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-1217548 | mp-1217548 | TbFe11Re | # generated using pymatgen
data_TbFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67784600
_cell_length_b 6.46718127
_cell_length_c 6.46718127
_cell_angle_alpha 97.98557595
_cell_angle_beta 111.20220797
_cell_angle_gamma 68.79779203
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11Re
_chemical_formula_sum 'Tb1 Fe11 Re1'
_cell_volume 170.05036573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00562400 0.99437600 0.00562400 1
Fe Fe1 1 0.72852500 0.77147500 0.22852500 1
Fe Fe2 1 0.27097600 0.22902400 0.77097600 1
Fe Fe3 1 0.49837800 0.77719000 0.77394600 1
Fe Fe4 1 0.49837800 0.22605400 0.22281000 1
Fe Fe5 1 0.50041500 0.99897400 0.49996700 1
Fe Fe6 1 0.00057800 0.99897400 0.49996700 1
Fe Fe7 1 0.50041500 0.50003300 0.00102600 1
Fe Fe8 1 0.00057800 0.50003300 0.00102600 1
Fe Fe9 1 0.36015700 0.63984300 0.36015700 1
Fe Fe10 1 0.99910300 0.36011500 0.35832100 1
Fe Fe11 1 0.99910300 0.64167900 0.63988500 1
Re Re12 1 0.63777000 0.36223000 0.63777000 1
| # generated using pymatgen
data_TbFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67784600
_cell_length_b 8.48693400
_cell_length_c 8.56664600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe11Re
_chemical_formula_sum 'Tb2 Fe22 Re2'
_cell_volume 340.10073145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.49437600 1.0
Tb Tb1 1 0.00000000 0.00000000 0.99437600 1.0
Fe Fe2 1 0.00000000 0.50000000 0.27147500 1.0
Fe Fe3 1 0.00000000 0.50000000 0.72902400 1.0
Fe Fe4 1 0.50000000 0.22443200 0.00162200 1.0
Fe Fe5 1 0.50000000 0.77556800 0.00162200 1.0
Fe Fe6 1 0.74991850 0.25052950 0.24950350 1.0
Fe Fe7 1 0.25008150 0.25052950 0.24950350 1.0
Fe Fe8 1 0.74991850 0.74947050 0.24950350 1.0
Fe Fe9 1 0.25008150 0.74947050 0.24950350 1.0
Fe Fe10 1 0.50000000 0.50000000 0.13984300 1.0
Fe Fe11 1 0.00000000 0.64078200 0.00089700 1.0
Fe Fe12 1 0.00000000 0.35921800 0.00089700 1.0
Fe Fe13 1 0.50000000 0.00000000 0.77147500 1.0
Fe Fe14 1 0.50000000 0.00000000 0.22902400 1.0
Fe Fe15 1 0.00000000 0.72443200 0.50162200 1.0
Fe Fe16 1 0.00000000 0.27556800 0.50162200 1.0
Fe Fe17 1 0.24991850 0.75052950 0.74950350 1.0
Fe Fe18 1 0.75008150 0.75052950 0.74950350 1.0
Fe Fe19 1 0.24991850 0.24947050 0.74950350 1.0
Fe Fe20 1 0.75008150 0.24947050 0.74950350 1.0
Fe Fe21 1 0.00000000 0.00000000 0.63984300 1.0
Fe Fe22 1 0.50000000 0.14078200 0.50089700 1.0
Fe Fe23 1 0.50000000 0.85921800 0.50089700 1.0
Re Re24 1 0.50000000 0.50000000 0.86223000 1.0
Re Re25 1 0.00000000 0.00000000 0.36223000 1.0
| [
[
2.188608530236182,
5.995245478322076,
0.8252564510852543
],
[
3.878607583432861,
4.651341148004902,
2.9358550935583154
],
[
2.684680049144878,
1.3808208368134738,
6.01363187783464
],
[
4.8699796138838725,
4.685797759898804,
6.847417157318066
],
[
... | [
[
4.36120245967255,
0,
1.6917908574827132
],
[
2.200986880451843,
6.0291534372531865,
0.7933468101503677
],
[
0,
0,
6.467180546794459
]
] | [
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] | [
1,
1,
1
] | -0.014817 | 0 | 0.016141 | 44 | 44 | [
"Fe",
"Re",
"Tb"
] |
mp-1217218 | mp-1217218 | U2Ga5Cu3 | # generated using pymatgen
data_U2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12485100
_cell_length_b 4.12485100
_cell_length_c 10.24301400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Ga5Cu3
_chemical_formula_sum 'U2 Ga5 Cu3'
_cell_volume 174.27869410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99916600 1
U U1 1 0.50000000 0.50000000 0.50922100 1
Ga Ga2 1 0.00000000 0.50000000 0.25901300 1
Ga Ga3 1 0.50000000 0.00000000 0.74739800 1
Ga Ga4 1 0.50000000 0.00000000 0.25901300 1
Ga Ga5 1 0.00000000 0.50000000 0.74739800 1
Ga Ga6 1 0.50000000 0.50000000 0.10226100 1
Cu Cu7 1 0.00000000 0.00000000 0.61398700 1
Cu Cu8 1 0.00000000 0.00000000 0.38746200 1
Cu Cu9 1 0.50000000 0.50000000 0.87508000 1
| # generated using pymatgen
data_U2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12485100
_cell_length_b 4.12485100
_cell_length_c 10.24301400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Ga5Cu3
_chemical_formula_sum 'U2 Ga5 Cu3'
_cell_volume 174.27869410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99916600 1.0
U U1 1 0.50000000 0.50000000 0.50922100 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25901300 1.0
Ga Ga3 1 0.50000000 0.00000000 0.74739800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25901300 1.0
Ga Ga5 1 0.00000000 0.50000000 0.74739800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.10226100 1.0
Cu Cu7 1 0.00000000 0.00000000 0.61398700 1.0
Cu Cu8 1 0.00000000 0.00000000 0.38746200 1.0
Cu Cu9 1 0.50000000 0.50000000 0.87508000 1.0
| [
[
0,
0,
10.234471326324
],
[
2.0624255,
2.0624255,
5.215957832094001
],
[
-1.2628713935274397e-16,
2.0624255,
2.6530737851820003
],
[
2.0624255,
0,
7.655608177572001
],
[
2.0624255,
0,
2.6530737851820003
],
[
-1.2628713935274397e-16... | [
[
4.124851,
0,
2.5257427870548793e-16
],
[
-2.5257427870548793e-16,
4.124851,
2.5257427870548793e-16
],
[
0,
0,
10.243014
]
] | [
92,
92,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.102405 | 0 | 0.063677 | 99 | 99 | [
"Cu",
"Ga",
"U"
] |
mp-1104631 | mp-1104631 | P3(PbO5)2 | # generated using pymatgen
data_P3(PbO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01614653
_cell_length_b 8.01614653
_cell_length_c 5.00939645
_cell_angle_alpha 86.90681662
_cell_angle_beta 86.90681662
_cell_angle_gamma 138.30668230
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3(PbO5)2
_chemical_formula_sum 'P3 Pb2 O10'
_cell_volume 211.63187880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.57415400 0.57415400 0.76330100 1
P P1 1 0.60888200 0.28719500 0.47700800 1
P P2 1 0.28719500 0.60888200 0.47700800 1
Pb Pb3 1 0.17748900 0.88247400 0.01855900 1
Pb Pb4 1 0.88247400 0.17748900 0.01855900 1
O O5 1 0.34355400 0.11445600 0.40294500 1
O O6 1 0.11445600 0.34355400 0.40294500 1
O O7 1 0.31763500 0.31763500 0.89303500 1
O O8 1 0.76937300 0.76937300 0.93842800 1
O O9 1 0.39961400 0.81397900 0.24495100 1
O O10 1 0.81397900 0.39961400 0.24495100 1
O O11 1 0.59360200 0.15626800 0.73215500 1
O O12 1 0.15626800 0.59360200 0.73215500 1
O O13 1 0.71318600 0.54500600 0.56218900 1
O O14 1 0.54500600 0.71318600 0.56218900 1
| # generated using pymatgen
data_P3(PbO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70538200
_cell_length_b 14.98275799
_cell_length_c 5.00939645
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.72135548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3(PbO5)2
_chemical_formula_sum 'P6 Pb4 O20'
_cell_volume 423.26375725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.57415400 0.00000000 0.23669900 1.0
P P1 1 0.44803850 0.83915650 0.52299200 1.0
P P2 1 0.94803850 0.66084350 0.52299200 1.0
P P3 1 0.07415400 0.50000000 0.23669900 1.0
P P4 1 0.94803850 0.33915650 0.52299200 1.0
P P5 1 0.44803850 0.16084350 0.52299200 1.0
Pb Pb6 1 0.02998150 0.85249250 0.98144100 1.0
Pb Pb7 1 0.52998150 0.64750750 0.98144100 1.0
Pb Pb8 1 0.52998150 0.35249250 0.98144100 1.0
Pb Pb9 1 0.02998150 0.14750750 0.98144100 1.0
O O10 1 0.22900500 0.88545100 0.59705500 1.0
O O11 1 0.72900500 0.61454900 0.59705500 1.0
O O12 1 0.31763500 0.00000000 0.10696500 1.0
O O13 1 0.76937300 0.00000000 0.06157200 1.0
O O14 1 0.10679650 0.70718250 0.75504900 1.0
O O15 1 0.60679650 0.79281750 0.75504900 1.0
O O16 1 0.37493500 0.78133300 0.26784500 1.0
O O17 1 0.87493500 0.71866700 0.26784500 1.0
O O18 1 0.62909600 0.91591000 0.43781100 1.0
O O19 1 0.12909600 0.58409000 0.43781100 1.0
O O20 1 0.72900500 0.38545100 0.59705500 1.0
O O21 1 0.22900500 0.11454900 0.59705500 1.0
O O22 1 0.81763500 0.50000000 0.10696500 1.0
O O23 1 0.26937300 0.50000000 0.06157200 1.0
O O24 1 0.60679650 0.20718250 0.75504900 1.0
O O25 1 0.10679650 0.29281750 0.75504900 1.0
O O26 1 0.87493500 0.28133300 0.26784500 1.0
O O27 1 0.37493500 0.21866700 0.26784500 1.0
O O28 1 0.12909600 0.41591000 0.43781100 1.0
O O29 1 0.62909600 0.08409000 0.43781100 1.0
| [
[
1.5062066128902796,
2.2475832905594086,
8.944750154822756
],
[
3.155398899381058,
3.7621313982688562,
7.026078156584216
],
[
2.911995500295864,
2.0642915078150663,
3.5141703193090947
],
[
4.998189961860464,
0.6202934248678756,
6.155174044274347
],
[
... | [
[
5.002098246029698,
0,
0.27030710375279016
],
[
0.756646675449098,
5.277925096301031,
2.0303635672791986
],
[
0,
0,
8.016146529999999
]
] | [
15,
15,
15,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340425 | 0 | 0.038569 | 8 | 8 | [
"O",
"P",
"Pb"
] |
mp-755336 | mp-755336 | NdIO | # generated using pymatgen
data_NdIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08500700
_cell_length_b 4.08500700
_cell_length_c 9.62954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIO
_chemical_formula_sum 'Nd2 I2 O2'
_cell_volume 160.69100153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12121700 1
Nd Nd1 1 0.50000000 0.00000000 0.87878300 1
I I2 1 0.00000000 0.50000000 0.67715600 1
I I3 1 0.50000000 0.00000000 0.32284400 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NdIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08500700
_cell_length_b 4.08500700
_cell_length_c 9.62954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIO
_chemical_formula_sum 'Nd2 I2 O2'
_cell_volume 160.69100153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12121700 1.0
Nd Nd1 1 0.50000000 0.00000000 0.87878300 1.0
I I2 1 0.00000000 0.50000000 0.67715600 1.0
I I3 1 0.50000000 0.00000000 0.32284400 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.250672686761133e-16,
2.0425035,
1.1672650411330003
],
[
2.0425035,
0,
8.462283958867001
],
[
-1.250672686761133e-16,
2.0425035,
6.520706882644
],
[
2.0425035,
0,
3.1088421173560006
],
[
0,
0,
0
],
[
2.0425035,
2.0425035,
... | [
[
4.085007,
0,
2.501345373522266e-16
],
[
-2.501345373522266e-16,
4.085007,
2.501345373522266e-16
],
[
0,
0,
9.629549
]
] | [
60,
60,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.038139 | 3.6397 | 0 | 129 | 129 | [
"I",
"Nd",
"O"
] |
mp-1223824 | mp-1223824 | Hf2Fe3Si | # generated using pymatgen
data_Hf2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94967977
_cell_length_b 4.94967977
_cell_length_c 7.97611200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01475284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Fe3Si
_chemical_formula_sum 'Hf4 Fe6 Si2'
_cell_volume 169.20433987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66668800 0.33331200 0.56367900 1
Hf Hf1 1 0.33331200 0.66668800 0.43632100 1
Hf Hf2 1 0.33331200 0.66668800 0.06367900 1
Hf Hf3 1 0.66668800 0.33331200 0.93632100 1
Fe Fe4 1 0.16997900 0.33994400 0.75000000 1
Fe Fe5 1 0.16999700 0.83000300 0.75000000 1
Fe Fe6 1 0.66005600 0.83002100 0.75000000 1
Fe Fe7 1 0.83002100 0.66005600 0.25000000 1
Fe Fe8 1 0.83000300 0.16999700 0.25000000 1
Fe Fe9 1 0.33994400 0.16997900 0.25000000 1
Si Si10 1 0.00000000 0.00000000 0.50000000 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94967977
_cell_length_b 4.94967977
_cell_length_c 7.97611200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Fe3Si
_chemical_formula_sum 'Hf4 Fe6 Si2'
_cell_volume 169.22950334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66666667 0.33333333 0.56367900 1.0
Hf Hf1 1 0.33333333 0.66666667 0.43632100 1.0
Hf Hf2 1 0.33333333 0.66666667 0.06367900 1.0
Hf Hf3 1 0.66666667 0.33333333 0.93632100 1.0
Fe Fe4 1 0.16997200 0.33994400 0.75000000 1.0
Fe Fe5 1 0.16997200 0.83002800 0.75000000 1.0
Fe Fe6 1 0.66005600 0.83002800 0.75000000 1.0
Fe Fe7 1 0.83002800 0.66005600 0.25000000 1.0
Fe Fe8 1 0.83002800 0.16997200 0.25000000 1.0
Fe Fe9 1 0.33994400 0.16997200 0.25000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.7725506991346092e-15,
2.857911335832568,
3.4801451639519994
],
[
2.4742880021769085,
1.4289556679162843,
4.495966836048001
],
[
2.4742880021769085,
1.4289556679162843,
7.468201163952
],
[
1.7725506991346092e-15,
2.857911335832568,
0.5079108360480001
... | [
[
4.948576004353816,
0,
1.401817492031698e-15
],
[
-2.474288002176907,
4.286867003748853,
3.030804743567454e-16
],
[
0,
0,
7.976112
]
] | [
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.565244 | 0 | 0 | 194 | 194 | [
"Fe",
"Hf",
"Si"
] |
mp-975204 | mp-975204 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10843863
_cell_length_b 5.10843863
_cell_length_c 8.18447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.25374649
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb2
_cell_volume 182.58760878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83984000 0.16016000 0.25000000 1
Rb Rb1 1 0.16016000 0.83984000 0.75000000 1
| # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01132800
_cell_length_b 8.90343600
_cell_length_c 8.18447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb4
_cell_volume 365.17521761
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.16016000 0.75000000 1.0
Rb Rb1 1 0.50000000 0.33984000 0.25000000 1.0
Rb Rb2 1 0.50000000 0.66016000 0.75000000 1.0
Rb Rb3 1 0.00000000 0.83984000 0.25000000 1.0
| [
[
4.9051141237961756e-18,
1.4259743098920088,
6.138356250000001
],
[
2.5056640000772257,
3.025743690520108,
2.0461187500000015
]
] | [
[
5.011328000154452,
0,
1.4195936856873755e-15
],
[
-2.505664000077227,
4.451718000412118,
3.128016508435095e-16
],
[
0,
0,
8.184475
]
] | [
37,
37
] | [
1,
1,
1
] | 0.011841 | 0 | 0.011841 | 63 | 63 | [
"Rb"
] |
mp-1228893 | mp-1228893 | AlGaCo2 | # generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87694300
_cell_length_b 2.87694300
_cell_length_c 5.71507100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al1 Ga1 Co2'
_cell_volume 47.30250551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.24906500 1
Co Co3 1 0.50000000 0.50000000 0.75093500 1
| # generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87694300
_cell_length_b 2.87694300
_cell_length_c 5.71507100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaCo2
_chemical_formula_sum 'Al1 Ga1 Co2'
_cell_volume 47.30250551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.24906500 1.0
Co Co3 1 0.50000000 0.50000000 0.75093500 1.0
| [
[
0,
0,
0
],
[
0,
0,
2.8575355
],
[
1.4384715,
1.4384715,
1.4234241586150003
],
[
1.4384715,
1.4384715,
4.291646841385
]
] | [
[
2.876943,
0,
1.7616195181396917e-16
],
[
-1.7616195181396917e-16,
2.876943,
1.7616195181396917e-16
],
[
0,
0,
5.715071
]
] | [
13,
31,
27,
27
] | [
1,
1,
1
] | -0.448428 | 0 | 0 | 123 | 123 | [
"Al",
"Co",
"Ga"
] |
mp-441 | mp-441 | Rb2Te | # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08732247
_cell_length_b 6.08732247
_cell_length_c 6.08732247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb2 Te1'
_cell_volume 159.50119049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60877400
_cell_length_b 8.60877400
_cell_length_c 8.60877400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb8 Te4'
_cell_volume 638.00476098
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.00000000 0.50000000 0.50000000 1.0
Te Te10 1 0.50000000 0.00000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
5.271775900047836,
3.727708487819641,
9.130983704999998
],
[
1.757258633349279,
1.2425694959398812,
3.0436612349999987
],
[
0,
0,
0
]
] | [
[
5.271775900047837,
0,
3.043661234999999
],
[
1.7572586333492777,
4.97027798375952,
3.0436612349999987
],
[
0,
0,
6.087322469999999
]
] | [
37,
37,
52
] | [
1,
1,
1
] | -1.137775 | 1.8947 | 0 | 225 | 225 | [
"Rb",
"Te"
] |
mp-1003312 | mp-1003312 | KMn4O8 | # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94563850
_cell_length_b 5.94563850
_cell_length_c 7.39018773
_cell_angle_alpha 66.69595901
_cell_angle_beta 66.69595901
_cell_angle_gamma 58.74219711
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K1 Mn4 O8'
_cell_volume 198.98754679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
O O5 1 0.21358600 0.21358600 0.34989800 1
O O6 1 0.73463600 0.73463600 0.34222400 1
O O7 1 0.71474300 0.20871000 0.35418300 1
O O8 1 0.20871000 0.71474300 0.35418300 1
O O9 1 0.28525700 0.79129000 0.64581700 1
O O10 1 0.79129000 0.28525700 0.64581700 1
O O11 1 0.78641400 0.78641400 0.65010200 1
O O12 1 0.26536400 0.26536400 0.65777600 1
| # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36278801
_cell_length_b 5.83224600
_cell_length_c 7.39018773
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99816384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K2 Mn8 O16'
_cell_volume 397.97509398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.28641400 0.50000000 0.34989800 1.0
O O11 1 0.26536400 0.00000000 0.34222400 1.0
O O12 1 0.03827350 0.24698350 0.35418300 1.0
O O13 1 0.03827350 0.75301650 0.35418300 1.0
O O14 1 0.46172650 0.25301650 0.64581700 1.0
O O15 1 0.46172650 0.74698350 0.64581700 1.0
O O16 1 0.21358600 0.00000000 0.65010200 1.0
O O17 1 0.23463600 0.50000000 0.65777600 1.0
O O18 1 0.78641400 0.00000000 0.34989800 1.0
O O19 1 0.76536400 0.50000000 0.34222400 1.0
O O20 1 0.53827350 0.74698350 0.35418300 1.0
O O21 1 0.53827350 0.25301650 0.35418300 1.0
O O22 1 0.96172650 0.75301650 0.64581700 1.0
O O23 1 0.96172650 0.24698350 0.64581700 1.0
O O24 1 0.71358600 0.50000000 0.65010200 1.0
O O25 1 0.73463600 0.00000000 0.65777600 1.0
| [
[
0,
0,
0
],
[
4.3741845026837005,
2.3083656212957715,
2.5190160141757305
],
[
1.4580615008945672,
2.3083656212957715,
2.51901601417573
],
[
0,
0,
3.695093865
],
[
2.916123001789133,
0,
3.695093865
],
[
2.916123001789133,
2.6445... | [
[
5.832246003578266,
0,
3.571220700061033e-16
],
[
-2.9161230017891318,
4.616731242591543,
-2.3521557016485404
],
[
0,
0,
7.39018773
