608433 1.0
W W10 1 0.33333333 0.66666667 0.66941767 1.0
W W11 1 0.00000000 0.00000000 0.00275100 1.0
O O12 1 0.26511150 0.91944000 0.59797150 1.0
O O13 1 0.71835367 0.08560833 0.42350533 1.0
O O14 1 0.65432850 0.73488850 0.59797150 1.0
O O15 1 0.08056000 0.34567150 0.59797150 1.0
O O16 1 0.91439167 0.63274533 0.42350533 1.0
O O17 1 0.36725467 0.28164633 0.42350533 1.0
O O18 1 0.93177817 0.25277333 0.93130483 1.0
O O19 1 0.38502033 0.41894167 0.75683867 1.0
O O20 1 0.32099517 0.06822183 0.93130483 1.0
O O21 1 0.74722667 0.67900483 0.93130483 1.0
O O22 1 0.58105833 0.96607867 0.75683867 1.0
O O23 1 0.03392133 0.61497967 0.75683867 1.0
O O24 1 0.59844483 0.58610667 0.26463817 1.0
O O25 1 0.05168700 0.75227500 0.09017200 1.0
O O26 1 0.98766183 0.40155517 0.26463817 1.0
O O27 1 0.41389333 0.01233817 0.26463817 1.0
O O28 1 0.24772500 0.29941200 0.09017200 1.0
O O29 1 0.70058800 0.94831300 0.09017200 1.0
| [
[
2.7652677881693015,
0.8700866609442215,
1.6606584258058235
],
[
5.576069218389279,
0.8724894198047871,
6.530196594395013
],
[
5.573204146740513,
3.25160305614146,
9.775136328078785
],
[
2.7628846536567098,
3.2510790753290375,
4.905514578239966
],
[
... | [
[
5.620757829781164,
0,
0.00274486356505867
],
[
2.8067406305025635,
4.720547859657558,
1.625739803278855
],
[
0,
0,
9.73754029
]
] | [
20,
20,
20,
20,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.75696 | 2.6787 | 0.020585 | 146 | 146 | [
"Ca",
"Mn",
"O",
"W"
] |
mp-1189617 | mp-1189617 | Gd3Cu3Sb4 | # generated using pymatgen
data_Gd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37332943
_cell_length_b 8.37332943
_cell_length_c 8.37332943
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Cu3Sb4
_chemical_formula_sum 'Gd6 Cu6 Sb8'
_cell_volume 451.93153095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.87500000 0.25000000 0.12500000 1
Gd Gd1 1 0.62500000 0.75000000 0.37500000 1
Gd Gd2 1 0.25000000 0.12500000 0.87500000 1
Gd Gd3 1 0.75000000 0.37500000 0.62500000 1
Gd Gd4 1 0.12500000 0.87500000 0.25000000 1
Gd Gd5 1 0.37500000 0.62500000 0.75000000 1
Cu Cu6 1 0.37500000 0.25000000 0.62500000 1
Cu Cu7 1 0.12500000 0.75000000 0.87500000 1
Cu Cu8 1 0.25000000 0.62500000 0.37500000 1
Cu Cu9 1 0.75000000 0.87500000 0.12500000 1
Cu Cu10 1 0.62500000 0.37500000 0.25000000 1
Cu Cu11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.65905700 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.65905700 1
Sb Sb14 1 0.00000000 0.65905700 0.50000000 1
Sb Sb15 1 0.84094300 0.84094300 0.84094300 1
Sb Sb16 1 0.50000000 0.00000000 0.15905700 1
Sb Sb17 1 0.15905700 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.15905700 0.50000000 1
Sb Sb19 1 0.34094300 0.34094300 0.34094300 1
| # generated using pymatgen
data_Gd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66868800
_cell_length_b 9.66868800
_cell_length_c 9.66868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Cu3Sb4
_chemical_formula_sum 'Gd12 Cu12 Sb16'
_cell_volume 903.86306229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.37500000 0.50000000 0.75000000 1.0
Gd Gd1 1 0.12500000 0.50000000 0.25000000 1.0
Gd Gd2 1 0.50000000 0.75000000 0.37500000 1.0
Gd Gd3 1 0.50000000 0.25000000 0.12500000 1.0
Gd Gd4 1 0.75000000 0.37500000 0.50000000 1.0
Gd Gd5 1 0.25000000 0.12500000 0.50000000 1.0
Gd Gd6 1 0.87500000 0.00000000 0.25000000 1.0
Gd Gd7 1 0.62500000 0.00000000 0.75000000 1.0
Gd Gd8 1 0.00000000 0.25000000 0.87500000 1.0
Gd Gd9 1 0.00000000 0.75000000 0.62500000 1.0
Gd Gd10 1 0.25000000 0.87500000 0.00000000 1.0
Gd Gd11 1 0.75000000 0.62500000 0.00000000 1.0
Cu Cu12 1 0.37500000 0.00000000 0.25000000 1.0
Cu Cu13 1 0.12500000 0.00000000 0.75000000 1.0
Cu Cu14 1 0.00000000 0.25000000 0.37500000 1.0
Cu Cu15 1 0.00000000 0.75000000 0.12500000 1.0
Cu Cu16 1 0.25000000 0.37500000 0.00000000 1.0
Cu Cu17 1 0.75000000 0.12500000 0.00000000 1.0
Cu Cu18 1 0.87500000 0.50000000 0.75000000 1.0
Cu Cu19 1 0.62500000 0.50000000 0.25000000 1.0
Cu Cu20 1 0.50000000 0.75000000 0.87500000 1.0
Cu Cu21 1 0.50000000 0.25000000 0.62500000 1.0
Cu Cu22 1 0.75000000 0.87500000 0.50000000 1.0
Cu Cu23 1 0.25000000 0.62500000 0.50000000 1.0
Sb Sb24 1 0.07952850 0.57952850 0.92047150 1.0
Sb Sb25 1 0.57952850 0.92047150 0.07952850 1.0
Sb Sb26 1 0.92047150 0.07952850 0.57952850 1.0
Sb Sb27 1 0.42047150 0.42047150 0.42047150 1.0
Sb Sb28 1 0.32952850 0.17047150 0.82952850 1.0
Sb Sb29 1 0.82952850 0.32952850 0.17047150 1.0
Sb Sb30 1 0.17047150 0.82952850 0.32952850 1.0
Sb Sb31 1 0.17047150 0.17047150 0.17047150 1.0
Sb Sb32 1 0.57952850 0.07952850 0.42047150 1.0
Sb Sb33 1 0.07952850 0.42047150 0.57952850 1.0
Sb Sb34 1 0.42047150 0.57952850 0.07952850 1.0
Sb Sb35 1 0.92047150 0.92047150 0.92047150 1.0
Sb Sb36 1 0.82952850 0.67047150 0.32952850 1.0
Sb Sb37 1 0.32952850 0.82952850 0.67047150 1.0
Sb Sb38 1 0.67047150 0.32952850 0.82952850 1.0
Sb Sb39 1 0.67047150 0.67047150 0.67047150 1.0
| [
[
6.414241190727908,
0.8545993562983819,
3.488887261494539
],
[
3.453822179622719,
2.563798068895146,
-0.697777453041402
],
[
-2.1032627820277743e-16,
1.709198712596765,
2.093332357500001
],
[
-1.0516313910138872e-16,
5.127596137790291,
-2.0933323574999987... | [
[
7.894450696280502,
0,
-2.7911098112374915
],
[
-3.9472253481402517,
6.8367948503870535,
-2.7911098093812545
],
[
0,
0,
8.37332943
]
] | [
64,
64,
64,
64,
64,
64,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.827454 | 0.3542 | 0 | 220 | 220 | [
"Cu",
"Gd",
"Sb"
] |
mp-4226 | mp-4226 | LiCrS2 | # generated using pymatgen
data_LiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50817640
_cell_length_b 3.50817640
_cell_length_c 5.97929500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrS2
_chemical_formula_sum 'Li1 Cr1 S2'
_cell_volume 63.72992757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.77837700 1
S S3 1 0.33333300 0.66666700 0.22162300 1
| # generated using pymatgen
data_LiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50817640
_cell_length_b 3.50817640
_cell_length_c 5.97929500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrS2
_chemical_formula_sum 'Li1 Cr1 S2'
_cell_volume 63.72993239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.77837700 1.0
S S3 1 0.33333333 0.66666667 0.22162300 1.0
| [
[
0,
0,
2.9896475
],
[
0,
0,
0
],
[
6.49142961443938e-17,
2.0254466660535164,
1.3251492957850004
],
[
1.7540879995614607,
1.0127233330267582,
4.654145704215001
]
] | [
[
3.5081759991229204,
0,
9.937853791412984e-16
],
[
-1.7540879995614598,
3.038169999080275,
2.1481384995521423e-16
],
[
0,
0,
5.979295
]
] | [
3,
24,
16,
16
] | [
1,
1,
1
] | -1.253142 | 0.7271 | 0 | 164 | 164 | [
"Li",
"Cr",
"S"
] |
mp-643063 | mp-643063 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47030090
_cell_length_b 3.47030090
_cell_length_c 26.57218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001719
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 277.13548614
_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 0.66666700 0.33333300 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.66666700 0.33333300 0.74951400 1
Nb Nb3 1 0.66666700 0.33333300 0.25048600 1
Se Se4 1 0.66666700 0.33333300 0.93631400 1
Se Se5 1 0.66666700 0.33333300 0.06368600 1
Se Se6 1 0.00000000 0.00000000 0.68564400 1
Se Se7 1 0.00000000 0.00000000 0.31435600 1
Se Se8 1 0.33333300 0.66666700 0.81337700 1
Se Se9 1 0.33333300 0.66666700 0.18662300 1
Se Se10 1 0.33333300 0.66666700 0.56394000 1
Se Se11 1 0.33333300 0.66666700 0.43606000 1
| # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47030090
_cell_length_b 3.47030090
_cell_length_c 26.57218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 277.13553387
_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 0.66666667 0.33333333 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.66666667 0.33333333 0.74951400 1.0
Nb Nb3 1 0.66666667 0.33333333 0.25048600 1.0
Se Se4 1 0.66666667 0.33333333 0.93631400 1.0
Se Se5 1 0.66666667 0.33333333 0.06368600 1.0
Se Se6 1 0.00000000 0.00000000 0.68564400 1.0
Se Se7 1 0.00000000 0.00000000 0.31435600 1.0
Se Se8 1 0.33333333 0.66666667 0.81337700 1.0
Se Se9 1 0.33333333 0.66666667 0.18662300 1.0
Se Se10 1 0.33333333 0.66666667 0.56394000 1.0
Se Se11 1 0.33333333 0.66666667 0.43606000 1.0
| [
[
-7.205458451499086e-16,
2.0035793323118045,
13.286094
],
[
0,
0,
0
],
[
-7.205458451499086e-16,
2.0035793323118045,
6.655961083368
],
[
-7.205458451499086e-16,
2.0035793323118045,
19.916226916632002
],
[
-7.205458451499086e-16,
2.003579332311... | [
[
3.470299998322926,
0,
9.830559813503127e-16
],
[
-1.7351499991614634,
3.0053689984677066,
2.1249464446315896e-16
],
[
0,
0,
26.572188
]
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.138779 | 0 | 0.017225 | 187 | 187 | [
"Nb",
"Se"
] |
mp-13053 | mp-13053 | SrSi | # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05866100
_cell_length_b 6.13872700
_cell_length_c 8.90659200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi
_chemical_formula_sum 'Sr4 Si4'
_cell_volume 221.90784535
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.39200600 0.68054600 1
Sr Sr1 1 0.75000000 0.60799400 0.31945400 1
Sr Sr2 1 0.75000000 0.89200600 0.81945400 1
Sr Sr3 1 0.25000000 0.10799400 0.18054600 1
Si Si4 1 0.25000000 0.89291600 0.53192900 1
Si Si5 1 0.75000000 0.10708400 0.46807100 1
Si Si6 1 0.75000000 0.39291600 0.96807100 1
Si Si7 1 0.25000000 0.60708400 0.03192900 1
| # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05866100
_cell_length_b 6.13872700
_cell_length_c 8.90659200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi
_chemical_formula_sum 'Sr4 Si4'
_cell_volume 221.90784535
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.39200600 0.68054600 1.0
Sr Sr1 1 0.75000000 0.60799400 0.31945400 1.0
Sr Sr2 1 0.75000000 0.89200600 0.81945400 1.0
Sr Sr3 1 0.25000000 0.10799400 0.18054600 1.0
Si Si4 1 0.25000000 0.89291600 0.53192900 1.0
Si Si5 1 0.75000000 0.10708400 0.46807100 1.0
Si Si6 1 0.75000000 0.39291600 0.96807100 1.0
Si Si7 1 0.25000000 0.60708400 0.03192900 1.0
| [
[
1.0146652499999997,
2.406417816362,
6.061345559232
],
[
3.0439957499999992,
3.7323091836380002,
2.8452464407680007
],
[
3.0439957499999992,
5.475781316362,
7.298542440768
],
[
1.01466525,
0.6629456836380001,
1.608049559232
],
[
1.0146652499999995... | [
[
4.058661,
0,
2.4852131012370976e-16
],
[
-3.7588861856947173e-16,
6.138727,
3.7588861856947173e-16
],
[
0,
0,
8.906592
]
] | [
38,
38,
38,
38,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.424002 | 0 | 0.00596 | 62 | 62 | [
"Sr",
"Si"
] |
mp-1210487 | mp-1210487 | Nd(BrO2)3 | # generated using pymatgen
data_Nd(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46183000
_cell_length_b 5.91740199
_cell_length_c 11.27272316
_cell_angle_alpha 77.41406799
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(BrO2)3
_chemical_formula_sum 'Nd2 Br6 O12'
_cell_volume 420.68017105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32225800 0.25000000 0.75000000 1
Nd Nd1 1 0.67774200 0.75000000 0.25000000 1
Br Br2 1 0.20398000 0.74214800 0.45221700 1
Br Br3 1 0.79602000 0.25785200 0.54778300 1
Br Br4 1 0.20398000 0.75785200 0.04778300 1
Br Br5 1 0.79602000 0.24214800 0.95221700 1
Br Br6 1 0.91236100 0.75000000 0.75000000 1
Br Br7 1 0.08763900 0.25000000 0.25000000 1
O O8 1 0.06959700 0.99091400 0.69434200 1
O O9 1 0.93040400 0.00908600 0.30565800 1
O O10 1 0.06959700 0.50908600 0.80565800 1
O O11 1 0.93040400 0.49091400 0.19434200 1
O O12 1 0.58918500 0.38008100 0.86250100 1
O O13 1 0.41081500 0.61991900 0.13749900 1
O O14 1 0.58918500 0.11991900 0.63749900 1
O O15 1 0.41081500 0.88008100 0.36250100 1
O O16 1 0.29220300 0.98231900 0.93305200 1
O O17 1 0.70779700 0.01768100 0.06694800 1
O O18 1 0.29220300 0.51768100 0.56694800 1
O O19 1 0.70779700 0.48231900 0.43305200 1
| # generated using pymatgen
data_Nd(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91740199
_cell_length_b 6.46183000
_cell_length_c 11.53339977
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.46288862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(BrO2)3
_chemical_formula_sum 'Nd2 Br6 O12'
_cell_volume 420.68017146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.32225800 0.75000000 1.0
Nd Nd1 1 0.00000000 0.67774200 0.25000000 1.0
Br Br2 1 0.80563500 0.20398000 0.04778300 1.0
Br Br3 1 0.19436500 0.79602000 0.95221700 1.0
Br Br4 1 0.19436500 0.20398000 0.45221700 1.0
Br Br5 1 0.80563500 0.79602000 0.54778300 1.0
Br Br6 1 0.50000000 0.91236100 0.75000000 1.0
Br Br7 1 0.50000000 0.08763900 0.25000000 1.0
O O8 1 0.31474400 0.06959700 0.80565800 1.0
O O9 1 0.68525600 0.93040300 0.19434200 1.0
O O10 1 0.68525600 0.06959700 0.69434200 1.0
O O11 1 0.31474400 0.93040300 0.30565800 1.0
O O12 1 0.75741800 0.58918500 0.63749900 1.0
O O13 1 0.24258200 0.41081500 0.36250100 1.0
O O14 1 0.24258200 0.58918500 0.86250100 1.0
O O15 1 0.75741800 0.41081500 0.13749900 1.0
O O16 1 0.08462900 0.29220300 0.56694800 1.0
O O17 1 0.91537100 0.70779700 0.43305200 1.0
O O18 1 0.91537100 0.29220300 0.93305200 1.0
O O19 1 0.08462900 0.70779700 0.06694800 1.0
| [
[
1.4438021397222973,
2.0823764121399995,
2.4958249682954556
],
[
4.3314064191668935,
4.379453587859999,
7.487474904886367
],
[
4.286059481562495,
1.3180840834,
5.2180631972887435
],
[
1.4891490773266953,
5.143745916599999,
4.765236675893079
],
[
4... | [
[
5.775208558889191,
0,
-1.2894232868181774
],
[
-3.9567297130671706e-16,
6.46183,
3.9567297130671706e-16
],
[
0,
0,
11.27272316
]
] | [
60,
60,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.035651 | 1.7496 | 0.058785 | 13 | 13 | [
"Br",
"Nd",
"O"
] |
mp-1924 | mp-1924 | TbSi | # generated using pymatgen
data_TbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85003300