]
] | [
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.938286 | 0.2794 | 0.006818 | 12 | 12 | [
"K",
"Mn",
"O"
] |
mp-1112087 | mp-1112087 | K2SmAgCl6 | # generated using pymatgen
data_K2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66279315
_cell_length_b 7.66279315
_cell_length_c 7.66279315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SmAgCl6
_chemical_formula_sum 'K2 Sm1 Ag1 Cl6'
_cell_volume 318.16053582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75200100 0.24799900 0.24799900 1
Cl Cl5 1 0.24799900 0.24799900 0.75200100 1
Cl Cl6 1 0.24799900 0.75200100 0.75200100 1
Cl Cl7 1 0.24799900 0.75200100 0.24799900 1
Cl Cl8 1 0.75200100 0.24799900 0.75200100 1
Cl Cl9 1 0.75200100 0.75200100 0.24799900 1
| # generated using pymatgen
data_K2SmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83682600
_cell_length_b 10.83682600
_cell_length_c 10.83682600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SmAgCl6
_chemical_formula_sum 'K8 Sm4 Ag4 Cl24'
_cell_volume 1272.64214269
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 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
Cl Cl16 1 0.00000000 0.24799900 0.00000000 1.0
Cl Cl17 1 0.74799900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75200100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74799900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25200100 1.0
Cl Cl21 1 0.75200100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74799900 0.50000000 1.0
Cl Cl23 1 0.74799900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25200100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24799900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75200100 1.0
Cl Cl27 1 0.75200100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24799900 0.50000000 1.0
Cl Cl29 1 0.24799900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75200100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24799900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75200100 1.0
Cl Cl33 1 0.25200100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74799900 0.00000000 1.0
Cl Cl35 1 0.24799900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25200100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74799900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25200100 1.0
Cl Cl39 1 0.25200100 0.50000000 0.00000000 1.0
| [
[
2.2120578439484575,
1.5641611018328518,
3.8313965749999985
],
[
6.636173531845379,
4.69248330549855,
11.494189724999998
],
[
0,
0,
0
],
[
4.424115687896919,
3.128322203665701,
7.662793149999998
],
[
3.3092341104312055,
4.705002850957621,
... | [
[
6.6361735318453805,
0,
3.831396574999999
],
[
2.212057843948459,
6.256644407331399,
3.8313965749999985
],
[
0,
0,
7.662793149999999
]
] | [
19,
19,
62,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.125871 | 3.5917 | 0.059256 | 225 | 225 | [
"Ag",
"Cl",
"K",
"Sm"
] |
mp-1100768 | mp-1100768 | TbCdHg2 | # generated using pymatgen
data_TbCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11356572
_cell_length_b 5.11356572
_cell_length_c 5.11356572
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdHg2
_chemical_formula_sum 'Tb1 Cd1 Hg2'
_cell_volume 94.54891057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TbCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23167399
_cell_length_b 7.23167399
_cell_length_c 7.23167399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdHg2
_chemical_formula_sum 'Tb4 Cd4 Hg8'
_cell_volume 378.19564124
_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
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.952318544960843,
2.0876044633646127,
5.11356572
],
[
4.428477817441265,
3.1314066950469197,
7.6703485800000015
],
[
1.4761592724804213,
1.0438022316823057,
2.5567828600000007
]
] | [
[
4.428477817441265,
0,
2.556782860000001
],
[
1.4761592724804216,
4.175208926729226,
2.5567828600000007
],
[
0,
0,
5.11356572
]
] | [
65,
48,
80,
80
] | [
1,
1,
1
] | -0.377013 | 0 | 0 | 225 | 225 | [
"Cd",
"Hg",
"Tb"
] |
mp-862805 | mp-862805 | PrSnAu2 | # generated using pymatgen
data_PrSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10728944
_cell_length_b 5.10728944
_cell_length_c 5.10728944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu2
_chemical_formula_sum 'Pr1 Sn1 Au2'
_cell_volume 94.20119585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PrSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22279799
_cell_length_b 7.22279799
_cell_length_c 7.22279799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu2
_chemical_formula_sum 'Pr4 Sn4 Au8'
_cell_volume 376.80478229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.9486949330133334,
2.08504218278414,
5.107289439999998
],
[
0,
0,
0
],
[
1.474347466506666,
1.0425210913920695,
2.5536447199999976
],
[
4.42304239952,
3.1275632741762105,
7.660934159999998
]
] | [
[
4.42304239952,
0,
2.5536447199999994
],
[
1.4743474665066658,
4.1700843655682815,
2.5536447199999994
],
[
0,
0,
5.10728944
]
] | [
59,
50,
79,
79
] | [
1,
1,
1
] | -0.687847 | 0 | 0 | 225 | 225 | [
"Pr",
"Sn",
"Au"
] |
mp-567276 | mp-567276 | TaV2 | # generated using pymatgen
data_TaV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03843422
_cell_length_b 5.03843422
_cell_length_c 5.03843422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaV2
_chemical_formula_sum 'Ta2 V4'
_cell_volume 90.44233780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.62500000 0.62500000 0.12500000 1
V V3 1 0.62500000 0.12500000 0.62500000 1
V V4 1 0.12500000 0.62500000 0.62500000 1
V V5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_TaV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12542201
_cell_length_b 7.12542201
_cell_length_c 7.12542201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaV2
_chemical_formula_sum 'Ta8 V16'
_cell_volume 361.76935229
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta4 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.00000000 1.0
V V8 1 0.12500000 0.87500000 0.87500000 1.0
V V9 1 0.37500000 0.37500000 0.12500000 1.0
V V10 1 0.37500000 0.62500000 0.87500000 1.0
V V11 1 0.12500000 0.12500000 0.12500000 1.0
V V12 1 0.12500000 0.37500000 0.37500000 1.0
V V13 1 0.37500000 0.87500000 0.62500000 1.0
V V14 1 0.37500000 0.12500000 0.37500000 1.0
V V15 1 0.12500000 0.62500000 0.62500000 1.0
V V16 1 0.62500000 0.87500000 0.37500000 1.0
V V17 1 0.87500000 0.37500000 0.62500000 1.0
V V18 1 0.87500000 0.62500000 0.37500000 1.0
V V19 1 0.62500000 0.12500000 0.62500000 1.0
V V20 1 0.62500000 0.37500000 0.87500000 1.0
V V21 1 0.87500000 0.87500000 0.12500000 1.0
V V22 1 0.87500000 0.12500000 0.87500000 1.0
V V23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.363412029816832,
3.085398235394439,
7.55765133
],
[
0,
0,
0
],
[
2.908941353211221,
3.5996312746268457,
5.038434219999999
],
[
2.181706014908416,
1.5426991176972198,
3.778825665
],
[
2.181706014908416,
1.5426991176972198,
6.298042774999... | [
[
4.363412029816832,
0,
2.51921711
],
[
1.4544706766056108,
4.113864313859253,
2.51921711
],
[
0,
0,
5.038434219999999
]
] | [
73,
73,
23,
23,
23,
23
] | [
1,
1,
1
] | -0.104278 | 0 | 0 | 227 | 227 | [
"Ta",
"V"
] |
mp-1147660 | mp-1147660 | Cu3AsF12 | # generated using pymatgen
data_Cu3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66129907
_cell_length_b 6.66129890
_cell_length_c 6.66129900
_cell_angle_alpha 109.47122095
_cell_angle_beta 109.47122042
_cell_angle_gamma 109.47121707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsF12
_chemical_formula_sum 'Cu3 As1 F12'
_cell_volume 227.53850976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.50000000 0.25000000 0.75000000 1
F F5 1 0.77061300 0.77061300 0.00000000 1
F F6 1 0.77061300 0.00000000 0.77061300 1
F F7 1 0.22938700 0.00000000 0.22938700 1
F F8 1 0.00000000 0.22938700 0.22938700 1
F F9 1 0.22938700 0.22938700 0.00000000 1
F F10 1 0.00000000 0.77061300 0.77061300 1
F F11 1 0.50000000 0.75000000 0.25000000 1
F F12 1 0.75000000 0.50000000 0.25000000 1
F F13 1 0.25000000 0.50000000 0.75000000 1
F F14 1 0.75000000 0.25000000 0.50000000 1
F F15 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Cu3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69180564
_cell_length_b 7.69180564
_cell_length_c 7.69180564
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsF12
_chemical_formula_sum 'Cu6 As2 F24'
_cell_volume 455.07701968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.00000000 0.00000000 0.00000000 1.0
As As7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.50000000 0.00000000 0.25000000 1.0
F F9 1 0.00000000 0.77061300 0.00000000 1.0
F F10 1 0.77061300 0.00000000 0.00000000 1.0
F F11 1 0.22938700 0.00000000 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22938700 1.0
F F13 1 0.00000000 0.22938700 0.00000000 1.0
F F14 1 0.00000000 0.00000000 0.77061300 1.0
F F15 1 0.00000000 0.50000000 0.25000000 1.0
F F16 1 0.25000000 0.50000000 0.00000000 1.0
F F17 1 0.25000000 0.00000000 0.50000000 1.0
F F18 1 0.50000000 0.25000000 0.00000000 1.0
F F19 1 0.00000000 0.25000000 0.50000000 1.0
F F20 1 0.00000000 0.50000000 0.75000000 1.0
F F21 1 0.50000000 0.27061300 0.50000000 1.0
F F22 1 0.27061300 0.50000000 0.50000000 1.0
F F23 1 0.72938700 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.72938700 1.0
F F25 1 0.50000000 0.72938700 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.27061300 1.0
F F27 1 0.50000000 0.00000000 0.75000000 1.0
F F28 1 0.75000000 0.00000000 0.50000000 1.0
F F29 1 0.75000000 0.50000000 0.00000000 1.0
F F30 1 0.00000000 0.75000000 0.50000000 1.0
F F31 1 0.50000000 0.75000000 0.00000000 1.0
| [
[
4.710249833447546,
2.719463913900759,
-2.7053387389515675e-7
],
[
1.57008326596767,
2.7194639139007593,
-2.2204330467554305
],
[
3.1401665674798758,
2.5697380313433066e-16,
2.220432776221557
],
[
0,
0,
0
],
[
-1.7772267562073575e-8,
2.7194639... | [
[
6.2803331349597515,
0,
-2.2204335175568857
],
[
-3.1401666030244115,
5.4389278278015185,
-2.2204325759539763
],
[
0,
0,
6.66129907
]
] | [
29,
29,
29,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.982697 | 0 | 0 | 229 | 229 | [
"As",
"Cu",
"F"
] |
mp-971837 | mp-971837 | ZnCdTe2 | # generated using pymatgen
data_ZnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81632010
_cell_length_b 7.81632010
_cell_length_c 7.81632010
_cell_angle_alpha 131.41470114
_cell_angle_beta 131.41470114
_cell_angle_gamma 71.15502865
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdTe2
_chemical_formula_sum 'Zn2 Cd2 Te4'
_cell_volume 262.93989707
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.64841300 0.62500000 0.52341300 1
Te Te5 1 0.10158700 0.12500000 0.47658700 1
Te Te6 1 0.87500000 0.35158700 0.97658700 1
Te Te7 1 0.37500000 0.89841300 0.02341300 1
| # generated using pymatgen
data_ZnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43122800
_cell_length_b 6.43122800
_cell_length_c 12.71448200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdTe2
_chemical_formula_sum 'Zn4 Cd4 Te8'
_cell_volume 525.87979391
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.75000000 1.0
Te Te8 1 0.75000000 0.77341300 0.87500000 1.0
Te Te9 1 0.25000000 0.22658700 0.87500000 1.0
Te Te10 1 0.77341300 0.25000000 0.12500000 1.0
Te Te11 1 0.22658700 0.75000000 0.12500000 1.0
Te Te12 1 0.25000000 0.27341300 0.37500000 1.0
Te Te13 1 0.75000000 0.72658700 0.37500000 1.0
Te Te14 1 0.27341300 0.75000000 0.62500000 1.0
Te Te15 1 0.72658700 0.25000000 0.62500000 1.0
| [
[
4.097783392944573,
1.4347112897903769,
1.2623693811716388
],
[
0,
0,
0
],
[
0.5697866738148545,
4.304133869371132,
1.2623693809033605
],
[
2.333785033379714,
2.869422579580754,
-2.645790668962501
],
[
3.6515790307711478,
0.7173556448951883,
... | [
[
5.861781752509433,
0,
-2.645790668694223
],
[
-1.1942116857500051,
5.738845159161508,
-2.6457906692307787
],
[
0,
0,
7.8163201
]
] | [
30,
30,
48,
48,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.673192 | 1.4399 | 0.003536 | 122 | 122 | [
"Zn",
"Cd",
"Te"
] |
mp-1105153 | mp-1105153 | SrOsO3 | # generated using pymatgen
data_SrOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58567600
_cell_length_b 5.65171900
_cell_length_c 7.97010400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrOsO3
_chemical_formula_sum 'Sr4 Os4 O12'
_cell_volume 251.60559242
_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 0.97559300 0.50334900 0.25000000 1
Sr Sr1 1 0.47559300 0.99665100 0.25000000 1
Sr Sr2 1 0.02440700 0.49665100 0.75000000 1
Sr Sr3 1 0.52440700 0.00334900 0.75000000 1
Os Os4 1 0.50000000 0.50000000 0.00000000 1
Os Os5 1 0.00000000 0.00000000 0.50000000 1
Os Os6 1 0.50000000 0.50000000 0.50000000 1
Os Os7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50584000 0.43051100 0.25000000 1
O O9 1 0.00584000 0.06948900 0.25000000 1
O O10 1 0.49416000 0.56948900 0.75000000 1
O O11 1 0.99416000 0.93051100 0.75000000 1
O O12 1 0.21610200 0.71695500 0.03451500 1
O O13 1 0.71610200 0.78304500 0.46548500 1
O O14 1 0.78389800 0.28304500 0.53451500 1
O O15 1 0.28389800 0.21695500 0.96548500 1
O O16 1 0.78389800 0.28304500 0.96548500 1
O O17 1 0.28389800 0.21695500 0.53451500 1
O O18 1 0.21610200 0.71695500 0.46548500 1
O O19 1 0.71610200 0.78304500 0.03451500 1
| # generated using pymatgen
data_SrOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58567600
_cell_length_b 5.65171900
_cell_length_c 7.97010400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrOsO3
_chemical_formula_sum 'Sr4 Os4 O12'
_cell_volume 251.60559242
_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 0.97559300 0.50334900 0.75000000 1.0
Sr Sr1 1 0.47559300 0.99665100 0.75000000 1.0
Sr Sr2 1 0.02440700 0.49665100 0.25000000 1.0
Sr Sr3 1 0.52440700 0.00334900 0.25000000 1.0
Os Os4 1 0.50000000 0.50000000 0.00000000 1.0
Os Os5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.50000000 0.50000000 0.50000000 1.0
Os Os7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50584000 0.43051100 0.75000000 1.0
O O9 1 0.00584000 0.06948900 0.75000000 1.0
O O10 1 0.49416000 0.56948900 0.25000000 1.0
O O11 1 0.99416000 0.93051100 0.25000000 1.0
O O12 1 0.21610200 0.71695500 0.96548500 1.0
O O13 1 0.71610200 0.78304500 0.53451500 1.0
O O14 1 0.78389800 0.28304500 0.46548500 1.0
O O15 1 0.28389800 0.21695500 0.03451500 1.0
O O16 1 0.78389800 0.28304500 0.03451500 1.0
O O17 1 0.28389800 0.21695500 0.46548500 1.0
O O18 1 0.21610200 0.71695500 0.53451500 1.0
O O19 1 0.71610200 0.78304500 0.96548500 1.0
| [
[
5.449346405868001,
2.8447871069310002,
1.9925260000000005
],
[
2.6565084058679997,
5.632791393069,
1.9925260000000005
],
[
0.13632959413199985,
2.806931893069,
5.977578
],
[
2.929167594132,
0.018927606931,
5.977578
],
[
2.792838,
2.8258595,
... | [
[
5.585676,
0,
3.420240117237096e-16
],
[
-3.4606797915151397e-16,
5.651719,
3.4606797915151397e-16
],
[
0,
0,
7.970104
]
] | [
38,
38,
38,
38,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.102792 | 0 | 0.061077 | 62 | 62 | [
"O",
"Os",
"Sr"
] |
mp-753138 | mp-753138 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74280993
_cell_length_b 5.74358566
_cell_length_c 5.74367733
_cell_angle_alpha 105.84551326
_cell_angle_beta 65.76000559
_cell_angle_gamma 71.54828341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe4 O2 F6'
_cell_volume 144.99531592
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25368600 0.49870300 0.24761200 1
Fe Fe1 1 0.53853500 0.96254000 0.49892100 1
Fe Fe2 1 0.75104900 0.50127700 0.74767700 1
Fe Fe3 1 0.96361000 0.03745500 0.99894200 1
O O4 1 0.83118200 0.66742500 0.50136600 1
O O5 1 0.66616300 0.33260000 0.00124500 1
F F6 1 0.28466600 0.71471900 0.00061800 1
F F7 1 0.21416100 0.28531000 0.50053700 1
F F8 1 0.24932400 0.79338000 0.54423300 1
F F9 1 0.74916200 0.79359200 0.04430700 1
F F10 1 0.24932700 0.20645600 0.95728200 1
F F11 1 0.74913400 0.20654300 0.45726000 1
| # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23580004
_cell_length_b 6.71485009
_cell_length_c 6.92556928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe8 O4 F12'
_cell_volume 289.99063963
_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
Fe Fe0 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe1 1 0.00000000 0.78746650 0.25000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.21253350 0.75000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe5 1 0.50000000 0.28746650 0.75000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe7 1 0.50000000 0.71253350 0.25000000 1.0
O O8 1 0.00000000 0.08257000 0.25000000 1.0
O O9 1 0.50000000 0.41743000 0.25000000 1.0
O O10 1 0.50000000 0.58257000 0.75000000 1.0
O O11 1 0.00000000 0.91743000 0.75000000 1.0
F F12 1 0.50000000 0.03529100 0.25000000 1.0
F F13 1 0.50000000 0.96470900 0.75000000 1.0
F F14 1 0.25000000 0.25000000 0.54348200 1.0
F F15 1 0.75000000 0.25000000 0.54348200 1.0
F F16 1 0.75000000 0.75000000 0.45651800 1.0
F F17 1 0.25000000 0.75000000 0.45651800 1.0
F F18 1 0.00000000 0.53529100 0.75000000 1.0
F F19 1 0.00000000 0.46470900 0.25000000 1.0
F F20 1 0.75000000 0.75000000 0.04348200 1.0
F F21 1 0.25000000 0.75000000 0.04348200 1.0
F F22 1 0.25000000 0.25000000 0.95651800 1.0
F F23 1 0.75000000 0.25000000 0.95651800 1.0
| [
[
0.024960928077249894,
2.416678825972349,
2.80649690639235
],
[
2.5175891401679475,
0.18058912944008154,
1.8363616140768264
],
[
2.6500643166804885,
2.404269951995339,
-1.2541054806924266
],
[
2.7892020795047663,
4.640287335742193,
1.4176396192293799
],... | [
[
5.236487935305661,
0,
-2.3577658907331864
],
[
-2.5367219154946454,
4.820852360920469,
-1.8176569362479411
],
[
0,
0,
5.74367733
]
] | [