_cell_length_b 5.72780600
_cell_length_c 7.96277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi
_chemical_formula_sum 'Tb4 Si4'
_cell_volume 175.59702018
_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 0.25000000 0.38545000 0.67944700 1
Tb Tb1 1 0.75000000 0.61455000 0.32055300 1
Tb Tb2 1 0.75000000 0.88545000 0.82055300 1
Tb Tb3 1 0.25000000 0.11455000 0.17944700 1
Si Si4 1 0.25000000 0.87150900 0.53755700 1
Si Si5 1 0.75000000 0.12849100 0.46244300 1
Si Si6 1 0.75000000 0.37150900 0.96244300 1
Si Si7 1 0.25000000 0.62849100 0.03755700 1
| # generated using pymatgen
data_TbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85003300
_cell_length_b 5.72780600
_cell_length_c 7.96277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi
_chemical_formula_sum 'Tb4 Si4'
_cell_volume 175.59702018
_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 0.25000000 0.38545000 0.67944700 1.0
Tb Tb1 1 0.75000000 0.61455000 0.32055300 1.0
Tb Tb2 1 0.75000000 0.88545000 0.82055300 1.0
Tb Tb3 1 0.25000000 0.11455000 0.17944700 1.0
Si Si4 1 0.25000000 0.87150900 0.53755700 1.0
Si Si5 1 0.75000000 0.12849100 0.46244300 1.0
Si Si6 1 0.75000000 0.37150900 0.96244300 1.0
Si Si7 1 0.25000000 0.62849100 0.03755700 1.0
| [
[
0.9625082499999998,
2.2077828227,
5.410282905978
],
[
2.88752475,
3.5200231773,
2.5524910940220003
],
[
2.8875247499999994,
5.0716858227,
6.533878094022
],
[
0.96250825,
0.6561201773,
1.428895905978
],
[
0.9625082499999996,
4.991834479254,
... | [
[
3.850033,
0,
2.3574652950308406e-16
],
[
-3.5072696420185024e-16,
5.727806,
3.5072696420185024e-16
],
[
0,
0,
7.962774
]
] | [
65,
65,
65,
65,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.789088 | 0 | 0 | 62 | 62 | [
"Si",
"Tb"
] |
mp-29231 | mp-29231 | Mo3S3Br | # generated using pymatgen
data_Mo3S3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56415841
_cell_length_b 6.56415841
_cell_length_c 6.56415790
_cell_angle_alpha 94.20850875
_cell_angle_beta 94.20850875
_cell_angle_gamma 94.20849828
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3S3Br
_chemical_formula_sum 'Mo6 S6 Br2'
_cell_volume 280.43071346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54936200 0.40826300 0.22037500 1
Mo Mo1 1 0.40826300 0.22037500 0.54936200 1
Mo Mo2 1 0.22037500 0.54936200 0.40826300 1
Mo Mo3 1 0.45063800 0.59173700 0.77962500 1
Mo Mo4 1 0.59173700 0.77962500 0.45063800 1
Mo Mo5 1 0.77962500 0.45063800 0.59173700 1
S S6 1 0.71744000 0.13447500 0.37735700 1
S S7 1 0.13447500 0.37735700 0.71744000 1
S S8 1 0.37735700 0.71744000 0.13447500 1
S S9 1 0.28256000 0.86552500 0.62264300 1
S S10 1 0.86552500 0.62264300 0.28256000 1
S S11 1 0.62264300 0.28256000 0.86552500 1
Br Br12 1 0.19067700 0.19067700 0.19067700 1
Br Br13 1 0.80932300 0.80932300 0.80932300 1
| # generated using pymatgen
data_Mo3S3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61771821
_cell_length_b 9.61771821
_cell_length_c 10.50200197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3S3Br
_chemical_formula_sum 'Mo18 S18 Br6'
_cell_volume 841.29212665
_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
Mo Mo0 1 0.15669533 0.17229167 0.39266667 1.0
Mo Mo1 1 0.01559633 0.84330467 0.39266667 1.0
Mo Mo2 1 0.82770833 0.98440367 0.39266667 1.0
Mo Mo3 1 0.84330467 0.82770833 0.60733333 1.0
Mo Mo4 1 0.98440367 0.15669533 0.60733333 1.0
Mo Mo5 1 0.17229167 0.01559633 0.60733333 1.0
Mo Mo6 1 0.82336200 0.50562500 0.72600000 1.0
Mo Mo7 1 0.68226300 0.17663800 0.72600000 1.0
Mo Mo8 1 0.49437500 0.31773700 0.72600000 1.0
Mo Mo9 1 0.50997133 0.16104167 0.94066667 1.0
Mo Mo10 1 0.65107033 0.49002867 0.94066667 1.0
Mo Mo11 1 0.83895833 0.34892967 0.94066667 1.0
Mo Mo12 1 0.49002867 0.83895833 0.05933333 1.0
Mo Mo13 1 0.34892967 0.50997133 0.05933333 1.0
Mo Mo14 1 0.16104167 0.65107033 0.05933333 1.0
Mo Mo15 1 0.17663800 0.49437500 0.27400000 1.0
Mo Mo16 1 0.31773700 0.82336200 0.27400000 1.0
Mo Mo17 1 0.50562500 0.68226300 0.27400000 1.0
S S18 1 0.30768267 0.03240033 0.40975733 1.0
S S19 1 0.72471767 0.69231733 0.40975733 1.0
S S20 1 0.96759967 0.27528233 0.40975733 1.0
S S21 1 0.69231733 0.96759967 0.59024267 1.0
S S22 1 0.27528233 0.30768267 0.59024267 1.0
S S23 1 0.03240033 0.72471767 0.59024267 1.0
S S24 1 0.97434933 0.36573367 0.74309067 1.0
S S25 1 0.39138433 0.02565067 0.74309067 1.0
S S26 1 0.63426633 0.60861567 0.74309067 1.0
S S27 1 0.35898400 0.30093300 0.92357600 1.0
S S28 1 0.94194900 0.64101600 0.92357600 1.0
S S29 1 0.69906700 0.05805100 0.92357600 1.0
S S30 1 0.64101600 0.69906700 0.07642400 1.0
S S31 1 0.05805100 0.35898400 0.07642400 1.0
S S32 1 0.30093300 0.94194900 0.07642400 1.0
S S33 1 0.02565067 0.63426633 0.25690933 1.0
S S34 1 0.60861567 0.97434933 0.25690933 1.0
S S35 1 0.36573367 0.39138433 0.25690933 1.0
Br Br36 1 0.00000000 0.00000000 0.19067700 1.0
Br Br37 1 0.00000000 0.00000000 0.80932300 1.0
Br Br38 1 0.66666667 0.33333333 0.52401033 1.0
Br Br39 1 0.66666667 0.33333333 0.14265633 1.0
Br Br40 1 0.33333333 0.66666667 0.85734367 1.0
Br Br41 1 0.33333333 0.66666667 0.47598967 1.0
| [
[
3.640140601164101,
2.9408165401925723,
4.615449427255492
],
[
4.796986364769208,
3.86161388308117,
2.2974474184854454
],
[
2.545872677038363,
5.08775135507355,
3.291613648261834
],
[
2.3878504213230953,
3.585079057144031,
0.9852698339974015
],
[
... | [
[
6.546458747209518,
0,
-0.48171931937355333
],
[
-0.5184677247223215,
6.5258955973366035,
-0.48171931937355333
],
[
0,
0,
6.5641579
]
] | [
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | -0.977551 | 0 | 0.027137 | 148 | 148 | [
"Br",
"Mo",
"S"
] |
mp-1114583 | mp-1114583 | Rb2LiYCl6 | # generated using pymatgen
data_Rb2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41072938
_cell_length_b 7.41072938
_cell_length_c 7.41072938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiYCl6
_chemical_formula_sum 'Rb2 Li1 Y1 Cl6'
_cell_volume 287.78480896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 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
Cl Cl4 1 0.74828900 0.25171100 0.25171100 1
Cl Cl5 1 0.25171100 0.25171100 0.74828900 1
Cl Cl6 1 0.25171100 0.74828900 0.74828900 1
Cl Cl7 1 0.25171100 0.74828900 0.25171100 1
Cl Cl8 1 0.74828900 0.25171100 0.74828900 1
Cl Cl9 1 0.74828900 0.74828900 0.25171100 1
| # generated using pymatgen
data_Rb2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48035400
_cell_length_b 10.48035400
_cell_length_c 10.48035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiYCl6
_chemical_formula_sum 'Rb8 Li4 Y4 Cl24'
_cell_volume 1151.13923460
_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 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 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
Cl Cl16 1 0.00000000 0.25171100 0.00000000 1.0
Cl Cl17 1 0.75171100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74828900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75171100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24828900 1.0
Cl Cl21 1 0.74828900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75171100 0.50000000 1.0
Cl Cl23 1 0.75171100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24828900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25171100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74828900 1.0
Cl Cl27 1 0.74828900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25171100 0.50000000 1.0
Cl Cl29 1 0.25171100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74828900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25171100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74828900 1.0
Cl Cl33 1 0.24828900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75171100 0.00000000 1.0
Cl Cl35 1 0.25171100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24828900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75171100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24828900 1.0
Cl Cl39 1 0.24828900 0.50000000 0.00000000 1.0
| [
[
2.1392933012172346,
1.5127088002376603,
3.7053646899999992
],
[
6.417879903651705,
4.538126400712984,
11.11609407
],
[
4.278586602434471,
3.025417600475322,
7.41072938
],
[
0,
0,
0
],
[
3.2162606135026195,
4.527773421684157,
5.57072679296... | [
[
6.417879903651704,
0,
3.7053646899999997
],
[
2.139293301217236,
6.0508352009506465,
3.7053646899999992
],
[
0,
0,
7.410729380000001
]
] | [
37,
37,
3,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.461089 | 4.9785 | 0.004949 | 225 | 225 | [
"Cl",
"Li",
"Rb",
"Y"
] |
mp-1102677 | mp-1102677 | UGePd | # generated using pymatgen
data_UGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51563900
_cell_length_b 6.69312700
_cell_length_c 7.71707600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGePd
_chemical_formula_sum 'U4 Ge4 Pd4'
_cell_volume 233.23893959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.99571700 0.78339200 1
U U1 1 0.25000000 0.49571700 0.71660800 1
U U2 1 0.75000000 0.00428300 0.21660800 1
U U3 1 0.75000000 0.50428300 0.28339200 1
Ge Ge4 1 0.25000000 0.78477600 0.41180800 1
Ge Ge5 1 0.25000000 0.28477600 0.08819200 1
Ge Ge6 1 0.75000000 0.21522400 0.58819200 1
Ge Ge7 1 0.75000000 0.71522400 0.91180800 1
Pd Pd8 1 0.25000000 0.19807900 0.41889900 1
Pd Pd9 1 0.25000000 0.69807900 0.08110100 1
Pd Pd10 1 0.75000000 0.80192100 0.58110100 1
Pd Pd11 1 0.75000000 0.30192100 0.91889900 1
| # generated using pymatgen
data_UGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51563900
_cell_length_b 6.69312700
_cell_length_c 7.71707600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGePd
_chemical_formula_sum 'U4 Ge4 Pd4'
_cell_volume 233.23893959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.99571700 0.21660800 1.0
U U1 1 0.25000000 0.49571700 0.28339200 1.0
U U2 1 0.75000000 0.00428300 0.78339200 1.0
U U3 1 0.75000000 0.50428300 0.71660800 1.0
Ge Ge4 1 0.25000000 0.78477600 0.58819200 1.0
Ge Ge5 1 0.25000000 0.28477600 0.91180800 1.0
Ge Ge6 1 0.75000000 0.21522400 0.41180800 1.0
Ge Ge7 1 0.75000000 0.71522400 0.08819200 1.0
Pd Pd8 1 0.25000000 0.19807900 0.58110100 1.0
Pd Pd9 1 0.25000000 0.69807900 0.91889900 1.0
Pd Pd10 1 0.75000000 0.80192100 0.41889900 1.0
Pd Pd11 1 0.75000000 0.30192100 0.08110100 1.0
| [
[
1.1289097499999996,
6.664460337058999,
6.045495601792
],
[
1.1289097499999998,
3.317896837059,
5.530118398208
],
[
3.38672925,
0.028666662941,
1.671580398208
],
[
3.38672925,
3.375230162941,
2.1869576017920003
],
[
1.1289097499999998,
5.25260... | [
[
4.515639,
0,
2.7650314237274775e-16
],
[
-4.098358278418363e-16,
6.693127,
4.098358278418363e-16
],
[
0,
0,
7.717076
]
] | [
92,
92,
92,
92,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.461101 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"U"
] |
mp-1184152 | mp-1184152 | Dy2GaAg | # generated using pymatgen
data_Dy2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12270296
_cell_length_b 5.12270296
_cell_length_c 5.12270296
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2GaAg
_chemical_formula_sum 'Dy2 Ga1 Ag1'
_cell_volume 95.05665419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24459600
_cell_length_b 7.24459600
_cell_length_c 7.24459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2GaAg
_chemical_formula_sum 'Dy8 Ga4 Ag4'
_cell_volume 380.22661708
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4787969664672456,
1.045667362987084,
2.5613514799999986
],
[
4.436390899401738,
3.137002088961256,
7.684054439999998
],
[
0,
0,
0
],
[
2.957593932934492,
2.0913347259741704,
5.122702959999998
]
] | [
[
4.436390899401739,
0,
2.5613514799999995
],
[
1.4787969664672453,
4.182669451948342,
2.561351479999999
],
[
0,
0,
5.122702959999999
]
] | [
66,
66,
31,
47
] | [
1,
1,
1
] | -0.463639 | 0 | 0.01779 | 225 | 225 | [
"Ag",
"Dy",
"Ga"
] |
mp-1780 | mp-1780 | ScRh | # generated using pymatgen
data_ScRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23610100
_cell_length_b 3.23610100
_cell_length_c 3.23610100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRh
_chemical_formula_sum 'Sc1 Rh1'
_cell_volume 33.88958128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ScRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23610100
_cell_length_b 3.23610100
_cell_length_c 3.23610100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRh
_chemical_formula_sum 'Sc1 Rh1'
_cell_volume 33.88958128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6180505,
1.6180505,
1.6180505000000003
],
[
0,
0,
0
]
] | [
[
3.236101,
0,
1.9815403656837745e-16
],
[
-1.9815403656837745e-16,
3.236101,
1.9815403656837745e-16
],
[
0,
0,
3.236101
]
] | [
21,
45
] | [
1,
1,
1
] | -1.031211 | 0 | 0 | 221 | 221 | [
"Sc",
"Rh"
] |
mp-1229141 | mp-1229141 | Ag2HgGeS4 | # generated using pymatgen
data_Ag2HgGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71201944
_cell_length_b 7.02116500
_cell_length_c 8.15470123
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.88363953
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgGeS4
_chemical_formula_sum 'Ag4 Hg2 Ge2 S8'
_cell_volume 384.29925570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.97320900 0.18821600 0.24530400 1
Ag Ag1 1 0.47320900 0.81178400 0.74530400 1
Ag Ag2 1 0.95477600 0.65271000 0.49994800 1
Ag Ag3 1 0.45477600 0.34729000 0.99994800 1
Hg Hg4 1 0.97157500 0.18875200 0.75513300 1
Hg Hg5 1 0.47157500 0.81124800 0.25513300 1
Ge Ge6 1 0.45746700 0.31770200 0.49967400 1
Ge Ge7 1 0.95746700 0.68229800 0.99967400 1
S S8 1 0.33767000 0.61854200 0.50311900 1
S S9 1 0.83767000 0.38145800 0.00311900 1
S S10 1 0.35070000 0.16903900 0.26980100 1
S S11 1 0.35482300 0.16641000 0.73018600 1
S S12 1 0.85482300 0.83359000 0.23018600 1
S S13 1 0.85070000 0.83096100 0.76980100 1
S S14 1 0.79378000 0.32148400 0.49683500 1