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.306593 | 0 | 0.050046 | 74 | 74 | [
"F",
"Fe",
"O"
] |
mp-757790 | mp-757790 | LiP2WO8 | # generated using pymatgen
data_LiP2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86777154
_cell_length_b 4.86777154
_cell_length_c 7.03914434
_cell_angle_alpha 85.94935008
_cell_angle_beta 85.94935008
_cell_angle_gamma 66.92923690
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO8
_chemical_formula_sum 'Li1 P2 W1 O8'
_cell_volume 152.90290204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.66141400 0.66141400 0.27087900 1
P P2 1 0.33858600 0.33858600 0.72912100 1
W W3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.76483000 0.76483000 0.45183000 1
O O5 1 0.76344800 0.76344800 0.08666800 1
O O6 1 0.78190400 0.30939300 0.29777200 1
O O7 1 0.30939300 0.78190400 0.29777200 1
O O8 1 0.69060700 0.21809600 0.70222800 1
O O9 1 0.21809600 0.69060700 0.70222800 1
O O10 1 0.23655200 0.23655200 0.91333200 1
O O11 1 0.23517000 0.23517000 0.54817000 1
| # generated using pymatgen
data_LiP2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12164801
_cell_length_b 5.36839200
_cell_length_c 7.03914434
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.85734823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO8
_chemical_formula_sum 'Li2 P4 W2 O16'
_cell_volume 305.80580448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
P P2 1 0.33858600 0.00000000 0.27087900 1.0
P P3 1 0.66141400 0.00000000 0.72912100 1.0
P P4 1 0.83858600 0.50000000 0.27087900 1.0
P P5 1 0.16141400 0.50000000 0.72912100 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.23517000 0.00000000 0.45183000 1.0
O O9 1 0.23655200 0.00000000 0.08666800 1.0
O O10 1 0.45435150 0.76374450 0.29777200 1.0
O O11 1 0.45435150 0.23625550 0.29777200 1.0
O O12 1 0.54564850 0.76374450 0.70222800 1.0
O O13 1 0.54564850 0.23625550 0.70222800 1.0
O O14 1 0.76344800 0.00000000 0.91333200 1.0
O O15 1 0.76483000 0.00000000 0.54817000 1.0
O O16 1 0.73517000 0.50000000 0.45183000 1.0
O O17 1 0.73655200 0.50000000 0.08666800 1.0
O O18 1 0.95435150 0.26374450 0.29777200 1.0
O O19 1 0.95435150 0.73625550 0.29777200 1.0
O O20 1 0.04564850 0.26374450 0.70222800 1.0
O O21 1 0.04564850 0.73625550 0.70222800 1.0
O O22 1 0.26344800 0.50000000 0.91333200 1.0
O O23 1 0.26483000 0.50000000 0.54817000 1.0
| [
[
0,
0,
0
],
[
2.2832754477026,
1.5146800127944582,
5.365234304513071
],
[
4.460285856375536,
2.9588658892642754,
2.361612256452742
],
[
0,
0,
3.51957217
],
[
1.5858833118800553,
1.052043789787152,
4.020374684162331
],
[
1.595202913... | [
[
4.855611823390914,
0,
0.3438511104829066
],
[
1.887949480687221,
4.473545902058734,
0.3438511104829066
],
[
0,
0,
7.03914434
]
] | [
3,
15,
15,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.510894 | 2.498 | 0.054507 | 12 | 12 | [
"Li",
"O",
"P",
"W"
] |
mp-31038 | mp-31038 | CuSe2Cl | # generated using pymatgen
data_CuSe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96140500
_cell_length_b 7.75839900
_cell_length_c 12.05966452
_cell_angle_alpha 65.49874372
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe2Cl
_chemical_formula_sum 'Cu4 Se8 Cl4'
_cell_volume 422.40649405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.35959200 0.17557300 0.75195000 1
Cu Cu1 1 0.85959200 0.82442700 0.74805000 1
Cu Cu2 1 0.64040800 0.82442700 0.24805000 1
Cu Cu3 1 0.14040800 0.17557300 0.25195000 1
Se Se4 1 0.46899500 0.30297800 0.34161400 1
Se Se5 1 0.96899500 0.69702200 0.15838600 1
Se Se6 1 0.53100500 0.69702200 0.65838600 1
Se Se7 1 0.03100500 0.30297800 0.84161400 1
Se Se8 1 0.31004100 0.58324700 0.33824700 1
Se Se9 1 0.81004100 0.41675300 0.16175300 1
Se Se10 1 0.68995900 0.41675300 0.66175300 1
Se Se11 1 0.18995900 0.58324700 0.83824700 1
Cl Cl12 1 0.61002400 0.91599500 0.87666100 1
Cl Cl13 1 0.11002400 0.08400500 0.62333900 1
Cl Cl14 1 0.38997600 0.08400500 0.12333900 1
Cl Cl15 1 0.88997600 0.91599500 0.37666100 1
| # generated using pymatgen
data_CuSe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75839900
_cell_length_b 4.96140500
_cell_length_c 12.05966452
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.50125628
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe2Cl
_chemical_formula_sum 'Cu4 Se8 Cl4'
_cell_volume 422.40649389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.17557300 0.64040800 0.24805000 1.0
Cu Cu1 1 0.82442700 0.14040800 0.25195000 1.0
Cu Cu2 1 0.82442700 0.35959200 0.75195000 1.0
Cu Cu3 1 0.17557300 0.85959200 0.74805000 1.0
Se Se4 1 0.30297800 0.53100500 0.65838600 1.0
Se Se5 1 0.69702200 0.03100500 0.84161400 1.0
Se Se6 1 0.69702200 0.46899500 0.34161400 1.0
Se Se7 1 0.30297800 0.96899500 0.15838600 1.0
Se Se8 1 0.58324700 0.68995900 0.66175300 1.0
Se Se9 1 0.41675300 0.18995900 0.83824700 1.0
Se Se10 1 0.41675300 0.31004100 0.33824700 1.0
Se Se11 1 0.58324700 0.81004100 0.16175300 1.0
Cl Cl12 1 0.91599500 0.38997600 0.12333900 1.0
Cl Cl13 1 0.08400500 0.88997600 0.37666100 1.0
Cl Cl14 1 0.08400500 0.61002400 0.87666100 1.0
Cl Cl15 1 0.91599500 0.11002400 0.62333900 1.0
| [
[
1.7840815467599997,
6.97918608832957,
6.754654044551416
],
[
4.26478404676,
4.3076274273399635,
7.3817434603339755
],
[
3.17732345324,
0.5453562554501199,
2.6696109587055115
],
[
0.6966209532399998,
3.2169149164397246,
2.0425215429229526
],
[
2.3... | [
[
4.961405,
0,
3.037984376261837e-16
],
[
-4.607453348179261e-16,
7.524542343779691,
-1.890507222908024
],
[
0,
0,
11.314772226164951
]
] | [
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.675714 | 0.8538 | 0 | 14 | 14 | [
"Cu",
"Se",
"Cl"
] |
mp-2965 | mp-2965 | Ce(MnSi)2 | # generated using pymatgen
data_Ce(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90215076
_cell_length_b 5.90215076
_cell_length_c 5.90215076
_cell_angle_alpha 140.97982313
_cell_angle_beta 140.97982313
_cell_angle_gamma 56.36855473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(MnSi)2
_chemical_formula_sum 'Ce1 Mn2 Si2'
_cell_volume 80.85418721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62176100 0.62176100 0.00000000 1
Si Si4 1 0.37823900 0.37823900 0.00000000 1
| # generated using pymatgen
data_Ce(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94231600
_cell_length_b 3.94231600
_cell_length_c 10.40470199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(MnSi)2
_chemical_formula_sum 'Ce2 Mn4 Si4'
_cell_volume 161.70837400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87823900 1.0
Si Si7 1 0.00000000 0.00000000 0.62176100 1.0
Si Si8 1 0.00000000 0.00000000 0.37823900 1.0
Si Si9 1 0.50000000 0.50000000 0.12176100 1.0
| [
[
0,
0,
0
],
[
2.67034344811079,
0.9216400259372067,
1.6344489458979894
],
[
0.5791126244729979,
2.7649200778116203,
1.6344489459861156
],
[
2.020385057145769,
2.2921592966669744,
-0.19995037915588665
],
[
1.2290710154380196,
1.3944008070818528... | [
[
3.715958859929687,
0,
-1.3166264341460736
],
[
-0.4665027873458984,
3.6865601037488274,
-1.3166264339698213
],
[
0,
0,
5.90215076
]
] | [
58,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.557077 | 0 | 0 | 139 | 139 | [
"Ce",
"Mn",
"Si"
] |
mp-25440 | mp-25440 | VPO4F | # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21074000
_cell_length_b 5.21938661
_cell_length_c 7.34843464
_cell_angle_alpha 107.53153978
_cell_angle_beta 108.78057635
_cell_angle_gamma 95.94824037
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V2 P2 O8 F2'
_cell_volume 175.91415455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
P P2 1 0.88693900 0.57057800 0.23819800 1
P P3 1 0.11306100 0.42942200 0.76180200 1
O O4 1 0.18400400 0.74715200 0.88385300 1
O O5 1 0.15904100 0.27556000 0.91250800 1
O O6 1 0.81543400 0.33953400 0.60059000 1
O O7 1 0.32404500 0.37434700 0.65326700 1
O O8 1 0.84095900 0.72444000 0.08749200 1
O O9 1 0.18456600 0.66046600 0.39941000 1
O O10 1 0.67595500 0.62565300 0.34673300 1
O O11 1 0.81599600 0.25284800 0.11614700 1
F F12 1 0.67985100 0.84833800 0.73525300 1
F F13 1 0.32014900 0.15166200 0.26474700 1
| # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21074000
_cell_length_b 5.21938661
_cell_length_c 7.34843464
_cell_angle_alpha 107.53153978
_cell_angle_beta 108.78057635
_cell_angle_gamma 95.94824037
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO4F
_chemical_formula_sum 'V2 P2 O8 F2'
_cell_volume 175.91415472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.88693900 0.57057800 0.23819800 1.0
P P3 1 0.11306100 0.42942200 0.76180200 1.0
O O4 1 0.18400400 0.74715200 0.88385300 1.0
O O5 1 0.15904100 0.27556000 0.91250800 1.0
O O6 1 0.81543400 0.33953400 0.60059000 1.0
O O7 1 0.32404500 0.37434700 0.65326700 1.0
O O8 1 0.84095900 0.72444000 0.08749200 1.0
O O9 1 0.18456600 0.66046600 0.39941000 1.0
O O10 1 0.67595500 0.62565300 0.34673300 1.0
O O11 1 0.81599600 0.25284800 0.11614700 1.0
F F12 1 0.67985100 0.84833800 0.73525300 1.0
F F13 1 0.32014900 0.15166200 0.26474700 1.0
| [
[
0,
0,
0
],
[
1.9136853949737087,
2.4262601096631586,
2.049312240353025
],
[
3.7445211377753624,
2.7687412817027717,
-0.6346056022031513
],
[
0.08284965217205478,
2.083778937623546,
4.7332300829092
],
[
0.08144286605980461,
3.625570186910097,
... | [
[
4.933312156646189,
0,
-1.677570419591061
],
[
-1.1059413666987719,
4.852520219326317,
-1.572239739702889
],
[
0,
0,
7.34843464
]
] | [
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.699875 | 1.6556 | 0.003526 | 2 | 2 | [
"F",
"O",
"P",
"V"
] |
mp-625671 | mp-625671 | Mn(HO)2 | # generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37010900
_cell_length_b 3.37491405
_cell_length_c 5.00514480
_cell_angle_alpha 97.61784782
_cell_angle_beta 87.94528202
_cell_angle_gamma 119.90851379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn1 H2 O2'
_cell_volume 48.88035336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05157600 0.00585900 0.97690000 1
H H1 1 0.43023000 0.58133400 0.56899500 1
H H2 1 0.84494900 0.44931800 0.38403200 1
O O3 1 0.37527000 0.62000300 0.76079100 1
O O4 1 0.73661400 0.40600800 0.19888800 1
| # generated using pymatgen
data_Mn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37010900
_cell_length_b 3.37491405
_cell_length_c 5.00514480
_cell_angle_alpha 97.61784782
_cell_angle_beta 87.94528202
_cell_angle_gamma 119.90851379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(HO)2
_chemical_formula_sum 'Mn1 H2 O2'
_cell_volume 48.88035334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05157600 0.00585900 0.97690000 1.0
H H1 1 0.43023000 0.58133400 0.56899500 1.0
H H2 1 0.84494900 0.44931800 0.38403200 1.0
O O3 1 0.37527000 0.62000300 0.76079100 1.0
O O4 1 0.73661400 0.40600800 0.19888800 1.0
| [
[
3.2040089304926007,
0.01698934219037809,
0.23283970587208286
],
[
2.888512552878136,
1.685694188923239,
2.4861751425179546
],
[
1.271584096201915,
1.3028873961932588,
3.3027671602900543
],
[
3.138107564074952,
1.7978226874997418,
1.5501496494662788
],
... | [
[
3.3679421612912317,
0,
0.12083157732128642
],
[
1.6678194422470225,
2.899699981289997,
0.44739598954061754
],
[
0,
0,
5.0051448
]
] | [
25,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.543468 | 1.5352 | 0.01719 | 1 | 1 | [
"H",
"Mn",
"O"
] |
mp-1219512 | mp-1219512 | RuRhS4 | # generated using pymatgen
data_RuRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70654000
_cell_length_b 5.69658300
_cell_length_c 5.70866191
_cell_angle_alpha 89.94215884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRhS4
_chemical_formula_sum 'Ru2 Rh2 S8'
_cell_volume 185.57582375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50000000 0.00000000 0.50000000 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
S S4 1 0.88291500 0.88969700 0.61706800 1
S S5 1 0.38291500 0.11030300 0.88293200 1
S S6 1 0.11311200 0.61941800 0.11249100 1
S S7 1 0.61311200 0.38058200 0.38750900 1
S S8 1 0.11708500 0.11030300 0.38293200 1
S S9 1 0.61708500 0.88969700 0.11706800 1
S S10 1 0.88688800 0.38058200 0.88750900 1
S S11 1 0.38688800 0.61941800 0.61249100 1
| # generated using pymatgen
data_RuRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69658300
_cell_length_b 5.70654000
_cell_length_c 5.70866191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05784116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRhS4
_chemical_formula_sum 'Ru2 Rh2 S8'
_cell_volume 185.57582378
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
S S4 1 0.88969700 0.11708500 0.38293200 1.0
S S5 1 0.11030300 0.61708500 0.11706800 1.0
S S6 1 0.61941800 0.88688800 0.88750900 1.0
S S7 1 0.38058200 0.38688800 0.61249100 1.0
S S8 1 0.11030300 0.88291500 0.61706800 1.0
S S9 1 0.88969700 0.38291500 0.88293200 1.0
S S10 1 0.38058200 0.11311200 0.11249100 1.0
S S11 1 0.61941800 0.61311200 0.38750900 1.0
| [
[
-1.7471239863015844e-16,
2.85327,
2.854330955
],
[
0,
0,
0
],
[
2.8482900486133476,
2.85327,
5.711537313001668
],
[
2.848290048613347,
5.70654,
2.8572063580016684
],
[
0.6283498744643957,
0.6681502358999993,
2.186663653674706
],
[
... | [
[
5.696580097226695,
0,
0.005750806003335763
],
[
-3.494247972603169e-16,
5.70654,
3.494247972603169e-16
],
[
0,
0,
5.70866191
]
] | [
44,
44,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.784906 | 0 | 0.007357 | 14 | 14 | [
"Rh",
"Ru",
"S"
] |
mp-554493 | mp-554493 | BiAsPbO5 | # generated using pymatgen
data_BiAsPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666524
_cell_length_b 7.26666524
_cell_length_c 7.24256962
_cell_angle_alpha 69.98597055
_cell_angle_beta 69.98597055
_cell_angle_gamma 45.53850979
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsPbO5
_chemical_formula_sum 'Bi2 As2 Pb2 O10'
_cell_volume 253.45620589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.01348800 0.01348800 0.75011800 1
Bi Bi1 1 0.98651200 0.98651200 0.24988200 1
As As2 1 0.66485000 0.66485000 0.34829200 1
As As3 1 0.33515000 0.33515000 0.65170800 1
Pb Pb4 1 0.33785200 0.33785200 0.12014300 1
Pb Pb5 1 0.66214800 0.66214800 0.87985700 1
O O6 1 0.19830100 0.19830100 0.70490500 1
O O7 1 0.88964800 0.39404800 0.22694600 1
O O8 1 0.80169900 0.80169900 0.29509500 1
O O9 1 0.59104100 0.59104100 0.59855200 1
O O10 1 0.60595200 0.11035200 0.77305400 1
O O11 1 0.39404800 0.88964800 0.22694600 1
O O12 1 0.76389500 0.23610500 0.00000000 1
O O13 1 0.23610500 0.76389500 0.00000000 1
O O14 1 0.40895900 0.40895900 0.40144800 1
O O15 1 0.11035200 0.60595200 0.77305400 1
| # generated using pymatgen
data_BiAsPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40076200
_cell_length_b 5.62470200
_cell_length_c 7.24256962
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.78813680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsPbO5
_chemical_formula_sum 'Bi4 As4 Pb4 O20'
_cell_volume 506.91241174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.01348800 0.00000000 0.24988200 1.0
Bi Bi1 1 0.48651200 0.50000000 0.75011800 1.0
Bi Bi2 1 0.51348800 0.50000000 0.24988200 1.0
Bi Bi3 1 0.98651200 0.00000000 0.75011800 1.0
As As4 1 0.16485000 0.50000000 0.65170800 1.0
As As5 1 0.33515000 0.00000000 0.34829200 1.0
As As6 1 0.66485000 0.00000000 0.65170800 1.0
As As7 1 0.83515000 0.50000000 0.34829200 1.0
Pb Pb8 1 0.33785200 0.00000000 0.87985700 1.0
Pb Pb9 1 0.16214800 0.50000000 0.12014300 1.0
Pb Pb10 1 0.83785200 0.50000000 0.87985700 1.0
Pb Pb11 1 0.66214800 0.00000000 0.12014300 1.0
O O12 1 0.19830100 0.00000000 0.29509500 1.0
O O13 1 0.14184800 0.25220000 0.77305400 1.0
O O14 1 0.30169900 0.50000000 0.70490500 1.0
O O15 1 0.09104100 0.50000000 0.40144800 1.0
O O16 1 0.35815200 0.75220000 0.22694600 1.0
O O17 1 0.14184800 0.74780000 0.77305400 1.0
O O18 1 0.00000000 0.23610500 0.00000000 1.0
O O19 1 0.00000000 0.76389500 0.00000000 1.0
O O20 1 0.40895900 0.00000000 0.59855200 1.0
O O21 1 0.35815200 0.24780000 0.22694600 1.0
O O22 1 0.69830100 0.50000000 0.29509500 1.0
O O23 1 0.64184800 0.75220000 0.77305400 1.0
O O24 1 0.80169900 0.00000000 0.70490500 1.0
O O25 1 0.59104100 0.00000000 0.40144800 1.0
O O26 1 0.85815200 0.25220000 0.22694600 1.0
O O27 1 0.64184800 0.24780000 0.77305400 1.0
O O28 1 0.50000000 0.73610500 0.00000000 1.0
O O29 1 0.50000000 0.26389500 0.00000000 1.0
O O30 1 0.90895900 0.50000000 0.59855200 1.0
O O31 1 0.85815200 0.74780000 0.22694600 1.0
| [
[
4.335986827173865,
5.044678569083149,
3.063753599297497
],
[
-0.19002706865767058,
1.6805014280415018,
-0.4527364330848707
],
[
1.375845284119529,
2.342326391558539,
3.2779292487590124
],
[
2.770114474396664,
4.382853605566112,
-0.6669120825463879
],
... | [
[
5.186374379363327,
0,
-2.1768769823896768
],
[
-1.0404146208471337,
6.725179997124651,
-2.478771091397698
],
[
0,
0,
7.26666524
]
] | [
83,
83,
33,
33,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.723515 | 2.4703 | 0.011076 | 12 | 12 | [
"As",
"Bi",
"O",
"Pb"
] |
mp-11984 | mp-11984 | YMgTl | # generated using pymatgen
data_YMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57521917
_cell_length_b 7.57521917
_cell_length_c 4.67931100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999274
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgTl
_chemical_formula_sum 'Y3 Mg3 Tl3'
_cell_volume 232.54284373
_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
Y Y0 1 0.43088100 0.43088100 0.00000000 1
Y Y1 1 0.56911900 0.00000000 0.00000000 1
Y Y2 1 0.00000000 0.56911900 0.00000000 1
Mg Mg3 1 0.00000000 0.24281100 0.50000000 1
Mg Mg4 1 0.75718900 0.75718900 0.50000000 1
Mg Mg5 1 0.24281100 0.00000000 0.50000000 1
Tl Tl6 1 0.66666700 0.33333300 0.50000000 1
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1