S S15 1 0.29378000 0.67851600 0.99683500 1
| # generated using pymatgen
data_Ag2HgGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71201944
_cell_length_b 7.02116500
_cell_length_c 10.55121034
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.38793606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgGeS4
_chemical_formula_sum 'Ag4 Hg2 Ge2 S8'
_cell_volume 384.29925574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.21851300 0.81178400 0.24530400 1.0
Ag Ag1 1 0.21851300 0.18821600 0.74530400 1.0
Ag Ag2 1 0.45472400 0.34729000 0.49994800 1.0
Ag Ag3 1 0.45472400 0.65271000 0.99994800 1.0
Hg Hg4 1 0.72670800 0.81124800 0.75513300 1.0
Hg Hg5 1 0.72670800 0.18875200 0.25513300 1.0
Ge Ge6 1 0.95714100 0.68229800 0.49967400 1.0
Ge Ge7 1 0.95714100 0.31770200 0.99967400 1.0
S S8 1 0.84078900 0.38145800 0.50311900 1.0
S S9 1 0.84078900 0.61854200 0.00311900 1.0
S S10 1 0.62050100 0.83096100 0.26980100 1.0
S S11 1 0.08500900 0.83359000 0.73018600 1.0
S S12 1 0.08500900 0.16641000 0.23018600 1.0
S S13 1 0.62050100 0.16903900 0.76980100 1.0
S S14 1 0.29061500 0.67851600 0.49683500 1.0
S S15 1 0.29061500 0.32148400 0.99683500 1.0
| [
[
6.532184256337743,
1.32149559164,
2.013646887494193
],
[
3.1761814571765434,
5.699669408359999,
6.084181876575057
],
[
6.408461857143866,
4.58278460715,
4.089941362641178
],
[
3.052459057982667,
2.43838039285,
8.160476351722043
],
[
6.52121683919... | [
[
6.712005598322398,
0,
0.01363125183827169
],
[
-4.299223621767713e-16,
7.021165,
4.299223621767713e-16
],
[
0,
0,
8.15470123
]
] | [
47,
47,
47,
47,
80,
80,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.467815 | 0.4441 | 0 | 7 | 7 | [
"Ag",
"Ge",
"Hg",
"S"
] |
mp-13401 | mp-13401 | Yb(CuGe)2 | # generated using pymatgen
data_Yb(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86020855
_cell_length_b 5.86020855
_cell_length_c 5.86020855
_cell_angle_alpha 138.95994198
_cell_angle_beta 138.95994198
_cell_angle_gamma 59.43593768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuGe)2
_chemical_formula_sum 'Yb1 Cu2 Ge2'
_cell_volume 85.90517727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62065000 0.62065000 0.00000000 1
Ge Ge4 1 0.37935000 0.37935000 0.00000000 1
| # generated using pymatgen
data_Yb(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10841400
_cell_length_b 4.10841400
_cell_length_c 10.17890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuGe)2
_chemical_formula_sum 'Yb2 Cu4 Ge4'
_cell_volume 171.81035433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
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
Ge Ge6 1 0.50000000 0.50000000 0.87935000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62065000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37935000 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12065000 1.0
| [
[
0,
0,
0
],
[
2.7510452180729685,
0.9524479274262421,
1.4899622188950914
],
[
0.5576677829758547,
2.857343782278726,
1.4899622188796098
],
[
2.0535527241009524,
2.3645472246283887,
-0.37358001113763123
],
[
1.2551602769478714,
1.44524448507658... | [
[
3.8477339356215254,
0,
-1.4401420560971674
],
[
-0.5390209345727021,
3.8097917097049674,
-1.4401420561281306
],
[
0,
0,
5.860208549999999
]
] | [
70,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.446478 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Yb"
] |
mp-1219699 | mp-1219699 | PrYFe4 | # generated using pymatgen
data_PrYFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23809571
_cell_length_b 5.23809571
_cell_length_c 5.23809571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYFe4
_chemical_formula_sum 'Pr1 Y1 Fe4'
_cell_volume 101.62610759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62503700 0.62503700 0.12489000 1
Fe Fe3 1 0.62503700 0.12489000 0.62503700 1
Fe Fe4 1 0.12489000 0.62503700 0.62503700 1
Fe Fe5 1 0.62503700 0.62503700 0.62503700 1
| # generated using pymatgen
data_PrYFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40778599
_cell_length_b 7.40778599
_cell_length_c 7.40778599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYFe4
_chemical_formula_sum 'Pr4 Y4 Fe16'
_cell_volume 406.50442938
_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 0.75000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr2 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr3 1 0.25000000 0.75000000 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.62503667 0.12503667 0.87496333 1.0
Fe Fe9 1 0.87496333 0.87496333 0.37496333 1.0
Fe Fe10 1 0.87496333 0.12503667 0.62503667 1.0
Fe Fe11 1 0.62503667 0.87496333 0.12503667 1.0
Fe Fe12 1 0.62503667 0.62503667 0.37496333 1.0
Fe Fe13 1 0.87496333 0.37496333 0.87496333 1.0
Fe Fe14 1 0.87496333 0.62503667 0.12503667 1.0
Fe Fe15 1 0.62503667 0.37496333 0.62503667 1.0
Fe Fe16 1 0.12503667 0.12503667 0.37496333 1.0
Fe Fe17 1 0.37496333 0.87496333 0.87496333 1.0
Fe Fe18 1 0.37496333 0.12503667 0.12503667 1.0
Fe Fe19 1 0.12503667 0.87496333 0.62503667 1.0
Fe Fe20 1 0.12503667 0.62503667 0.87496333 1.0
Fe Fe21 1 0.37496333 0.37496333 0.37496333 1.0
Fe Fe22 1 0.37496333 0.62503667 0.62503667 1.0
Fe Fe23 1 0.12503667 0.37496333 0.12503667 1.0
| [
[
4.5363239523142855,
3.2076654283403925,
7.857143565
],
[
0,
0,
0
],
[
3.0242189924254927,
3.742746790659948,
5.2380957100000005
],
[
2.2679427204994473,
1.6036744693423985,
3.9281867824653154
],
[
2.267942720499447,
1.603674469342398,
6.5... | [
[
4.5363239523142855,
0,
2.6190478550000003
],
[
1.512107984104762,
4.276887237787189,
2.6190478550000003
],
[
0,
0,
5.23809571
]
] | [
59,
39,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.033234 | 0 | 0.074839 | 216 | 216 | [
"Fe",
"Pr",
"Y"
] |
mp-1209368 | mp-1209368 | Rb3HoV2O8 | # generated using pymatgen
data_Rb3HoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07384606
_cell_length_b 6.07384606
_cell_length_c 7.87208500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3HoV2O8
_chemical_formula_sum 'Rb3 Ho1 V2 O8'
_cell_volume 251.50577671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.68866700 1
Rb Rb1 1 0.66666700 0.33333300 0.31133300 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25184400 1
V V5 1 0.66666700 0.33333300 0.74815600 1
O O6 1 0.33333300 0.66666700 0.03851500 1
O O7 1 0.66666700 0.33333300 0.96148500 1
O O8 1 0.17499200 0.82500800 0.32992800 1
O O9 1 0.82500800 0.17499200 0.67007200 1
O O10 1 0.17499200 0.34998400 0.32992800 1
O O11 1 0.82500800 0.65001600 0.67007200 1
O O12 1 0.65001600 0.82500800 0.32992800 1
O O13 1 0.34998400 0.17499200 0.67007200 1
| # generated using pymatgen
data_Rb3HoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07384606
_cell_length_b 6.07384606
_cell_length_c 7.87208500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3HoV2O8
_chemical_formula_sum 'Rb3 Ho1 V2 O8'
_cell_volume 251.50577856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.68866700 1.0
Rb Rb1 1 0.66666667 0.33333333 0.31133300 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25184400 1.0
V V5 1 0.66666667 0.33333333 0.74815600 1.0
O O6 1 0.33333333 0.66666667 0.03851500 1.0
O O7 1 0.66666667 0.33333333 0.96148500 1.0
O O8 1 0.17499200 0.82500800 0.32992800 1.0
O O9 1 0.82500800 0.17499200 0.67007200 1.0
O O10 1 0.17499200 0.34998400 0.32992800 1.0
O O11 1 0.82500800 0.65001600 0.67007200 1.0
O O12 1 0.65001600 0.82500800 0.32992800 1.0
O O13 1 0.34998400 0.17499200 0.67007200 1.0
| [
[
3.036923001540095,
1.753368334355785,
2.4508398393050004
],
[
1.485763068359953e-15,
3.50673666871157,
5.421245160695
],
[
0,
0,
0
],
[
0,
0,
3.9360425
],
[
3.036923001540095,
1.753368334355785,
5.889547625260001
],
[
1.4857630683... | [
[
6.073846003080188,
0,
1.7205805394387258e-15
],
[
-3.0369230015400936,
5.260105003067356,
3.7191580679463815e-16
],
[
0,
0,
7.872085
]
] | [
37,
37,
37,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.720707 | 3.3846 | 0 | 164 | 164 | [
"Ho",
"O",
"Rb",
"V"
] |
mp-1078499 | mp-1078499 | Er3(CoGe2)2 | # generated using pymatgen
data_Er3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67766642
_cell_length_b 5.67766642
_cell_length_c 7.99005210
_cell_angle_alpha 73.65135946
_cell_angle_beta 73.65135946
_cell_angle_gamma 43.13172995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CoGe2)2
_chemical_formula_sum 'Er3 Co2 Ge4'
_cell_volume 167.83302196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37643900 0.37643900 0.69259100 1
Er Er1 1 0.62356100 0.62356100 0.30740900 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.31000800 0.31000800 0.37033800 1
Co Co4 1 0.68999200 0.68999200 0.62966200 1
Ge Ge5 1 0.09726600 0.09726600 0.59969800 1
Ge Ge6 1 0.90273400 0.90273400 0.40030200 1
Ge Ge7 1 0.70952400 0.70952400 0.92027100 1
Ge Ge8 1 0.29047600 0.29047600 0.07972900 1
| # generated using pymatgen
data_Er3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56041001
_cell_length_b 4.17388600
_cell_length_c 7.99005210
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.61801721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CoGe2)2
_chemical_formula_sum 'Er6 Co4 Ge8'
_cell_volume 335.66604446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87643900 0.50000000 0.30740900 1.0
Er Er1 1 0.62356100 0.00000000 0.69259100 1.0
Er Er2 1 0.00000000 0.00000000 0.00000000 1.0
Er Er3 1 0.37643900 0.00000000 0.30740900 1.0
Er Er4 1 0.12356100 0.50000000 0.69259100 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.81000800 0.50000000 0.62966200 1.0
Co Co7 1 0.68999200 0.00000000 0.37033800 1.0
Co Co8 1 0.31000800 0.00000000 0.62966200 1.0
Co Co9 1 0.18999200 0.50000000 0.37033800 1.0
Ge Ge10 1 0.59726600 0.50000000 0.40030200 1.0
Ge Ge11 1 0.90273400 0.00000000 0.59969800 1.0
Ge Ge12 1 0.70952400 0.00000000 0.07972900 1.0
Ge Ge13 1 0.79047600 0.50000000 0.92027100 1.0
Ge Ge14 1 0.09726600 0.00000000 0.40030200 1.0
Ge Ge15 1 0.40273400 0.50000000 0.59969800 1.0
Ge Ge16 1 0.20952400 0.50000000 0.07972900 1.0
Ge Ge17 1 0.29047600 0.00000000 0.92027100 1.0
| [
[
2.0869430014924566,
1.2436513070323498,
5.138898266582534
],
[
7.472609349347364e-16,
3.788888519581024,
1.2529962132599535
],
[
0,
0,
0
],
[
2.086943001492457,
1.9122846134758564,
2.351745589471868
],
[
7.852849260451321e-16,
3.1202552131375... | [
[
4.173886002984912,
0,
2.555768066780706e-16
],
[
-2.0869430014924557,
5.032539826613373,
-1.5981576201575116
],
[
0,
0,
7.9900521
]
] | [
68,
68,
68,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.713973 | 0 | 0.000467 | 12 | 12 | [
"Co",
"Er",
"Ge"
] |
mp-1104067 | mp-1104067 | TiBe12 | # generated using pymatgen
data_TiBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58493414
_cell_length_b 5.58493414
_cell_length_c 5.58493414
_cell_angle_alpha 97.90379147
_cell_angle_beta 97.90379147
_cell_angle_gamma 136.46716889
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe12
_chemical_formula_sum 'Ti1 Be12'
_cell_volume 111.43085725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.00000000 0.00000000 0.50000000 1
Be Be2 1 0.50000000 0.50000000 0.50000000 1
Be Be3 1 0.50000000 0.00000000 0.00000000 1
Be Be4 1 0.00000000 0.50000000 0.00000000 1
Be Be5 1 0.00000000 0.35073700 0.35073700 1
Be Be6 1 0.00000000 0.64926300 0.64926300 1
Be Be7 1 0.64926300 0.00000000 0.64926300 1
Be Be8 1 0.35073700 0.00000000 0.35073700 1
Be Be9 1 0.50000000 0.28176600 0.78176600 1
Be Be10 1 0.50000000 0.71823400 0.21823400 1
Be Be11 1 0.71823400 0.50000000 0.21823400 1
Be Be12 1 0.28176600 0.50000000 0.78176600 1
| # generated using pymatgen
data_TiBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33516800
_cell_length_b 7.33516800
_cell_length_c 4.14205000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe12
_chemical_formula_sum 'Ti2 Be24'
_cell_volume 222.86171455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
Be Be2 1 0.75000000 0.75000000 0.75000000 1.0
Be Be3 1 0.75000000 0.75000000 0.25000000 1.0
Be Be4 1 0.25000000 0.75000000 0.25000000 1.0
Be Be5 1 0.25000000 0.75000000 0.75000000 1.0
Be Be6 1 0.85073700 0.50000000 0.50000000 1.0
Be Be7 1 0.14926300 0.50000000 0.50000000 1.0
Be Be8 1 0.00000000 0.64926300 0.00000000 1.0
Be Be9 1 0.00000000 0.35073700 0.00000000 1.0
Be Be10 1 0.28176600 0.50000000 0.00000000 1.0
Be Be11 1 0.71823400 0.50000000 0.00000000 1.0
Be Be12 1 0.00000000 0.21823400 0.50000000 1.0
Be Be13 1 0.00000000 0.78176600 0.50000000 1.0
Be Be14 1 0.25000000 0.25000000 0.25000000 1.0
Be Be15 1 0.25000000 0.25000000 0.75000000 1.0
Be Be16 1 0.75000000 0.25000000 0.75000000 1.0
Be Be17 1 0.75000000 0.25000000 0.25000000 1.0
Be Be18 1 0.35073700 0.00000000 0.00000000 1.0
Be Be19 1 0.64926300 0.00000000 0.00000000 1.0
Be Be20 1 0.50000000 0.14926300 0.50000000 1.0
Be Be21 1 0.50000000 0.85073700 0.50000000 1.0
Be Be22 1 0.78176600 0.00000000 0.50000000 1.0
Be Be23 1 0.21823400 0.00000000 0.50000000 1.0
Be Be24 1 0.50000000 0.71823400 0.00000000 1.0
Be Be25 1 0.50000000 0.28176600 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.885051777286517,
2.5933735172450945,
1.1519772060718139
],
[
0.9616839259404839,
2.5933735172450945,
5.968926542095136
],
[
3.8467357026920665,
1.0416721533626363e-17,
4.328436677953356
],
[
1.9233678513460333,
1.54377871048557... | [
[
3.8467357026920665,
0,
1.5359696079533554
],
[
1.923367851880968,
5.18674703449019,
0.7679848041902725
],
[
0,
0,
5.58493414
]
] | [
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.147715 | 0 | 0 | 139 | 139 | [
"Be",
"Ti"
] |
mp-1216530 | mp-1216530 | TlPb | # generated using pymatgen
data_TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14393333
_cell_length_b 6.14393333
_cell_length_c 6.14393349
_cell_angle_alpha 33.68830917
_cell_angle_beta 33.68830917
_cell_angle_gamma 33.68830412
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPb
_chemical_formula_sum 'Tl1 Pb1'
_cell_volume 63.57008112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56064828
_cell_length_b 3.56064828
_cell_length_c 17.36941583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPb
_chemical_formula_sum 'Tl3 Pb3'
_cell_volume 190.71023312
_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
Tl Tl0 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl1 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl2 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb5 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
2.4778192012305142,
1.5180687591953965,
4.103734112072644
],
[
0,
0,
0
]
] | [
[
3.4078841375667057,
0,
1.0317673670726442
],
[
1.547754264894323,
3.036137518390793,
1.0317673670726442
],
[
0,
0,
6.14393349
]
] | [
81,
82
] | [
1,
1,
1
] | -0.003801 | 0 | 0 | 166 | 166 | [
"Pb",
"Tl"
] |
mp-974708 | mp-974708 | NdTmTl2 | # generated using pymatgen
data_NdTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42622430
_cell_length_b 5.42622430
_cell_length_c 5.42622430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmTl2
_chemical_formula_sum 'Nd1 Tm1 Tl2'
_cell_volume 112.97392782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67384000
_cell_length_b 7.67384000
_cell_length_c 7.67384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmTl2
_chemical_formula_sum 'Nd4 Tm4 Tl8'
_cell_volume 451.89571085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 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
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.1328320602882886,
2.215246794148471,
5.4262242999999994
],
[
0,
0,
0
],
[
4.699248090432434,
3.3228701912227074,
8.13933645
],
[
1.5664160301441439,
1.107623397074234,
2.7131121499999997
]
] | [
[
4.699248090432435,
0,
2.71311215
],
[
1.5664160301441434,
4.430493588296944,
2.7131121500000006
],
[
0,
0,
5.4262243
]
] | [
60,
69,
81,
81
] | [
1,
1,
1
] | -0.33669 | 0 | 0.005064 | 225 | 225 | [
"Nd",
"Tm",
"Tl"
] |
mp-1226905 | mp-1226905 | Ce2(TlSn)3 | # generated using pymatgen
data_Ce2(TlSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71228200
_cell_length_b 4.83157500
_cell_length_c 9.70231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(TlSn)3
_chemical_formula_sum 'Ce2 Tl3 Sn3'
_cell_volume 220.89973213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76092400 1
Ce Ce1 1 0.00000000 0.00000000 0.23907600 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.00000000 1
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.75342800 1
Sn Sn6 1 0.50000000 0.50000000 0.24657200 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ce2(TlSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71228200
_cell_length_b 4.83157500
_cell_length_c 9.70231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(TlSn)3
_chemical_formula_sum 'Ce2 Tl3 Sn3'
_cell_volume 220.89973213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76092400 1.0
Ce Ce1 1 0.00000000 0.00000000 0.23907600 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.75342800 1.0
Sn Sn6 1 0.50000000 0.50000000 0.24657200 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
7.382721295364
],
[
0,
0,
2.319589704636
],
[
2.356141,
0,
4.8511555
],
[
-1.4792432146475933e-16,
2.4157875,
1.4792432146475933e-16
],
[
-1.4792432146475933e-16,
2.4157875,
4.8511555
],
[
2.356141,
2.4157875,
7.3099... | [
[
4.712282,
0,
2.885440533989844e-16
],
[
-2.9584864292951865e-16,
4.831575,
2.9584864292951865e-16
],
[
0,
0,
9.702311
]
] | [
58,
58,
81,
81,
81,
50,
50,
50
] | [
1,
1,
1
] | -0.401744 | 0 | 0.001173 | 47 | 47 | [
"Ce",
"Sn",
"Tl"
] |
mp-1189497 | mp-1189497 | La3Ni | # generated using pymatgen
data_La3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61732600
_cell_length_b 7.16310700
_cell_length_c 10.15562000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni
_chemical_formula_sum 'La12 Ni4'
_cell_volume 481.38262550
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.32820900 0.67223200 0.06711700 1
La La1 1 0.17179100 0.17223200 0.43288300 1
La La2 1 0.67179100 0.32776800 0.56711700 1
La La3 1 0.82820900 0.82776800 0.93288300 1
La La4 1 0.67179100 0.32776800 0.93288300 1
La La5 1 0.82820900 0.82776800 0.56711700 1
La La6 1 0.32820900 0.67223200 0.43288300 1
La La7 1 0.17179100 0.17223200 0.06711700 1
La La8 1 0.85634700 0.53783300 0.25000000 1
La La9 1 0.64365300 0.03783300 0.25000000 1
La La10 1 0.14365300 0.46216700 0.75000000 1
La La11 1 0.35634700 0.96216700 0.75000000 1
Ni Ni12 1 0.06967100 0.88484400 0.25000000 1
Ni Ni13 1 0.43032900 0.38484400 0.25000000 1
Ni Ni14 1 0.93032900 0.11515600 0.75000000 1
Ni Ni15 1 0.56967100 0.61515600 0.75000000 1
| # generated using pymatgen
data_La3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61732600
_cell_length_b 7.16310700
_cell_length_c 10.15562000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni
_chemical_formula_sum 'La12 Ni4'
_cell_volume 481.38262550
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.32820900 0.67223200 0.06711700 1.0
La La1 1 0.17179100 0.17223200 0.43288300 1.0
La La2 1 0.67179100 0.32776800 0.56711700 1.0
La La3 1 0.82820900 0.82776800 0.93288300 1.0
La La4 1 0.67179100 0.32776800 0.93288300 1.0
La La5 1 0.82820900 0.82776800 0.56711700 1.0
La La6 1 0.32820900 0.67223200 0.43288300 1.0
La La7 1 0.17179100 0.17223200 0.06711700 1.0
La La8 1 0.85634700 0.53783300 0.25000000 1.0
La La9 1 0.64365300 0.03783300 0.25000000 1.0
La La10 1 0.14365300 0.46216700 0.75000000 1.0
La La11 1 0.35634700 0.96216700 0.75000000 1.0
Ni Ni12 1 0.06967100 0.88484400 0.25000000 1.0
Ni Ni13 1 0.43032900 0.38484400 0.25000000 1.0
Ni Ni14 1 0.93032900 0.11515600 0.75000000 1.0
Ni Ni15 1 0.56967100 0.61515600 0.75000000 1.0
| [
[
2.1718659491339993,
4.8152697448240005,
0.6816147475400004
],
[
1.1367970508660001,
1.233716244824,
4.396195252460001
],
[
4.445460050866,
2.347837255176,
5.759424747540001
],
[
5.480528949134,
5.929390755176,
9.474005252460001
],
[
4.44546005086... | [
[
6.617326,
0,
4.0519435524072794e-16
],
[
-4.38613802975e-16,
7.163107,
4.38613802975e-16
],
[
0,
0,
10.15562
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.185088 | 0 | 0.003606 | 62 | 62 | [
"La",
"Ni"
] |
mp-1205672 | mp-1205672 | KTl2CrF6 | # generated using pymatgen
data_KTl2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33960120
_cell_length_b 6.33960120
_cell_length_c 6.33960120
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl2CrF6
_chemical_formula_sum 'K1 Tl2 Cr1 F6'
_cell_volume 180.16516320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78186300 0.21813700 0.21813700 1
F F5 1 0.21813700 0.78186300 0.78186300 1
F F6 1 0.21813700 0.78186300 0.21813700 1
F F7 1 0.78186300 0.21813700 0.78186300 1
F F8 1 0.21813700 0.21813700 0.78186300 1
F F9 1 0.78186300 0.78186300 0.21813700 1
| # generated using pymatgen
data_KTl2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96555000
_cell_length_b 8.96555000
_cell_length_c 8.96555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl2CrF6
_chemical_formula_sum 'K4 Tl8 Cr4 F24'
_cell_volume 720.66065208
_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 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21813700 0.00000000 1.0
F F17 1 0.00000000 0.78186300 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.71813700 1.0
F F19 1 0.00000000 0.50000000 0.28186300 1.0
F F20 1 0.71813700 0.50000000 0.00000000 1.0
F F21 1 0.78186300 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71813700 0.50000000 1.0
F F23 1 0.00000000 0.28186300 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.21813700 1.0
F F25 1 0.00000000 0.00000000 0.78186300 1.0
F F26 1 0.71813700 0.00000000 0.50000000 1.0
F F27 1 0.78186300 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21813700 0.50000000 1.0
F F29 1 0.50000000 0.78186300 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.21813700 1.0
F F31 1 0.50000000 0.50000000 0.78186300 1.0
F F32 1 0.21813700 0.50000000 0.50000000 1.0
F F33 1 0.28186300 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71813700 0.00000000 1.0
F F35 1 0.50000000 0.28186300 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.71813700 1.0
F F37 1 0.50000000 0.00000000 0.28186300 1.0
F F38 1 0.21813700 0.00000000 0.00000000 1.0
F F39 1 0.28186300 0.50000000 0.00000000 1.0
| [
[
3.660170459374874,
2.588131352122654,
6.339601199999999
],
[
5.4902556890623115,
3.8821970281839815,
9.5094018
],
[
1.8300852296874366,
1.294065676061326,
3.1698005999999976
],
[
0,
0,
0
],
[
2.6285038331840935,
4.047128286729349,
4.55270... | [
[
5.490255689062312,
0,
3.1698005999999994
],
[
1.830085229687436,
5.176262704245309,
3.1698006000000003
],
[
0,
0,
6.3396012
]
] | [
19,
81,
81,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.683011 | 3.7949 | 0 | 225 | 225 | [
"Cr",
"F",
"K",
"Tl"
] |
mp-7012 | mp-7012 | KRb2YF6 | # generated using pymatgen
data_KRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75063200
_cell_length_b 6.58136500
_cell_length_c 11.42318791
_cell_angle_alpha 55.08607246
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2YF6
_chemical_formula_sum 'K2 Rb4 Y2 F12'
_cell_volume 416.16768005
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.50000000 0.00000000 1
Rb Rb2 1 0.95622100 0.26266300 0.24813800 1
Rb Rb3 1 0.54377900 0.26266300 0.74813800 1
Rb Rb4 1 0.45622100 0.73733700 0.25186200 1
Rb Rb5 1 0.04377900 0.73733700 0.75186200 1
Y Y6 1 0.00000000 0.00000000 0.00000000 1
Y Y7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.26711100 0.23061300 0.94616900 1
F F9 1 0.76711100 0.76938700 0.55383100 1
F F10 1 0.73288900 0.76938700 0.05383100 1
F F11 1 0.23288900 0.23061300 0.44616900 1
F F12 1 0.18185500 0.68792400 0.04111500 1
F F13 1 0.68185500 0.31207600 0.45888500 1
F F14 1 0.81814500 0.31207600 0.95888500 1
F F15 1 0.31814500 0.68792400 0.54111500 1
F F16 1 0.46118700 0.86469300 0.72493300 1
F F17 1 0.96118700 0.13530700 0.77506700 1
F F18 1 0.53881300 0.13530700 0.27506700 1
F F19 1 0.03881300 0.86469300 0.22493300 1
| # generated using pymatgen
data_KRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58136500
_cell_length_b 6.75063200
_cell_length_c 11.42318791
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91392754
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2YF6
_chemical_formula_sum 'K2 Rb4 Y2 F12'
_cell_volume 416.16768012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb2 1 0.73733700 0.04377900 0.24813800 1.0
Rb Rb3 1 0.73733700 0.45622100 0.74813800 1.0
Rb Rb4 1 0.26266300 0.54377900 0.25186200 1.0
Rb Rb5 1 0.26266300 0.95622100 0.75186200 1.0
Y Y6 1 0.00000000 0.00000000 0.00000000 1.0
Y Y7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.76938700 0.73288900 0.94616900 1.0
F F9 1 0.23061300 0.23288900 0.55383100 1.0
F F10 1 0.23061300 0.26711100 0.05383100 1.0
F F11 1 0.76938700 0.76711100 0.44616900 1.0
F F12 1 0.31207600 0.81814500 0.04111500 1.0
F F13 1 0.68792400 0.31814500 0.45888500 1.0
F F14 1 0.68792400 0.18185500 0.95888500 1.0
F F15 1 0.31207600 0.68185500 0.54111500 1.0
F F16 1 0.13530700 0.53881300 0.72493300 1.0
F F17 1 0.86469300 0.03881300 0.77506700 1.0
F F18 1 0.86469300 0.46118700 0.27506700 1.0
F F19 1 0.13530700 0.96118700 0.22493300 1.0
| [
[
-4.133569935510848e-16,
6.750632,
4.683630173545748
],
[
3.2906472489862653,
3.375316,
0.015231498461147719
],
[
3.3617318108588656,
6.455096081672,
7.058447628375813
],
[
0.07108456187260001,
3.670851918328,
2.359585956368917
],
[
6.510209936099... | [
[
6.5812944979725305,
0,
0.030462996922294865
],
[
-4.133569935510848e-16,
6.750632,
4.133569935510848e-16
],
[
0,
0,
9.367260347091497
]
] | [
19,
19,
37,
37,
37,
37,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.587683 | 6.6263 | 0 | 14 | 14 | [
"F",
"K",
"Rb",
"Y"
] |
mp-567318 | mp-567318 | TlSbSe2 | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15243100
_cell_length_b 9.25405500
_cell_length_c 13.02525213
_cell_angle_alpha 70.92902025
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbSe2
_chemical_formula_sum 'Tl4 Sb4 Se8'
_cell_volume 473.04785552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.31614100 0.13817500 1
Tl Tl1 1 0.25000000 0.68385900 0.86182500 1
Tl Tl2 1 0.75000000 0.94291700 0.35918600 1
Tl Tl3 1 0.25000000 0.05708300 0.64081400 1
Sb Sb4 1 0.75000000 0.81625400 0.10801900 1
Sb Sb5 1 0.25000000 0.18374600 0.89198100 1
Sb Sb6 1 0.75000000 0.41930300 0.39162600 1
Sb Sb7 1 0.25000000 0.58069700 0.60837400 1
Se Se8 1 0.75000000 0.94037500 0.89566500 1
Se Se9 1 0.25000000 0.05962500 0.10433500 1
Se Se10 1 0.75000000 0.34804300 0.60374600 1
Se Se11 1 0.25000000 0.65195700 0.39625400 1
Se Se12 1 0.75000000 0.38999000 0.88253200 1
Se Se13 1 0.25000000 0.61001000 0.11746800 1
Se Se14 1 0.75000000 0.78942200 0.60774600 1
Se Se15 1 0.25000000 0.21057800 0.39225400 1
| # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25405500
_cell_length_b 4.15243100
_cell_length_c 13.02525213
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.07097975
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbSe2
_chemical_formula_sum 'Tl4 Sb4 Se8'
_cell_volume 473.04785547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.31614100 0.75000000 0.86182500 1.0
Tl Tl1 1 0.68385900 0.25000000 0.13817500 1.0
Tl Tl2 1 0.94291700 0.75000000 0.64081400 1.0
Tl Tl3 1 0.05708300 0.25000000 0.35918600 1.0
Sb Sb4 1 0.81625400 0.75000000 0.89198100 1.0
Sb Sb5 1 0.18374600 0.25000000 0.10801900 1.0
Sb Sb6 1 0.41930300 0.75000000 0.60837400 1.0
Sb Sb7 1 0.58069700 0.25000000 0.39162600 1.0
Se Se8 1 0.94037500 0.75000000 0.10433500 1.0
Se Se9 1 0.05962500 0.25000000 0.89566500 1.0
Se Se10 1 0.34804300 0.75000000 0.39625400 1.0
Se Se11 1 0.65195700 0.25000000 0.60374600 1.0