Tl Tl8 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_YMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57521917
_cell_length_b 7.57521917
_cell_length_c 4.67931100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgTl
_chemical_formula_sum 'Y3 Mg3 Tl3'
_cell_volume 232.54282678
_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
Y Y0 1 0.43088100 0.43088100 0.00000000 1.0
Y Y1 1 0.56911900 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.56911900 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24281100 0.50000000 1.0
Mg Mg4 1 0.75718900 0.75718900 0.50000000 1.0
Mg Mg5 1 0.24281100 0.00000000 0.50000000 1.0
Tl Tl6 1 0.66666667 0.33333333 0.50000000 1.0
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
1.4294382370404348e-15,
3.7336099974935024,
5.419618117505306
],
[
1.0822302137412732e-15,
2.826722722892748,
1.6320086474178075
],
[
4.679311000000003,
6.560332720386251,
0.5235907425455745
],
[
2.3396555000000028,
6.560332720386251,
-1.9482638743787863... | [
[
4.679311,
0,
2.8652516191825e-16
],
[
2.5116684507817082e-15,
6.560332720386251,
-3.787610416265656
],
[
0,
0,
7.57521917
]
] | [
39,
39,
39,
12,
12,
12,
81,
81,
81
] | [
1,
1,
1
] | -0.350482 | 0 | 0 | 189 | 189 | [
"Y",
"Mg",
"Tl"
] |
mp-1095264 | mp-1095264 | OsO2 | # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92719000
_cell_length_b 4.92719000
_cell_length_c 4.92719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os4 O8'
_cell_volume 119.61838345
_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
Os Os0 1 0.50000000 0.50000000 0.00000000 1
Os Os1 1 0.50000000 0.00000000 0.50000000 1
Os Os2 1 0.00000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.15045100 0.84954900 0.34954900 1
O O5 1 0.84954900 0.34954900 0.15045100 1
O O6 1 0.34954900 0.15045100 0.84954900 1
O O7 1 0.65045100 0.65045100 0.65045100 1
O O8 1 0.84954900 0.15045100 0.65045100 1
O O9 1 0.15045100 0.65045100 0.84954900 1
O O10 1 0.65045100 0.84954900 0.15045100 1
O O11 1 0.34954900 0.34954900 0.34954900 1
| # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92719000
_cell_length_b 4.92719000
_cell_length_c 4.92719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsO2
_chemical_formula_sum 'Os4 O8'
_cell_volume 119.61838345
_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
Os Os0 1 0.50000000 0.50000000 0.00000000 1.0
Os Os1 1 0.50000000 0.00000000 0.50000000 1.0
Os Os2 1 0.00000000 0.50000000 0.50000000 1.0
Os Os3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.15045100 0.84954900 0.34954900 1.0
O O5 1 0.84954900 0.34954900 0.15045100 1.0
O O6 1 0.34954900 0.15045100 0.84954900 1.0
O O7 1 0.65045100 0.65045100 0.65045100 1.0
O O8 1 0.84954900 0.15045100 0.65045100 1.0
O O9 1 0.15045100 0.65045100 0.84954900 1.0
O O10 1 0.65045100 0.84954900 0.15045100 1.0
O O11 1 0.34954900 0.34954900 0.34954900 1.0
| [
[
2.463595,
2.463595,
3.017033731145424e-16
],
[
2.463595,
0,
2.463595
],
[
-1.508516865572712e-16,
2.463595,
2.463595
],
[
0,
0,
0
],
[
0.7413006626899998,
4.18588933731,
1.7222943373100004
],
[
4.18588933731,
1.722294337310000... | [
[
4.92719,
0,
3.017033731145424e-16
],
[
-3.017033731145424e-16,
4.92719,
3.017033731145424e-16
],
[
0,
0,
4.92719
]
] | [
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.266437 | 0 | 0.076964 | 205 | 205 | [
"O",
"Os"
] |
mp-5860 | mp-5860 | K2HgO2 | # generated using pymatgen
data_K2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62396813
_cell_length_b 7.62396813
_cell_length_c 7.62396813
_cell_angle_alpha 149.62171055
_cell_angle_beta 149.62171055
_cell_angle_gamma 43.49697540
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgO2
_chemical_formula_sum 'K2 Hg1 O2'
_cell_volume 113.02071795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66939100 0.66939100 0.00000000 1
K K1 1 0.33060900 0.33060900 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.85838900 0.85838900 0.00000000 1
O O4 1 0.14161100 0.14161100 0.00000000 1
| # generated using pymatgen
data_K2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99505600
_cell_length_b 3.99505600
_cell_length_c 14.16257799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgO2
_chemical_formula_sum 'K4 Hg2 O4'
_cell_volume 226.04143540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83060900 1.0
K K1 1 0.00000000 0.00000000 0.66939100 1.0
K K2 1 0.00000000 0.00000000 0.33060900 1.0
K K3 1 0.50000000 0.50000000 0.16939100 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.64161100 1.0
O O7 1 0.00000000 0.00000000 0.85838900 1.0
O O8 1 0.00000000 0.00000000 0.14161100 1.0
O O9 1 0.50000000 0.50000000 0.35838900 1.0
| [
[
2.3906067955843953,
2.5738124836940974,
1.1815198792755495
],
[
1.1807092149152905,
1.271193624386378,
4.348988237455508
],
[
0,
0,
0
],
[
3.065578378936814,
3.300510948109091,
3.6676895809552246
],
[
0.505737631562871,
0.5444951599713842,
... | [
[
3.8554933161795986,
0,
-1.046730006905339
],
[
-0.284177305679913,
3.845006108080476,
-1.0467300063636023
],
[
0,
0,
7.62396813
]
] | [
19,
19,
80,
8,
8
] | [
1,
1,
1
] | -1.348286 | 2.1397 | 0 | 139 | 139 | [
"Hg",
"K",
"O"
] |
mp-1217055 | mp-1217055 | TiAlFeO5 | # generated using pymatgen
data_TiAlFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22937343
_cell_length_b 5.22937343
_cell_length_c 9.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.05324948
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFeO5
_chemical_formula_sum 'Ti2 Al2 Fe2 O10'
_cell_volume 178.13854067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13199700 0.86800300 0.06450100 1
Ti Ti1 1 0.86800300 0.13199700 0.56450100 1
Al Al2 1 0.80976800 0.19023200 0.25095300 1
Al Al3 1 0.19023200 0.80976800 0.75095300 1
Fe Fe4 1 0.86248900 0.13751100 0.93036800 1
Fe Fe5 1 0.13751100 0.86248900 0.43036800 1
O O6 1 0.69575200 0.30424800 0.41927400 1
O O7 1 0.31231100 0.68768900 0.58493500 1
O O8 1 0.68768900 0.31231100 0.08493500 1
O O9 1 0.30424800 0.69575200 0.91927400 1
O O10 1 0.94566200 0.05433800 0.38432500 1
O O11 1 0.04663200 0.95336800 0.62100300 1
O O12 1 0.95336800 0.04663200 0.12100300 1
O O13 1 0.05433800 0.94566200 0.88432500 1
O O14 1 0.25381500 0.74618500 0.24464100 1
O O15 1 0.74618500 0.25381500 0.74464100 1
| # generated using pymatgen
data_TiAlFeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74354200
_cell_length_b 9.76582199
_cell_length_c 9.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFeO5
_chemical_formula_sum 'Ti4 Al4 Fe4 O20'
_cell_volume 356.27708085
_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 0.50000000 0.36800300 0.93549900 1.0
Ti Ti1 1 0.00000000 0.13199700 0.43549900 1.0
Ti Ti2 1 0.00000000 0.86800300 0.93549900 1.0
Ti Ti3 1 0.50000000 0.63199700 0.43549900 1.0
Al Al4 1 0.00000000 0.19023200 0.74904700 1.0
Al Al5 1 0.50000000 0.30976800 0.24904700 1.0
Al Al6 1 0.50000000 0.69023200 0.74904700 1.0
Al Al7 1 0.00000000 0.80976800 0.24904700 1.0
Fe Fe8 1 0.00000000 0.13751100 0.06963200 1.0
Fe Fe9 1 0.50000000 0.36248900 0.56963200 1.0
Fe Fe10 1 0.50000000 0.63751100 0.06963200 1.0
Fe Fe11 1 0.00000000 0.86248900 0.56963200 1.0
O O12 1 0.00000000 0.30424800 0.58072600 1.0
O O13 1 0.50000000 0.18768900 0.41506500 1.0
O O14 1 0.00000000 0.31231100 0.91506500 1.0
O O15 1 0.50000000 0.19575200 0.08072600 1.0
O O16 1 0.00000000 0.05433800 0.61567500 1.0
O O17 1 0.50000000 0.45336800 0.37899700 1.0
O O18 1 0.00000000 0.04663200 0.87899700 1.0
O O19 1 0.50000000 0.44566200 0.11567500 1.0
O O20 1 0.50000000 0.24618500 0.75535900 1.0
O O21 1 0.00000000 0.25381500 0.25535900 1.0
O O22 1 0.50000000 0.80424800 0.58072600 1.0
O O23 1 0.00000000 0.68768900 0.41506500 1.0
O O24 1 0.50000000 0.81231100 0.91506500 1.0
O O25 1 0.00000000 0.69575200 0.08072600 1.0
O O26 1 0.50000000 0.55433800 0.61567500 1.0
O O27 1 0.00000000 0.95336800 0.37899700 1.0
O O28 1 0.50000000 0.54663200 0.87899700 1.0
O O29 1 0.00000000 0.94566200 0.11567500 1.0
O O30 1 0.00000000 0.74618500 0.75535900 1.0
O O31 1 0.50000000 0.75381500 0.25535900 1.0
| [
[
1.8717709988275462,
3.593851790784276,
9.116742727674001
],
[
-2.469634908980749e-16,
1.289059205572108,
4.244079727674
],
[
-7.52861167818075e-16,
1.8577718493177353,
7.299707204322001
],
[
1.8717709988275462,
3.0251391470386486,
2.4270442043220015
],... | [
[
3.7435419976550928,
0,
1.0604591401346876e-15
],
[
-1.8717709988275466,
4.882910996356384,
3.2020677162978576e-16
],
[
0,
0,
9.745326
]
] | [
22,
22,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.882358 | 1.6828 | 0.035017 | 36 | 36 | [
"Al",
"Fe",
"O",
"Ti"
] |
mp-1101898 | mp-1101898 | Li4Ce3Ge4 | # generated using pymatgen
data_Li4Ce3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48546000
_cell_length_b 6.80663800
_cell_length_c 8.34232844
_cell_angle_alpha 114.07661924
_cell_angle_beta 105.59510502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ce3Ge4