Se Se12 1 0.38999000 0.75000000 0.11746800 1.0
Se Se13 1 0.61001000 0.25000000 0.88253200 1.0
Se Se14 1 0.78942200 0.75000000 0.39225400 1.0
Se Se15 1 0.21057800 0.25000000 0.60774600 1.0
| [
[
1.0381077499999996,
5.981127791414581,
-0.26799488149557227
],
[
3.11432325,
2.765014017663871,
10.269584100634821
],
[
1.03810775,
0.4992560128876262,
4.505888461625515
],
[
3.1143232499999995,
8.246885796190826,
5.495700757513734
],
[
1.0381077... | [
[
4.152431,
0,
2.5426306664151216e-16
],
[
-5.355467285688384e-16,
8.746141809078452,
-3.023662910860751
],
[
0,
0,
13.02525213
]
] | [
81,
81,
81,
81,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.566577 | 0.8407 | 0 | 11 | 11 | [
"Sb",
"Se",
"Tl"
] |
mp-1186617 | mp-1186617 | PmNdIr2 | # generated using pymatgen
data_PmNdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00184568
_cell_length_b 5.00184568
_cell_length_c 5.00184568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNdIr2
_chemical_formula_sum 'Pm1 Nd1 Ir2'
_cell_volume 88.48626584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmNdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07367800
_cell_length_b 7.07367800
_cell_length_c 7.07367800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNdIr2
_chemical_formula_sum 'Pm4 Nd4 Ir8'
_cell_volume 353.94506299
_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 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
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.887816949792967,
2.041994948024058,
5.001845680000001
],
[
4.33172542468945,
3.0629924220360873,
7.50276852
],
[
1.4439084748964832,
1.0209974740120291,
2.50092284
]
] | [
[
4.331725424689449,
0,
2.5009228400000003
],
[
1.4439084748964832,
4.0839898960481165,
2.5009228400000003
],
[
0,
0,
5.001845679999999
]
] | [
61,
60,
77,
77
] | [
1,
1,
1
] | -0.59016 | 0 | 0 | 225 | 225 | [
"Ir",
"Nd",
"Pm"
] |
mp-1218018 | mp-1218018 | Ta2GaNi3 | # generated using pymatgen
data_Ta2GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90876012
_cell_length_b 4.90876012
_cell_length_c 7.77330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2GaNi3
_chemical_formula_sum 'Ta4 Ga2 Ni6'
_cell_volume 162.21080691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.44025300 1
Ta Ta1 1 0.66666700 0.33333300 0.55974700 1
Ta Ta2 1 0.66666700 0.33333300 0.94025300 1
Ta Ta3 1 0.33333300 0.66666700 0.05974700 1
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.82812200 0.17187800 0.25000000 1
Ni Ni7 1 0.82812200 0.65624400 0.25000000 1
Ni Ni8 1 0.34375600 0.17187800 0.25000000 1
Ni Ni9 1 0.17187800 0.82812200 0.75000000 1
Ni Ni10 1 0.17187800 0.34375600 0.75000000 1
Ni Ni11 1 0.65624400 0.82812200 0.75000000 1
| # generated using pymatgen
data_Ta2GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90876012
_cell_length_b 4.90876012
_cell_length_c 7.77330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2GaNi3
_chemical_formula_sum 'Ta4 Ga2 Ni6'
_cell_volume 162.21080954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.44025300 1.0
Ta Ta1 1 0.66666667 0.33333333 0.55974700 1.0
Ta Ta2 1 0.66666667 0.33333333 0.94025300 1.0
Ta Ta3 1 0.33333333 0.66666667 0.05974700 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.82812200 0.17187800 0.25000000 1.0
Ni Ni7 1 0.82812200 0.65624400 0.25000000 1.0
Ni Ni8 1 0.34375600 0.17187800 0.25000000 1.0
Ni Ni9 1 0.17187800 0.82812200 0.75000000 1.0
Ni Ni10 1 0.17187800 0.34375600 0.75000000 1.0
Ni Ni11 1 0.65624400 0.82812200 0.75000000 1.0
| [
[
2.454379999901335,
1.4170369999006431,
4.351082474594001
],
[
4.844732023037639e-16,
2.8340739998012867,
3.4222195254060006
],
[
4.844732023037639e-16,
2.8340739998012867,
0.46443147459400064
],
[
2.454379999901335,
1.4170369999006431,
7.308870525406001
... | [
[
4.908759999802669,
0,
1.3905385359050256e-15
],
[
-2.4543799999013336,
4.25111099970193,
3.0057486843700887e-16
],
[
0,
0,
7.773302
]
] | [
73,
73,
73,
73,
31,
31,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.310306 | 0 | 0.029816 | 194 | 194 | [
"Ga",
"Ni",
"Ta"
] |
mp-1211694 | mp-1211694 | KAs(HO2)2 | # generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55622069
_cell_length_b 6.55622069
_cell_length_c 6.55622069
_cell_angle_alpha 108.27210642
_cell_angle_beta 108.27210642
_cell_angle_gamma 111.89702398
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs(HO2)2
_chemical_formula_sum 'K2 As2 H4 O8'
_cell_volume 216.64656763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
K K1 1 0.25000000 0.75000000 0.50000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.75000000 0.25000000 0.50000000 1
H H4 1 0.71889900 0.62500000 0.59389900 1
H H5 1 0.03110100 0.12500000 0.40610100 1
H H6 1 0.87500000 0.28110100 0.90610100 1
H H7 1 0.37500000 0.96889900 0.09389900 1
O O8 1 0.70568300 0.77268000 0.74873300 1
O O9 1 0.02394600 0.95695000 0.25126700 1
O O10 1 0.04305000 0.29431700 0.06699700 1
O O11 1 0.04431700 0.29305000 0.56699700 1
O O12 1 0.22732000 0.97605400 0.93300300 1
O O13 1 0.72605400 0.47732000 0.43300300 1
O O14 1 0.70695000 0.27394600 0.75126700 1
O O15 1 0.52268000 0.95568300 0.24873300 1
| # generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68208801
_cell_length_b 7.68208801
_cell_length_c 7.34215001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs(HO2)2
_chemical_formula_sum 'K4 As4 H8 O16'
_cell_volume 433.29313623
_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 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.00000000 0.50000000 0.25000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
K K3 1 0.50000000 0.00000000 0.75000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
H H8 1 0.34389900 0.25000000 0.37500000 1.0
H H9 1 0.15610100 0.25000000 0.87500000 1.0
H H10 1 0.75000000 0.15610100 0.12500000 1.0
H H11 1 0.75000000 0.34389900 0.62500000 1.0
H H12 1 0.84389900 0.75000000 0.87500000 1.0
H H13 1 0.65610100 0.75000000 0.37500000 1.0
H H14 1 0.25000000 0.65610100 0.62500000 1.0
H H15 1 0.25000000 0.84389900 0.12500000 1.0
O O16 1 0.34086800 0.40786500 0.36481500 1.0
O O17 1 0.65913200 0.59213500 0.36481500 1.0
O O18 1 0.90786500 0.15913200 0.13518500 1.0
O O19 1 0.15913200 0.40786500 0.88518500 1.0
O O20 1 0.09213500 0.84086800 0.13518500 1.0
O O21 1 0.34086800 0.09213500 0.38518500 1.0
O O22 1 0.59213500 0.15913200 0.11481500 1.0
O O23 1 0.90786500 0.34086800 0.61481500 1.0
O O24 1 0.84086800 0.90786500 0.86481500 1.0
O O25 1 0.15913200 0.09213500 0.86481500 1.0
O O26 1 0.40786500 0.65913200 0.63518500 1.0
O O27 1 0.65913200 0.90786500 0.38518500 1.0
O O28 1 0.59213500 0.34086800 0.63518500 1.0
O O29 1 0.84086800 0.59213500 0.88518500 1.0
O O30 1 0.09213500 0.65913200 0.61481500 1.0
O O31 1 0.40786500 0.84086800 0.11481500 1.0
| [
[
1.4860165126985228,
2.653896255791857,
-2.055573220215111
],
[
3.85583046801788,
1.3269481278959285,
1.222537124479389
],
[
0,
0,
0
],
[
-0.8837974426208351,
3.980844383687786,
1.2225371250903896
],
[
-1.0968751001531467,
4.64431844763575,
... | [
[
6.225644423337237,
0,
-2.055573220826111
],
[
-3.2536113979401917,
5.307792511583714,
-2.0555732196041103
],
[
0,
0,
6.55622069
]
] | [
19,
19,
33,
33,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.712434 | 4.3888 | 0.006971 | 122 | 122 | [
"As",
"H",
"K",
"O"
] |
mp-1205553 | mp-1205553 | Sr2LuTaO6 | # generated using pymatgen
data_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88124044
_cell_length_b 5.88124044
_cell_length_c 5.88124044
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuTaO6
_chemical_formula_sum 'Sr2 Lu1 Ta1 O6'
_cell_volume 143.84401862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76006200 0.23993800 0.23993800 1
O O5 1 0.23993800 0.76006200 0.76006200 1
O O6 1 0.23993800 0.76006200 0.23993800 1
O O7 1 0.76006200 0.23993800 0.76006200 1
O O8 1 0.23993800 0.23993800 0.76006200 1
O O9 1 0.76006200 0.76006200 0.23993800 1
| # generated using pymatgen
data_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31732999
_cell_length_b 8.31732999
_cell_length_c 8.31732999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuTaO6
_chemical_formula_sum 'Sr8 Lu4 Ta4 O24'
_cell_volume 575.37607321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu8 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23993800 0.00000000 1.0
O O17 1 0.00000000 0.76006200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73993800 1.0
O O19 1 0.00000000 0.50000000 0.26006200 1.0
O O20 1 0.73993800 0.50000000 0.00000000 1.0
O O21 1 0.76006200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73993800 0.50000000 1.0
O O23 1 0.00000000 0.26006200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23993800 1.0
O O25 1 0.00000000 0.00000000 0.76006200 1.0
O O26 1 0.73993800 0.00000000 0.50000000 1.0
O O27 1 0.76006200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23993800 0.50000000 1.0
O O29 1 0.50000000 0.76006200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23993800 1.0
O O31 1 0.50000000 0.50000000 0.76006200 1.0
O O32 1 0.23993800 0.50000000 0.50000000 1.0
O O33 1 0.26006200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73993800 0.00000000 1.0
O O35 1 0.50000000 0.26006200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73993800 1.0
O O37 1 0.50000000 0.00000000 0.26006200 1.0
O O38 1 0.23993800 0.00000000 0.00000000 1.0
O O39 1 0.26006200 0.50000000 0.00000000 1.0
| [
[
5.093303626804369,
3.6015095331554057,
8.821860659999999
],
[
1.6977678756014583,
1.2005031777184676,
2.9406202200000013
],
[
3.395535751202914,
2.4010063554369365,
5.88124044
],
[
0,
0,
0
],
[
2.512485932673582,
3.6498273850522183,
4.351... | [
[
5.093303626804369,
0,
2.9406202200000005
],
[
1.6977678756014565,
4.802012710873875,
2.94062022
],
[
0,
0,
5.881240439999999
]
] | [
38,
38,
71,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.604395 | 3.4874 | 0 | 225 | 225 | [
"Lu",
"O",
"Sr",
"Ta"
] |
mp-23925 | mp-23925 | TcH4NO4 | # generated using pymatgen
data_TcH4NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63579515
_cell_length_b 7.63579515
_cell_length_c 7.63579515
_cell_angle_alpha 131.61803707
_cell_angle_beta 131.61803707
_cell_angle_gamma 70.83296894
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcH4NO4
_chemical_formula_sum 'Tc2 H8 N2 O8'
_cell_volume 243.70253345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.50000000 0.50000000 0.00000000 1
Tc Tc1 1 0.25000000 0.75000000 0.50000000 1
H H2 1 0.07308100 0.18100000 0.15544800 1
H H3 1 0.93100000 0.27555200 0.60791800 1
H H4 1 0.67691900 0.06900000 0.34455200 1
H H5 1 0.81900000 0.97444800 0.89208200 1
H H6 1 0.02555200 0.91763300 0.84455200 1
H H7 1 0.72444800 0.33236700 0.65544800 1
H H8 1 0.66763300 0.32308100 0.39208200 1
H H9 1 0.08236700 0.92691900 0.10791800 1
N N10 1 0.75000000 0.25000000 0.50000000 1
N N11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 0.26950900 0.46482600 0.39536200 1
O O13 1 0.62414700 0.51950900 0.30468300 1
O O14 1 0.48049100 0.78517400 0.10463800 1
O O15 1 0.53517400 0.93053600 0.80468300 1
O O16 1 0.12585300 0.73049100 0.19531700 1
O O17 1 0.06946400 0.87414700 0.60463800 1
O O18 1 0.21482600 0.31946400 0.69531700 1
O O19 1 0.68053600 0.37585300 0.89536200 1
| # generated using pymatgen
data_TcH4NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25798400
_cell_length_b 6.25798400
_cell_length_c 12.44575200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcH4NO4
_chemical_formula_sum 'Tc4 H16 N4 O16'
_cell_volume 487.40506671
_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
Tc Tc0 1 0.50000000 0.00000000 0.25000000 1.0
Tc Tc1 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc2 1 0.00000000 0.50000000 0.75000000 1.0
Tc Tc3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.02376450 0.36831650 0.29931650 1.0
H H5 1 0.63168350 0.52376450 0.54931650 1.0
H H6 1 0.47623550 0.63168350 0.45068350 1.0
H H7 1 0.36831650 0.97623550 0.70068350 1.0
H H8 1 0.97623550 0.63168350 0.29931650 1.0
H H9 1 0.52376450 0.36831650 0.45068350 1.0
H H10 1 0.36831650 0.47623550 0.54931650 1.0
H H11 1 0.63168350 0.02376450 0.70068350 1.0
H H12 1 0.52376450 0.86831650 0.79931650 1.0
H H13 1 0.13168350 0.02376450 0.04931650 1.0
H H14 1 0.97623550 0.13168350 0.95068350 1.0
H H15 1 0.86831650 0.47623550 0.20068350 1.0
H H16 1 0.47623550 0.13168350 0.79931650 1.0
H H17 1 0.02376450 0.86831650 0.95068350 1.0
H H18 1 0.86831650 0.97623550 0.04931650 1.0
H H19 1 0.13168350 0.52376450 0.20068350 1.0
N N20 1 0.50000000 0.50000000 0.50000000 1.0
N N21 1 0.00000000 0.50000000 0.25000000 1.0
N N22 1 0.00000000 0.00000000 0.00000000 1.0
N N23 1 0.50000000 0.00000000 0.75000000 1.0
O O24 1 0.10002250 0.20466050 0.41948650 1.0
O O25 1 0.20466050 0.39997750 0.66948650 1.0
O O26 1 0.39997750 0.79533950 0.33051350 1.0
O O27 1 0.20466050 0.89997750 0.58051350 1.0
O O28 1 0.79533950 0.10002250 0.58051350 1.0
O O29 1 0.89997750 0.79533950 0.41948650 1.0
O O30 1 0.79533950 0.60002250 0.66948650 1.0
O O31 1 0.60002250 0.20466050 0.33051350 1.0
O O32 1 0.60002250 0.70466050 0.91948650 1.0
O O33 1 0.70466050 0.89997750 0.16948650 1.0
O O34 1 0.89997750 0.29533950 0.83051350 1.0
O O35 1 0.70466050 0.39997750 0.08051350 1.0
O O36 1 0.29533950 0.60002250 0.08051350 1.0
O O37 1 0.39997750 0.29533950 0.91948650 1.0
O O38 1 0.29533950 0.10002250 0.16948650 1.0
O O39 1 0.10002250 0.70466050 0.83051350 1.0
| [
[
2.278218949977869,
2.7954941107410356,
5.071401857387898
],
[
0.5631100217604097,
4.193241166111554,
1.2535042824084326
],
[
-0.6399339422794488,
5.130475294643258,
-1.7874389534322699
],
[
4.942364556074349,
1.806347656572871,
1.3550871246145635
],
... | [
[
5.708436806412787,
0,
-2.5643932926531727
],
[
-1.1519989064570495,
5.590988221482072,
-2.5643932925710318
],
[
0,
0,
7.635795150000001
]
] | [
43,
43,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.30414 | 3.3074 | 0.029849 | 88 | 88 | [
"H",
"N",
"O",
"Tc"
] |
mp-580329 | mp-580329 | Pu3Sn | # generated using pymatgen
data_Pu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73723600
_cell_length_b 4.73723600
_cell_length_c 4.73723600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Sn
_chemical_formula_sum 'Pu3 Sn1'
_cell_volume 106.31023128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.50000000 1
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1
Pu Pu2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73723600
_cell_length_b 4.73723600
_cell_length_c 4.73723600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Sn
_chemical_formula_sum 'Pu3 Sn1'
_cell_volume 106.31023128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.368618,
0,
2.368618
],
[
-1.4503602260514028e-16,
2.368618,
2.368618
],
[
2.368618,
2.368618,
2.9007204521028056e-16
],
[
0,
0,
0
]
] | [
[
4.737236,
0,
2.9007204521028056e-16
],
[
-2.9007204521028056e-16,
4.737236,
2.9007204521028056e-16
],
[
0,
0,
4.737236
]
] | [
94,
94,
94,
50
] | [
1,
1,
1
] | -0.271662 | 0 | 0 | 221 | 221 | [
"Pu",
"Sn"
] |
mp-1106198 | mp-1106198 | Eu5As4 | # generated using pymatgen
data_Eu5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01455700
_cell_length_b 8.05322400
_cell_length_c 8.67334303
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.51768077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5As4
_chemical_formula_sum 'Eu10 As8'
_cell_volume 496.47222460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.18850400 0.16510000 0.71725200 1
Eu Eu1 1 0.52874800 0.83490000 0.71725200 1
Eu Eu2 1 0.02874800 0.66510000 0.71725200 1
Eu Eu3 1 0.68850400 0.33490000 0.71725200 1
Eu Eu4 1 0.81149600 0.83490000 0.28274800 1
Eu Eu5 1 0.47125200 0.16510000 0.28274800 1
Eu Eu6 1 0.97125200 0.33490000 0.28274800 1
Eu Eu7 1 0.31149600 0.66510000 0.28274800 1
Eu Eu8 1 0.50000000 0.50000000 0.00000000 1
Eu Eu9 1 0.00000000 0.00000000 0.00000000 1
As As10 1 0.29989700 0.50000000 0.59979500 1
As As11 1 0.79989700 0.00000000 0.59979500 1
As As12 1 0.70010300 0.50000000 0.40020500 1
As As13 1 0.20010300 0.00000000 0.40020500 1
As As14 1 0.62444700 0.12452100 0.00000000 1
As As15 1 0.37555300 0.87547900 0.00000000 1
As As16 1 0.87555300 0.62452100 0.00000000 1
As As17 1 0.12444700 0.37547900 0.00000000 1
| # generated using pymatgen
data_Eu5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01455700
_cell_length_b 15.38422599
_cell_length_c 8.05322400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5As4
_chemical_formula_sum 'Eu20 As16'
_cell_volume 992.94444884
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.82987850 0.35862650 0.16510000 1.0
Eu Eu1 1 0.17012150 0.35862650 0.83490000 1.0
Eu Eu2 1 0.67012150 0.35862650 0.66510000 1.0
Eu Eu3 1 0.32987850 0.35862650 0.33490000 1.0
Eu Eu4 1 0.67012150 0.14137350 0.83490000 1.0
Eu Eu5 1 0.32987850 0.14137350 0.16510000 1.0
Eu Eu6 1 0.82987850 0.14137350 0.33490000 1.0
Eu Eu7 1 0.17012150 0.14137350 0.66510000 1.0
Eu Eu8 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu10 1 0.32987850 0.85862650 0.16510000 1.0
Eu Eu11 1 0.67012150 0.85862650 0.83490000 1.0
Eu Eu12 1 0.17012150 0.85862650 0.66510000 1.0
Eu Eu13 1 0.82987850 0.85862650 0.33490000 1.0
Eu Eu14 1 0.17012150 0.64137350 0.83490000 1.0
Eu Eu15 1 0.82987850 0.64137350 0.16510000 1.0
Eu Eu16 1 0.32987850 0.64137350 0.33490000 1.0
Eu Eu17 1 0.67012150 0.64137350 0.66510000 1.0
Eu Eu18 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu19 1 0.50000000 0.50000000 0.00000000 1.0
As As20 1 0.00000000 0.29989800 0.50000000 1.0
As As21 1 0.50000000 0.29989800 0.00000000 1.0
As As22 1 0.50000000 0.20010200 0.50000000 1.0
As As23 1 0.00000000 0.20010200 0.00000000 1.0
As As24 1 0.62444750 0.00000000 0.12452100 1.0
As As25 1 0.37555250 0.00000000 0.87547900 1.0
As As26 1 0.87555250 0.00000000 0.62452100 1.0
As As27 1 0.12444750 0.00000000 0.37547900 1.0
As As28 1 0.50000000 0.79989800 0.50000000 1.0
As As29 1 0.00000000 0.79989800 0.00000000 1.0
As As30 1 0.00000000 0.70010200 0.50000000 1.0
As As31 1 0.50000000 0.70010200 0.00000000 1.0
As As32 1 0.12444750 0.50000000 0.12452100 1.0
As As33 1 0.87555250 0.50000000 0.87547900 1.0
As As34 1 0.37555250 0.50000000 0.62452100 1.0
As As35 1 0.62444750 0.50000000 0.37547900 1.0
| [
[
1.3398593911155727,
1.3295872824,
5.522960390407804
],
[
3.758264935139714,
6.7236367176,
4.263069469614474
],
[
0.20433666010159157,
5.3561992824,
6.114521546349597
],
[
4.893787666153695,
2.6970247175999997,
3.6715083136726805
],
[
5.7679971589... | [
[
7.107856550076246,
0,
-3.7029041534702474
],
[
-4.931177497208322e-16,
8.053224,
4.931177497208322e-16
],
[
0,
0,
8.67334303
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.180477 | 0 | 0.031369 | 64 | 64 | [
"As",
"Eu"
] |
mp-1025212 | mp-1025212 | InAsPt5 | # generated using pymatgen
data_InAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06499900
_cell_length_b 4.06499900
_cell_length_c 7.16479600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsPt5
_chemical_formula_sum 'In1 As1 Pt5'
_cell_volume 118.39264293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
As As1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.28507700 1
Pt Pt3 1 0.00000000 0.50000000 0.71492300 1
Pt Pt4 1 0.50000000 0.00000000 0.28507700 1
Pt Pt5 1 0.50000000 0.00000000 0.71492300 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_InAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06499900
_cell_length_b 4.06499900
_cell_length_c 7.16479600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAsPt5
_chemical_formula_sum 'In1 As1 Pt5'
_cell_volume 118.39264293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
As As1 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.28507700 1.0
Pt Pt3 1 0.00000000 0.50000000 0.71492300 1.0
Pt Pt4 1 0.50000000 0.00000000 0.28507700 1.0
Pt Pt5 1 0.50000000 0.00000000 0.71492300 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.0324995,
2.0324995,
2.489094006943596e-16
],
[
0,
0,
3.582398
],
[
-1.244547003471798e-16,
2.0324995,
2.042518549292
],
[
-1.244547003471798e-16,
2.0324995,
5.122277450708
],
[
2.0324995,
0,
2.042518549292
],
[
2.0324995,
0,... | [
[
4.064999,
0,
2.489094006943596e-16
],
[
-2.489094006943596e-16,
4.064999,
2.489094006943596e-16
],
[
0,
0,
7.164796
]
] | [
49,
33,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.333242 | 0 | 0 | 123 | 123 | [
"In",
"As",
"Pt"
] |
mp-30858 | mp-30858 | ZrPt3 | # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05630100
_cell_length_b 4.05630100
_cell_length_c 4.05630100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPt3
_chemical_formula_sum 'Zr1 Pt3'
_cell_volume 66.74066409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05630100
_cell_length_b 4.05630100
_cell_length_c 4.05630100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPt3
_chemical_formula_sum 'Zr1 Pt3'
_cell_volume 66.74066409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0281505,
2.0281505,
2.483768018014104e-16
],
[
2.0281505,
0,
2.0281505
],
[
-1.241884009007052e-16,
2.0281505,
2.0281505
]
] | [
[
4.056301,
0,
2.483768018014104e-16
],
[
-2.483768018014104e-16,
4.056301,
2.483768018014104e-16
],
[
0,
0,
4.056301
]
] | [
40,
78,
78,
78
] | [
1,
1,
1
] | -1.006948 | 0 | 0.014979 | 221 | 221 | [
"Zr",
"Pt"
] |
mp-973938 | mp-973938 | LuCoGe2 | # generated using pymatgen
data_LuCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59039512
_cell_length_b 8.59039512
_cell_length_c 4.11945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.62412673
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoGe2
_chemical_formula_sum 'Lu2 Co2 Ge4'
_cell_volume 139.78467844
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10980200 0.89019800 0.25000000 1
Lu Lu1 1 0.89019800 0.10980200 0.75000000 1
Co Co2 1 0.32164100 0.67835900 0.25000000 1
Co Co3 1 0.67835900 0.32164100 0.75000000 1
Ge Ge4 1 0.74862300 0.25137700 0.25000000 1
Ge Ge5 1 0.25137700 0.74862300 0.75000000 1
Ge Ge6 1 0.45602300 0.54397700 0.25000000 1
Ge Ge7 1 0.54397700 0.45602300 0.75000000 1
| # generated using pymatgen
data_LuCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06555200
_cell_length_b 16.69283799
_cell_length_c 4.11945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoGe2
_chemical_formula_sum 'Lu4 Co4 Ge8'
_cell_volume 279.56935659
_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 0.89019800 0.25000000 1.0
Lu Lu1 1 0.50000000 0.60980200 0.75000000 1.0
Lu Lu2 1 0.50000000 0.39019800 0.25000000 1.0
Lu Lu3 1 0.00000000 0.10980200 0.75000000 1.0
Co Co4 1 0.00000000 0.67835900 0.25000000 1.0
Co Co5 1 0.50000000 0.82164100 0.75000000 1.0
Co Co6 1 0.50000000 0.17835900 0.25000000 1.0
Co Co7 1 0.00000000 0.32164100 0.75000000 1.0
Ge Ge8 1 0.50000000 0.75137700 0.25000000 1.0
Ge Ge9 1 0.00000000 0.74862300 0.75000000 1.0
Ge Ge10 1 0.00000000 0.54397700 0.25000000 1.0
Ge Ge11 1 0.50000000 0.95602300 0.75000000 1.0
Ge Ge12 1 0.00000000 0.25137700 0.25000000 1.0
Ge Ge13 1 0.50000000 0.24862300 0.75000000 1.0
Ge Ge14 1 0.50000000 0.04397700 0.25000000 1.0
Ge Ge15 1 0.00000000 0.45602300 0.75000000 1.0
| [
[
0.43372735478487706,
1.0298639999999997,
1.7808505389465534
],
[
3.5163587527985642,
3.0895919999999997,
5.84749843448119
],
[
1.2705096457292457,
1.0298639999999997,
5.216613068954192
],
[
2.679576461854196,
3.0895919999999997,
2.411735904473551
],
... | [
[
3.950086107583441,
0,
-0.9620461465722566
],
[
6.624590497946317e-16,
4.119456,
2.5224393023141793e-16
],
[
0,
0,
8.59039512
]
] | [
71,
71,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.557872 | 0 | 0.060795 | 63 | 63 | [
"Co",
"Ge",
"Lu"
] |
mp-1210750 | mp-1210750 | Li2ZnPb | # generated using pymatgen
data_Li2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73395545
_cell_length_b 4.73395545
_cell_length_c 4.73395545
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZnPb
_chemical_formula_sum 'Li2 Zn1 Pb1'
_cell_volume 75.01662161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69482400
_cell_length_b 6.69482400
_cell_length_c 6.69482400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZnPb
_chemical_formula_sum 'Li8 Zn4 Pb4'
_cell_volume 300.06648658
_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 0.75000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.75000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.3665752266945979,
0.9663146097972932,
2.366977725
],
[
2.733150453389196,
1.9326292195945873,
4.73395545
],
[
4.099725680083794,
2.898943829391881,
7.100933175000001
],
[
0,
0,
0
]
] | [
[
4.099725680083794,
0,
2.3669777250000004
],
[
1.366575226694598,
3.8652584391891747,
2.3669777250000004
],
[
0,
0,
4.73395545
]
] | [
3,
3,
30,
82
] | [
1,
1,
1
] | -0.219704 | 0 | 0.039099 | 216 | 216 | [
"Li",
"Pb",
"Zn"
] |
mp-567271 | mp-567271 | Np(CuSi)2 | # generated using pymatgen
data_Np(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74127835
_cell_length_b 5.74127835
_cell_length_c 5.74127835
_cell_angle_alpha 139.75415165
_cell_angle_beta 139.75415165
_cell_angle_gamma 58.22677509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CuSi)2
_chemical_formula_sum 'Np1 Cu2 Si2'
_cell_volume 78.27693387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 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 0.38300300 0.38300300 0.00000000 1
Si Si4 1 0.61699700 0.61699700 0.00000000 1
| # generated using pymatgen
data_Np(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95040600
_cell_length_b 3.95040600
_cell_length_c 10.03183399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CuSi)2
_chemical_formula_sum 'Np2 Cu4 Si4'
_cell_volume 156.55386743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 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 0.00000000 0.00000000 0.61699700 1.0
Si Si7 1 0.50000000 0.50000000 0.88300300 1.0
Si Si8 1 0.50000000 0.50000000 0.11699700 1.0
Si Si9 1 0.00000000 0.00000000 0.38300300 1.0
| [
[
0,
0,
0
],
[
2.6574527796633776,
0.9189204653809374,
1.5115596635534363
],
[
0.5538381565178215,
2.7567613961428123,
1.5115596639367122
],
[
1.229934062430208,
1.4077971800091804,
3.3567906036717594
],
[
1.9813568737509912,
2.2678846815145692... | [
[
3.709260091236155,
0,
-1.3590795116382015
],
[
-0.4979691550549564,
3.6756818615237505,
-1.3590795108716498
],
[
0,
0,
5.74127835
]
] | [
93,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.083264 | 0 | 0.050835 | 139 | 139 | [
"Cu",
"Np",
"Si"
] |
mp-777571 | mp-777571 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187935
_cell_length_b 5.58187935
_cell_length_c 7.32999819
_cell_angle_alpha 72.55314175
_cell_angle_beta 72.55314175
_cell_angle_gamma 71.35577586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 201.11864950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30164100 0.30164100 0.17290600 1
Mn Mn1 1 0.66233400 0.66233400 0.32683900 1
Mn Mn2 1 0.35182600 0.35182600 0.68262400 1
Mn Mn3 1 0.68549200 0.68549200 0.81949700 1
Mn Mn4 1 0.00249700 0.00249700 0.50532000 1
Mn Mn5 1 0.99455700 0.99455700 0.99940400 1
O O6 1 0.96520500 0.35280000 0.33452700 1
O O7 1 0.64978300 0.04470100 0.66719000 1
O O8 1 0.77075700 0.77075700 0.03312600 1
O O9 1 0.21703000 0.21703000 0.97662400 1
O O10 1 0.57766000 0.57766000 0.62113700 1
O O11 1 0.04470100 0.64978300 0.66719000 1
O O12 1 0.35280000 0.96520500 0.33452700 1
F F13 1 0.11928200 0.11928200 0.70526400 1
F F14 1 0.42220700 0.42220700 0.35997200 1
F F15 1 0.89874400 0.89874400 0.29224400 1
F F16 1 0.67672200 0.30676100 0.00080500 1
F F17 1 0.30676100 0.67672200 0.00080500 1
| # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06841800
_cell_length_b 6.51101400
_cell_length_c 7.32999819
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.65996849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn12 O14 F10'
_cell_volume 402.23729909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19835900 0.50000000 0.17290600 1.0
Mn Mn1 1 0.83766600 0.50000000 0.32683900 1.0
Mn Mn2 1 0.14817400 0.50000000 0.68262400 1.0
Mn Mn3 1 0.81450800 0.50000000 0.81949700 1.0
Mn Mn4 1 0.49750300 0.50000000 0.50532000 1.0
Mn Mn5 1 0.50544300 0.50000000 0.99940400 1.0
Mn Mn6 1 0.69835900 0.00000000 0.17290600 1.0
Mn Mn7 1 0.33766600 0.00000000 0.32683900 1.0
Mn Mn8 1 0.64817400 0.00000000 0.68262400 1.0
Mn Mn9 1 0.31450800 0.00000000 0.81949700 1.0
Mn Mn10 1 0.99750300 0.00000000 0.50532000 1.0
Mn Mn11 1 0.00544300 0.00000000 0.99940400 1.0
O O12 1 0.84099750 0.19379750 0.33452700 1.0
O O13 1 0.15275800 0.19745900 0.66719000 1.0
O O14 1 0.72924300 0.50000000 0.03312600 1.0
O O15 1 0.28297000 0.50000000 0.97662400 1.0
O O16 1 0.92234000 0.50000000 0.62113700 1.0
O O17 1 0.15275800 0.80254100 0.66719000 1.0
O O18 1 0.84099750 0.80620250 0.33452700 1.0
O O19 1 0.34099750 0.69379750 0.33452700 1.0
O O20 1 0.65275800 0.69745900 0.66719000 1.0
O O21 1 0.22924300 0.00000000 0.03312600 1.0
O O22 1 0.78297000 0.00000000 0.97662400 1.0
O O23 1 0.42234000 0.00000000 0.62113700 1.0
O O24 1 0.65275800 0.30254100 0.66719000 1.0
O O25 1 0.34099750 0.30620250 0.33452700 1.0
F F26 1 0.38071800 0.50000000 0.70526400 1.0
F F27 1 0.07779300 0.50000000 0.35997200 1.0
F F28 1 0.60125600 0.50000000 0.29224400 1.0
F F29 1 0.00825850 0.31501950 0.00080500 1.0
F F30 1 0.00825850 0.68498050 0.00080500 1.0
F F31 1 0.88071800 0.00000000 0.70526400 1.0
F F32 1 0.57779300 0.00000000 0.35997200 1.0
F F33 1 0.10125600 0.00000000 0.29224400 1.0
F F34 1 0.50825850 0.81501950 0.00080500 1.0
F F35 1 0.50825850 0.18498050 0.00080500 1.0
| [
[
4.657809037799538,
3.5983256539086628,
8.400096165530604
],
[
2.2521135212084604,
1.7398390086656335,
6.064481046944917
],
[
4.323092729193264,
3.339745220433321,
4.495888408740563
],
[
2.0976578018759073,
1.62051638879073,
2.3757859527347396
],
[
... | [
[
5.325087472594318,
0,
1.6735652025467878
],
[
1.3445610001819168,
5.152544255760523,
1.6735652025467869
],
[
0,
0,
7.32999819
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.213458 | 0 | 0.076745 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1220803 | mp-1220803 | NaLaScSbO6 | # generated using pymatgen
data_NaLaScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70402700
_cell_length_b 5.68707600
_cell_length_c 9.80458884
_cell_angle_alpha 54.72140937
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaScSbO6
_chemical_formula_sum 'Na2 La2 Sc2 Sb2 O12'
_cell_volume 259.64396177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24567400 0.25655300 0.74974900 1
Na Na1 1 0.75432600 0.25655300 0.24974900 1
La La2 1 0.26033300 0.73515800 0.25014400 1
La La3 1 0.73966700 0.73515800 0.75014400 1
Sc Sc4 1 0.24899000 0.99647700 0.50226300 1
Sc Sc5 1 0.75101000 0.99647700 0.00226300 1
Sb Sb6 1 0.75134700 0.50049700 0.49893200 1
Sb Sb7 1 0.24865300 0.50049700 0.99893200 1
O O8 1 0.75483500 0.16282300 0.74169000 1
O O9 1 0.24516500 0.16282300 0.24169000 1
O O10 1 0.74275500 0.82530900 0.25618400 1
O O11 1 0.25724500 0.82530900 0.75618400 1
O O12 1 0.98005700 0.70934800 0.54841800 1
O O13 1 0.01994300 0.70934800 0.04841800 1
O O14 1 0.50792000 0.30129400 0.45260200 1
O O15 1 0.49208000 0.30129400 0.95260200 1
O O16 1 0.50156700 0.69138700 0.54788600 1
O O17 1 0.49843300 0.69138700 0.04788600 1
O O18 1 0.01123500 0.32115400 0.45213200 1
O O19 1 0.98876500 0.32115400 0.95213200 1
| # generated using pymatgen
data_NaLaScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68707600
_cell_length_b 5.70402700
_cell_length_c 9.80458884
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.27859063
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaScSbO6
_chemical_formula_sum 'Na2 La2 Sc2 Sb2 O12'
_cell_volume 259.64396180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74344700 0.75432600 0.74974900 1.0
Na Na1 1 0.74344700 0.24567400 0.24974900 1.0
La La2 1 0.26484200 0.73966700 0.25014400 1.0
La La3 1 0.26484200 0.26033300 0.75014400 1.0
Sc Sc4 1 0.00352300 0.75101000 0.50226300 1.0
Sc Sc5 1 0.00352300 0.24899000 0.00226300 1.0
Sb Sb6 1 0.49950300 0.24865300 0.49893200 1.0
Sb Sb7 1 0.49950300 0.75134700 0.99893200 1.0
O O8 1 0.83717700 0.24516500 0.74169000 1.0
O O9 1 0.83717700 0.75483500 0.24169000 1.0
O O10 1 0.17469100 0.25724500 0.25618400 1.0
O O11 1 0.17469100 0.74275500 0.75618400 1.0
O O12 1 0.29065200 0.01994300 0.54841800 1.0
O O13 1 0.29065200 0.98005700 0.04841800 1.0
O O14 1 0.69870600 0.49208000 0.45260200 1.0
O O15 1 0.69870600 0.50792000 0.95260200 1.0
O O16 1 0.30861300 0.49843300 0.54788600 1.0
O O17 1 0.30861300 0.50156700 0.04788600 1.0
O O18 1 0.67884600 0.98876500 0.45213200 1.0
O O19 1 0.67884600 0.01123500 0.95213200 1.0
| [
[
0.03583978628304337,
1.401331129198,
2.0031301228399254
],
[
2.879364562786102,
4.302695870802,
6.013825692191235
],
[
5.603461298676032,
1.4849464609910001,
6.0189718293951415
],
[
2.7599365221729735,
4.219080539009,
2.0082762600438313
],
[
2.83... | [
[
5.6870495530061165,
0,
0.01734391619373198
],
[
-3.49270920390004e-16,
5.704027,
3.49270920390004e-16
],
[
0,
0,
8.004047222508888
]
] | [
11,
11,
57,
57,
21,
21,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.994044 | 3.3391 | 0.016869 | 7 | 7 | [
"La",
"Na",
"O",
"Sb",
"Sc"
] |
mp-1363 | mp-1363 | Na2Au | # generated using pymatgen
data_Na2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96228146
_cell_length_b 5.96228146
_cell_length_c 5.96228146
_cell_angle_alpha 102.79886270
_cell_angle_beta 102.79886270
_cell_angle_gamma 123.84455987
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Au
_chemical_formula_sum 'Na4 Au2'
_cell_volume 155.31922305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82974000 0.32974000 0.15948100 1
Na Na1 1 0.67026000 0.82974000 0.50000000 1
Na Na2 1 0.17026000 0.67026000 0.84051900 1
Na Na3 1 0.32974000 0.17026000 0.50000000 1
Au Au4 1 0.75000000 0.75000000 0.00000000 1
Au Au5 1 0.25000000 0.25000000 0.00000000 1
| # generated using pymatgen
data_Na2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43958400
_cell_length_b 7.43958400
_cell_length_c 5.61252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Au
_chemical_formula_sum 'Na8 Au4'
_cell_volume 310.63844578
_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 0.82974050 0.32974050 0.50000000 1.0
Na Na1 1 0.82974050 0.67025950 0.00000000 1.0
Na Na2 1 0.17025950 0.67025950 0.50000000 1.0
Na Na3 1 0.17025950 0.32974050 0.00000000 1.0
Na Na4 1 0.32974050 0.82974050 0.00000000 1.0
Na Na5 1 0.32974050 0.17025950 0.50000000 1.0
Na Na6 1 0.67025950 0.17025950 0.00000000 1.0
Na Na7 1 0.67025950 0.82974050 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.25000000 1.0
Au Au9 1 0.00000000 0.00000000 0.75000000 1.0
Au Au10 1 0.50000000 0.50000000 0.75000000 1.0
Au Au11 1 0.50000000 0.50000000 0.25000000 1.0
| [
[
1.2379930924847735,
0.8389626058405112,
3.641548955094322
],
[
2.870862203522309,
2.6302901469156543,
6.542880133376929
],
[
6.189980318387055,
4.421617687990798,
6.283189780394892
],
[
4.55711120734952,
2.6302901469156543,
3.381858602112285
],
[
... | [
[
4.951982273661494,
0,
2.6416381835244813
],
[
2.4759911372103347,
5.260580293831309,
1.3208190919647325
],
[
0,
0,
5.962281460000001
]
] | [
11,
11,
11,
11,
79,
79
] | [
1,
1,
1
] | -0.283101 | 0 | 0 | 140 | 140 | [
"Au",
"Na"
] |
mp-16318 | mp-16318 | RbTiS2 | # generated using pymatgen
data_RbTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93654361
_cell_length_b 7.93654361
_cell_length_c 7.93654342
_cell_angle_alpha 26.84818743
_cell_angle_beta 26.84818743
_cell_angle_gamma 26.84819107
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTiS2
_chemical_formula_sum 'Rb1 Ti1 S2'
_cell_volume 89.91961041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81802400 0.81802400 0.81802400 1
Ti Ti1 1 0.98685100 0.98685100 0.98685100 1
S S2 1 0.59369000 0.59369000 0.59369000 1
S S3 1 0.37943500 0.37943500 0.37943500 1
| # generated using pymatgen
data_RbTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68504773
_cell_length_b 3.68504773
_cell_length_c 22.93817305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTiS2
_chemical_formula_sum 'Rb3 Ti3 S6'
_cell_volume 269.75884381
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.15135733 1.0
Rb Rb1 1 0.33333333 0.66666667 0.48469067 1.0
Rb Rb2 1 0.00000000 0.00000000 0.81802400 1.0
Ti Ti3 1 0.66666667 0.33333333 0.32018433 1.0
Ti Ti4 1 0.33333333 0.66666667 0.65351767 1.0
Ti Ti5 1 0.00000000 0.00000000 0.98685100 1.0
S S6 1 0.33333333 0.66666667 0.26035667 1.0
S S7 1 0.33333333 0.66666667 0.04610167 1.0
S S8 1 0.00000000 0.00000000 0.59369000 1.0
S S9 1 0.00000000 0.00000000 0.37943500 1.0
S S10 1 0.66666667 0.33333333 0.92702333 1.0
S S11 1 0.66666667 0.33333333 0.71276833 1.0
| [
[
4.314628880164058,
2.585691627874297,
5.732435389042192
],
[
5.205098902989131,
3.119336802660286,
2.001593043977508
],
[
3.131389812358317,
1.8765944062187556,
2.753361962809427
],
[
2.001311953127353,
1.1993558903192132,
7.488100047605305
]
] | [
[
3.5843658887510954,
0,
0.8555091982927352
],
[
1.69008679254439,
3.1608994697885358,
0.8555091982927352
],
[
0,
0,
7.93654342
]
] | [
37,
22,
16,
16
] | [
1,
1,
1
] | -1.52055 | 0 | 0 | 160 | 160 | [
"Rb",
"Ti",
"S"
] |
mp-551101 | mp-551101 | HoBi2IO4 | # generated using pymatgen
data_HoBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93736900
_cell_length_b 3.93736900
_cell_length_c 9.68703700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi2IO4
_chemical_formula_sum 'Ho1 Bi2 I1 O4'
_cell_volume 150.17692026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.25646200 1
Bi Bi2 1 0.50000000 0.50000000 0.74353800 1
I I3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.14152400 1
O O5 1 0.50000000 0.00000000 0.85847600 1
O O6 1 0.00000000 0.50000000 0.85847600 1
O O7 1 0.50000000 0.00000000 0.14152400 1
| # generated using pymatgen
data_HoBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93736900
_cell_length_b 3.93736900
_cell_length_c 9.68703700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBi2IO4
_chemical_formula_sum 'Ho1 Bi2 I1 O4'
_cell_volume 150.17692026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.25646200 1.0
Bi Bi2 1 0.50000000 0.50000000 0.74353800 1.0
I I3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.14152400 1.0
O O5 1 0.50000000 0.00000000 0.85847600 1.0
O O6 1 0.00000000 0.50000000 0.85847600 1.0
O O7 1 0.50000000 0.00000000 0.14152400 1.0
| [
[
0,
0,
0
],
[
1.9686844999999997,
1.9686845,
2.4843568830940006
],
[
1.9686844999999997,
1.9686845,
7.202680116906
],
[
0,
0,
4.8435185
],
[
-1.2054715857280037e-16,
1.9686845,
1.3709482243880002
],
[
1.9686845,
0,
8.316088... | [
[
3.937369,
0,
2.4109431714560074e-16
],
[
-2.4109431714560074e-16,
3.937369,
2.4109431714560074e-16
],
[
0,
0,
9.687037
]
] | [
67,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.329559 | 1.4168 | 0 | 123 | 123 | [
"Ho",
"Bi",
"I",
"O"
] |
mp-12607 | mp-12607 | PrPt | # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84172840
_cell_length_b 5.84172840
_cell_length_c 4.59203800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.37598003
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPt
_chemical_formula_sum 'Pr2 Pt2'
_cell_volume 99.93936577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86278500 0.13721500 0.25000000 1
Pr Pr1 1 0.13721500 0.86278500 0.75000000 1
Pt Pt2 1 0.58771600 0.41228400 0.25000000 1
Pt Pt3 1 0.41228400 0.58771600 0.75000000 1
| # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95993400
_cell_length_b 10.99191000
_cell_length_c 4.59203800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPt
_chemical_formula_sum 'Pr4 Pt4'
_cell_volume 199.87873162
_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 0.50000000 0.63721500 0.25000000 1.0
Pr Pr1 1 0.00000000 0.86278500 0.75000000 1.0
Pr Pr2 1 0.00000000 0.13721500 0.25000000 1.0
Pr Pr3 1 0.50000000 0.36278500 0.75000000 1.0
Pt Pt4 1 0.50000000 0.91228400 0.25000000 1.0
Pt Pt5 1 0.00000000 0.58771600 0.75000000 1.0
Pt Pt6 1 0.00000000 0.41228400 0.25000000 1.0
Pt Pt7 1 0.50000000 0.08771600 0.75000000 1.0
| [
[
3.2143439061353662,
1.1480095,
3.0805867016373076
],
[
0.5112005877250593,
3.4440285,
1.4189809357732965
],
[
2.189562107753673,
1.1480095,
0.23601674192281027
],
[
1.5359823861067516,
3.4440285,
4.263550895487794
]
] | [
[
3.7255444938604247,
0,
-1.3421607625893976
],
[
7.384560315975801e-16,
4.592038,
2.8118123191315064e-16
],
[
0,
0,
5.841728400000001
]
] | [
59,
59,
78,
78
] | [
1,
1,
1
] | -1.106572 | 0 | 0.004796 | 63 | 63 | [
"Pr",
"Pt"
] |
mp-1113427 | mp-1113427 | CsRb2AsF6 | # generated using pymatgen
data_CsRb2AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89093943
_cell_length_b 6.89093943
_cell_length_c 6.89093943
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2AsF6
_chemical_formula_sum 'Cs1 Rb2 As1 F6'
_cell_volume 231.37706083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78733400 0.21266600 0.21266600 1
F F5 1 0.21266600 0.21266600 0.78733400 1
F F6 1 0.21266600 0.78733400 0.78733400 1
F F7 1 0.21266600 0.78733400 0.21266600 1
F F8 1 0.78733400 0.21266600 0.78733400 1
F F9 1 0.78733400 0.78733400 0.21266600 1
| # generated using pymatgen
data_CsRb2AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74526000
_cell_length_b 9.74526000
_cell_length_c 9.74526000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2AsF6
_chemical_formula_sum 'Cs4 Rb8 As4 F24'
_cell_volume 925.50824315
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21266600 0.00000000 1.0
F F17 1 0.71266600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78733400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71266600 1.0
F F20 1 0.00000000 0.50000000 0.28733400 1.0
F F21 1 0.78733400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71266600 0.50000000 1.0
F F23 1 0.71266600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28733400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21266600 1.0
F F26 1 0.00000000 0.00000000 0.78733400 1.0
F F27 1 0.78733400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21266600 0.50000000 1.0
F F29 1 0.21266600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78733400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21266600 1.0
F F32 1 0.50000000 0.50000000 0.78733400 1.0
F F33 1 0.28733400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71266600 0.00000000 1.0
F F35 1 0.21266600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28733400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71266600 1.0
F F38 1 0.50000000 0.00000000 0.28733400 1.0
F F39 1 0.28733400 0.50000000 0.00000000 1.0
| [
[
3.9784857348799054,
2.8132142419875277,
6.8909394299999995
],
[
1.9892428674399514,
1.4066071209937656,
3.4454697149999984
],
[
5.967728602319859,
4.21982136298129,
10.336409145
],
[
0,
0,
0
],
[
2.8353315147339226,
4.429878444002014,
4.9... | [
[
5.96772860231986,
0,
3.4454697149999993
],
[
1.9892428674399532,
5.626428483975053,
3.4454697150000007
],
[
0,
0,
6.89093943
]
] | [
55,
37,
37,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715837 | 3.8713 | 0.068545 | 225 | 225 | [
"As",
"Cs",
"F",
"Rb"
] |
mp-632 | mp-632 | TmCo2 | # generated using pymatgen
data_TmCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02398237
_cell_length_b 5.02398237
_cell_length_c 5.02398237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo2
_chemical_formula_sum 'Tm2 Co4'
_cell_volume 89.66631489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.12500000 0.62500000 0.12500000 1
Co Co3 1 0.12500000 0.12500000 0.62500000 1
Co Co4 1 0.62500000 0.12500000 0.12500000 1
Co Co5 1 0.12500000 0.12500000 0.12500000 1
| # generated using pymatgen
data_TmCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10498400
_cell_length_b 7.10498400
_cell_length_c 7.10498400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo2
_chemical_formula_sum 'Tm8 Co16'
_cell_volume 358.66526026
_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 0.25000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.00000000 0.00000000 0.00000000 1.0
Co Co8 1 0.37500000 0.37500000 0.62500000 1.0
Co Co9 1 0.12500000 0.37500000 0.87500000 1.0
Co Co10 1 0.37500000 0.12500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.62500000 1.0
Co Co12 1 0.37500000 0.87500000 0.12500000 1.0
Co Co13 1 0.12500000 0.87500000 0.37500000 1.0
Co Co14 1 0.37500000 0.62500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.12500000 1.0
Co Co16 1 0.87500000 0.37500000 0.12500000 1.0
Co Co17 1 0.62500000 0.37500000 0.37500000 1.0
Co Co18 1 0.87500000 0.12500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.12500000 1.0
Co Co20 1 0.87500000 0.87500000 0.62500000 1.0
Co Co21 1 0.62500000 0.87500000 0.87500000 1.0
Co Co22 1 0.87500000 0.62500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.62500000 1.0
| [
[
1.450298786861717,
1.0255161069365437,
2.511991185
],
[
2.9005975737234335,
2.0510322138730865,
5.023982369999998
],
[
5.076045754016009,
3.5893063742779017,
8.791969147499998
],
[
4.350896360585151,
1.538274160404815,
7.535973554999998
],
[
5.07... | [
[
4.350896360585151,
0,
2.5119911849999994
],
[
1.4502987868617168,
4.102064427746173,
2.511991185
],
[
0,
0,
5.023982369999999
]
] | [
69,
69,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.263912 | 0 | 0 | 227 | 227 | [
"Tm",
"Co"
] |
mp-1221842 | mp-1221842 | Mn3B4Mo3 | # generated using pymatgen
data_Mn3B4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70171739
_cell_length_b 5.70171739
_cell_length_c 3.09196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.04621753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B4Mo3
_chemical_formula_sum 'Mn3 B4 Mo3'
_cell_volume 100.50156760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50018300 0.99695000 0.00000000 1
Mn Mn1 1 0.99695000 0.50018300 0.00000000 1
Mn Mn2 1 0.67348700 0.67348700 0.50000000 1
B B3 1 0.11342800 0.11342800 0.00000000 1
B B4 1 0.87232300 0.87232300 0.00000000 1
B B5 1 0.62285900 0.40076600 0.00000000 1
B B6 1 0.40076600 0.62285900 0.00000000 1
Mo Mo7 1 0.32709700 0.32709700 0.50000000 1
Mo Mo8 1 0.17434500 0.81856200 0.50000000 1
Mo Mo9 1 0.81856200 0.17434500 0.50000000 1
| # generated using pymatgen
data_Mn3B4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98949199
_cell_length_b 8.13672799
_cell_length_c 3.09196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B4Mo3
_chemical_formula_sum 'Mn6 B8 Mo6'
_cell_volume 201.00313491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74856650 0.75161650 0.00000000 1.0
Mn Mn1 1 0.74856650 0.24838350 0.00000000 1.0
Mn Mn2 1 0.67348700 0.00000000 0.50000000 1.0
Mn Mn3 1 0.24856650 0.25161650 0.00000000 1.0
Mn Mn4 1 0.24856650 0.74838350 0.00000000 1.0
Mn Mn5 1 0.17348700 0.50000000 0.50000000 1.0
B B6 1 0.11342800 0.00000000 0.00000000 1.0
B B7 1 0.87232300 0.00000000 0.00000000 1.0
B B8 1 0.51181250 0.11104650 0.00000000 1.0
B B9 1 0.51181250 0.88895350 0.00000000 1.0
B B10 1 0.61342800 0.50000000 0.00000000 1.0
B B11 1 0.37232300 0.50000000 0.00000000 1.0
B B12 1 0.01181250 0.61104650 0.00000000 1.0
B B13 1 0.01181250 0.38895350 0.00000000 1.0
Mo Mo14 1 0.32709700 0.00000000 0.50000000 1.0
Mo Mo15 1 0.49645350 0.67789150 0.50000000 1.0
Mo Mo16 1 0.49645350 0.32210850 0.50000000 1.0
Mo Mo17 1 0.82709700 0.50000000 0.50000000 1.0
Mo Mo18 1 0.99645350 0.17789150 0.50000000 1.0
Mo Mo19 1 0.99645350 0.82210850 0.50000000 1.0
| [
[
-3.48006627406729e-16,
5.683379528677572,
2.748112401102522
],
[
-1.7459952747497867e-16,
2.851426674148688,
5.6322544827127725
],
[
1.5459799999999997,
3.839392375375367,
3.7699176702938955
],
[
3.09196,
0.6466265842608352,
0.6349257246332835
],
[
... | [
[
3.09196,
0,
1.893279458545825e-16
],
[
-3.4907129485604e-16,
5.700766867623825,
-0.10410723524735217
],
[
0,
0,
5.70171739
]
] | [
25,
25,
25,
5,
5,
5,
5,
42,
42,
42
] | [
1,
1,
1
] | -0.424415 | 0 | 0.03167 | 38 | 38 | [
"B",
"Mn",
"Mo"
] |
mp-862717 | mp-862717 | LiAlAu2 | # generated using pymatgen
data_LiAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46168681
_cell_length_b 4.46168681
_cell_length_c 4.46168681
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlAu2
_chemical_formula_sum 'Li1 Al1 Au2'
_cell_volume 62.80326860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 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_LiAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30977800
_cell_length_b 6.30977800
_cell_length_c 6.30977800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlAu2
_chemical_formula_sum 'Li4 Al4 Au8'
_cell_volume 251.21307414
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 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
| [
[
0,
0,
0
],
[
2.575956080793302,
1.8214760127676661,
4.461686809999999
],
[
3.863934121189953,
2.7322140191515,
6.692530214999999
],
[
1.2879780403966508,
0.9107380063838325,
2.230843404999999
]
] | [
[
3.863934121189954,
0,
2.2308434049999994
],
[
1.2879780403966505,
3.642952025535333,
2.2308434049999994
],
[
0,
0,
4.46168681
]
] | [
3,
13,
79,
79
] | [
1,
1,
1
] | -0.551761 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Au"
] |
mp-1187326 | mp-1187326 | TbCdPt2 | # generated using pymatgen
data_TbCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82205247
_cell_length_b 4.82205247
_cell_length_c 4.82205247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdPt2
_chemical_formula_sum 'Tb1 Cd1 Pt2'
_cell_volume 79.28313180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TbCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81941200
_cell_length_b 6.81941200
_cell_length_c 6.81941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdPt2
_chemical_formula_sum 'Tb4 Cd4 Pt8'
_cell_volume 317.13252742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 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
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.784013291601001,
1.968594677404547,
4.822052470000001
],
[
1.3920066458005014,
0.9842973387022735,
2.4110262350000013
],
[
4.1760199374015,
2.9528920161068215,
7.233078705
]
] | [
[
4.1760199374015,
0,
2.4110262349999996
],
[
1.392006645800499,
3.937189354809096,
2.411026235
],
[
0,
0,
4.82205247
]
] | [
65,
48,
78,
78
] | [
1,
1,
1
] | -0.812292 | 0 | 0.014284 | 225 | 225 | [
"Cd",
"Pt",
"Tb"
] |
mp-1214760 | mp-1214760 | AuI2 | # generated using pymatgen
data_AuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18808400
_cell_length_b 4.18808400
_cell_length_c 15.64139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuI2
_chemical_formula_sum 'Au2 I4'
_cell_volume 274.35072499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.75000000 1
Au Au1 1 0.00000000 0.00000000 0.25000000 1
I I2 1 0.00000000 0.50000000 0.86267300 1
I I3 1 0.50000000 0.00000000 0.36267300 1
I I4 1 0.50000000 0.00000000 0.63732700 1
I I5 1 0.00000000 0.50000000 0.13732700 1
| # generated using pymatgen
data_AuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18808400
_cell_length_b 4.18808400
_cell_length_c 15.64139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuI2
_chemical_formula_sum 'Au2 I4'
_cell_volume 274.35072499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.75000000 1.0
Au Au1 1 0.00000000 0.00000000 0.25000000 1.0
I I2 1 0.00000000 0.50000000 0.86267300 1.0
I I3 1 0.50000000 0.00000000 0.36267300 1.0
I I4 1 0.50000000 0.00000000 0.63732700 1.0
I I5 1 0.00000000 0.50000000 0.13732700 1.0
| [
[
0,
0,
11.7310425
],
[
0,
0,
3.9103475
],
[
-1.2822309162900608e-16,
2.094042,
13.49340483547
],
[
2.094042,
0,
5.67270983547
],
[
2.094042,
0,
9.96868016453
],
[
-1.2822309162900608e-16,
2.094042,
2.14798516453
]
] | [
[
4.188084,
0,
2.5644618325801216e-16
],
[
-2.5644618325801216e-16,
4.188084,
2.5644618325801216e-16
],
[
0,
0,
15.64139
]
] | [
79,
79,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.205588 | 0 | 0 | 131 | 131 | [
"Au",
"I"
] |
mp-1077935 | mp-1077935 | V2CoS4 | # generated using pymatgen
data_V2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18154323
_cell_length_b 6.18154323
_cell_length_c 5.77488490
_cell_angle_alpha 64.96418630
_cell_angle_beta 64.96418630
_cell_angle_gamma 30.20823944
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoS4
_chemical_formula_sum 'V2 Co1 S4'
_cell_volume 99.79302733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25945500 0.25945500 0.68865000 1
V V1 1 0.74054500 0.74054500 0.31135000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.36482800 0.36482800 0.97737100 1
S S4 1 0.63517200 0.63517200 0.02262900 1
S S5 1 0.10379000 0.10379000 0.55905700 1
S S6 1 0.89621000 0.89621000 0.44094300 1
| # generated using pymatgen
data_V2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93599001
_cell_length_b 3.22149800
_cell_length_c 5.77488490
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99719713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoS4
_chemical_formula_sum 'V4 Co2 S8'
_cell_volume 199.58605491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25945500 0.00000000 0.31135000 1.0
V V1 1 0.24054500 0.50000000 0.68865000 1.0
V V2 1 0.75945500 0.50000000 0.31135000 1.0
V V3 1 0.74054500 0.00000000 0.68865000 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.36482800 0.00000000 0.02262900 1.0
S S7 1 0.13517200 0.50000000 0.97737100 1.0
S S8 1 0.10379000 0.00000000 0.44094300 1.0
S S9 1 0.39621000 0.50000000 0.55905700 1.0
S S10 1 0.86482800 0.50000000 0.02262900 1.0
S S11 1 0.63517200 0.00000000 0.97737100 1.0
S S12 1 0.60379000 0.50000000 0.44094300 1.0
S S13 1 0.89621000 0.00000000 0.55905700 1.0
| [
[
1.849023616385267,
3.5744763903161294,
0.6692843654258462
],
[
0.601596266788228,
1.6160796110141977,
2.2289776449016503
],
[
0,
0,
0
],
[
1.3308548065101602,
5.073098909576222,
-1.2505857489003138
],
[
1.1197650766633356,
0.11745709175410389... | [
[
3.1102078010952763,
0,
-0.8394383884263231
],
[
-0.659587917921781,
5.190556001330327,
-2.4438428312461795
],
[
0,
0,
6.18154323
]
] | [
23,
23,
27,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.098217 | 0 | 0.016458 | 12 | 12 | [
"Co",
"S",
"V"
] |
mp-195 | mp-195 | HoPt3 | # generated using pymatgen
data_HoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11223700
_cell_length_b 4.11223700
_cell_length_c 4.11223700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPt3
_chemical_formula_sum 'Ho1 Pt3'
_cell_volume 69.53995560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_HoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11223700
_cell_length_b 4.11223700
_cell_length_c 4.11223700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPt3
_chemical_formula_sum 'Ho1 Pt3'
_cell_volume 69.53995560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2590094698463287e-16,
2.0561185,
2.0561185
],
[
2.0561185,
2.0561185,
2.5180189396926574e-16
],
[
2.0561185,
0,
2.0561185
]
] | [
[
4.112237,
0,
2.5180189396926574e-16
],
[
-2.5180189396926574e-16,
4.112237,
2.5180189396926574e-16
],
[
0,
0,
4.112237
]
] | [
67,
78,
78,
78
] | [
1,
1,
1
] | -1.024977 | 0 | 0 | 221 | 221 | [
"Ho",
"Pt"
] |
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