_chemical_formula_sum 'Li4 Ce3 Ge4'
_cell_volume 222.23062281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67043600 0.98112000 0.34087300 1
Li Li1 1 0.32956400 0.01888000 0.65912700 1
Li Li2 1 0.32956400 0.64024800 0.65912700 1
Li Li3 1 0.67043600 0.35975200 0.34087300 1
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1
Ce Ce5 1 0.13032000 0.63032000 0.26064000 1
Ce Ce6 1 0.86968000 0.36968000 0.73936000 1
Ge Ge7 1 0.50000000 0.68829200 0.00000000 1
Ge Ge8 1 0.50000000 0.31170800 0.00000000 1
Ge Ge9 1 0.78619100 0.78619100 0.57238200 1
Ge Ge10 1 0.21380900 0.21380900 0.42761800 1
| # generated using pymatgen
data_Li4Ce3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48546000
_cell_length_b 6.80663800
_cell_length_c 14.55775000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ce3Ge4
_chemical_formula_sum 'Li8 Ce6 Ge8'
_cell_volume 444.46124555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.81068350 0.17043650 1.0
Li Li1 1 0.00000000 0.68931650 0.32956350 1.0
Li Li2 1 0.00000000 0.31068350 0.32956350 1.0
Li Li3 1 0.50000000 0.18931650 0.17043650 1.0
Li Li4 1 0.00000000 0.31068350 0.67043650 1.0
Li Li5 1 0.50000000 0.18931650 0.82956350 1.0
Li Li6 1 0.50000000 0.81068350 0.82956350 1.0
Li Li7 1 0.00000000 0.68931650 0.67043650 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.13032000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.36968000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce12 1 0.50000000 0.00000000 0.63032000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.86968000 1.0
Ge Ge14 1 0.50000000 0.68829200 0.00000000 1.0
Ge Ge15 1 0.50000000 0.31170800 0.00000000 1.0
Ge Ge16 1 0.50000000 0.50000000 0.28619100 1.0
Ge Ge17 1 0.00000000 0.00000000 0.21380900 1.0
Ge Ge18 1 0.00000000 0.18829200 0.50000000 1.0
Ge Ge19 1 0.00000000 0.81170800 0.50000000 1.0
Ge Ge20 1 0.00000000 0.00000000 0.78619100 1.0
Ge Ge21 1 0.50000000 0.50000000 0.71380900 1.0
| [
[
0.9276038582698104,
3.9477280737656866,
3.323393971542496
],
[
2.617679457202125,
2.2182173719227536,
1.0362525517511096
],
[
2.1360901224875843,
6.049538561619288,
-0.6891757276585113
],
[
1.4091931929843509,
0.11640688406915198,
5.048822250952116
],
... | [
[
4.320330203490856,
0,
-1.2058600019922088
],
[
-0.7750468880189202,
6.165945445688441,
-2.776821914565314
],
[
0,
0,
8.342328439851128
]
] | [
3,
3,
3,
3,
58,
58,
58,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.605437 | 0 | 0.012306 | 71 | 71 | [
"Ce",
"Ge",
"Li"
] |
mp-1185301 | mp-1185301 | LiF | # generated using pymatgen
data_LiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13954412
_cell_length_b 3.13954412
_cell_length_c 4.94642500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiF
_chemical_formula_sum 'Li2 F2'
_cell_volume 42.22359726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.88019100 1
Li Li1 1 0.33333300 0.66666700 0.38019100 1
F F2 1 0.66666700 0.33333300 0.49480700 1
F F3 1 0.33333300 0.66666700 0.99480700 1
| # generated using pymatgen
data_LiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13954412
_cell_length_b 3.13954412
_cell_length_c 4.94642500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiF
_chemical_formula_sum 'Li2 F2'
_cell_volume 42.22359832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.88019100 1.0
Li Li1 1 0.33333333 0.66666667 0.38019100 1.0
F F2 1 0.66666667 0.33333333 0.49480700 1.0
F F3 1 0.33333333 0.66666667 0.99480700 1.0
| [
[
-3.5974601083312054e-16,
1.8126166661027432,
0.5926262328250012
],
[
1.5697719994959036,
0.9063083330513716,
3.0658387328250005
],
[
-3.5974601083312054e-16,
1.8126166661027432,
2.4988992850250002
],
[
1.5697719994959036,
0.9063083330513716,
0.0256867850... | [
[
3.139543998991807,
0,
8.893604323582686e-16
],
[
-1.5697719994959038,
2.7189249991541153,
1.9224163286699468e-16
],
[
0,
0,
4.946425
]
] | [
3,
3,
9,
9
] | [
1,
1,
1
] | -3.159279 | 0 | 0.006666 | 186 | 186 | [
"F",
"Li"
] |
mp-972220 | mp-972220 | TiPt3 | # generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61230414
_cell_length_b 5.61230414
_cell_length_c 4.52159300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti2 Pt6'
_cell_volume 123.34015464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ti Ti1 1 0.66666700 0.33333300 0.25000000 1
Pt Pt2 1 0.16739600 0.33479300 0.25000000 1
Pt Pt3 1 0.66520700 0.83260400 0.25000000 1
Pt Pt4 1 0.16739600 0.83260400 0.25000000 1
Pt Pt5 1 0.83260400 0.66520700 0.75000000 1
Pt Pt6 1 0.33479300 0.16739600 0.75000000 1
Pt Pt7 1 0.83260400 0.16739600 0.75000000 1
| # generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61230414
_cell_length_b 5.61230414
_cell_length_c 4.52159300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti2 Pt6'
_cell_volume 123.34015668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.25000000 1.0
Pt Pt2 1 0.16739650 0.33479300 0.25000000 1.0
Pt Pt3 1 0.66520700 0.83260350 0.25000000 1.0
Pt Pt4 1 0.16739650 0.83260350 0.25000000 1.0
Pt Pt5 1 0.83260350 0.66520700 0.75000000 1.0
Pt Pt6 1 0.33479300 0.16739650 0.75000000 1.0
Pt Pt7 1 0.83260350 0.16739650 0.75000000 1.0
| [
[
1.1303982500000014,
3.2402652518022874,
9.38784738382156e-8
],
[
3.391194750000001,
1.6201326259011444,
2.806152116939236
],
[
3.3911947500000017,
4.0467867145673875,
-1.3969304447213098
],
[
3.391194750000001,
1.6272271866699648,
0.000002853296853874823... | [
[
4.521593,
0,
2.768677197248539e-16
],
[
1.860836717890633e-15,
4.860397877703431,
-2.8061519291822883
],
[
0,
0,
5.61230414
]
] | [
22,
22,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.838363 | 0 | 0.010822 | 194 | 194 | [
"Ti",
"Pt"
] |
mp-568151 | mp-568151 | Ti5Ge3 | # generated using pymatgen
data_Ti5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59071833
_cell_length_b 7.59071833
_cell_length_c 5.22672000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Ge3
_chemical_formula_sum 'Ti10 Ge6'
_cell_volume 260.81082130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74906600 0.75000000 1
Ti Ti1 1 0.25093400 0.25093400 0.75000000 1
Ti Ti2 1 0.00000000 0.25093400 0.25000000 1
Ti Ti3 1 0.33333300 0.66666700 0.50000000 1
Ti Ti4 1 0.74906600 0.00000000 0.75000000 1
Ti Ti5 1 0.74906600 0.74906600 0.25000000 1
Ti Ti6 1 0.33333300 0.66666700 0.00000000 1
Ti Ti7 1 0.25093400 0.00000000 0.25000000 1
Ti Ti8 1 0.66666700 0.33333300 0.50000000 1
Ti Ti9 1 0.66666700 0.33333300 0.00000000 1
Ge Ge10 1 0.61044300 0.61044300 0.75000000 1
Ge Ge11 1 0.38955700 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.61044300 0.25000000 1
Ge Ge13 1 0.61044300 0.00000000 0.25000000 1
Ge Ge14 1 0.00000000 0.38955700 0.75000000 1
Ge Ge15 1 0.38955700 0.38955700 0.25000000 1
| # generated using pymatgen
data_Ti5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59071833
_cell_length_b 7.59071833
_cell_length_c 5.22672000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Ge3
_chemical_formula_sum 'Ti10 Ge6'
_cell_volume 260.81082894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74906600 0.75000000 1.0
Ti Ti1 1 0.25093400 0.25093400 0.75000000 1.0
Ti Ti2 1 0.00000000 0.25093400 0.25000000 1.0
Ti Ti3 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti4 1 0.74906600 0.00000000 0.75000000 1.0
Ti Ti5 1 0.74906600 0.74906600 0.25000000 1.0
Ti Ti6 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti7 1 0.25093400 0.00000000 0.25000000 1.0
Ti Ti8 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti9 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge10 1 0.61044300 0.61044300 0.75000000 1.0
Ge Ge11 1 0.38955700 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.61044300 0.25000000 1.0
Ge Ge13 1 0.61044300 0.00000000 0.25000000 1.0
Ge Ge14 1 0.00000000 0.38955700 0.75000000 1.0
Ge Ge15 1 0.38955700 0.38955700 0.25000000 1.0
| [
[
1.3066800000000025,
6.573754717301452,
1.8905901797180649
],
[
1.3066800000000012,
4.92417615107013,
-2.8429742624926564
],
[
3.920040000000003,
6.573754717301453,
-1.8905895234414942
],
[
2.613360000000002,
4.382503144867636,
2.1875885651851356e-7
],
... | [
[
5.22672,
0,
3.200442959019727e-16
],
[
2.516807154508372e-15,
6.573754717301453,
-3.795358836861714
],
[
0,
0,
7.590718329999999
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.695805 | 0 | 0 | 193 | 193 | [
"Ge",
"Ti"
] |
mp-1183335 | mp-1183335 | BaSr3 | # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47802014
_cell_length_b 7.47802014
_cell_length_c 7.47802014
_cell_angle_alpha 131.46064980
_cell_angle_beta 131.46064980
_cell_angle_gamma 71.08221751
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba1 Sr3'
_cell_volume 229.95062383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14741000
_cell_length_b 6.14741000
_cell_length_c 12.16971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba2 Sr6'
_cell_volume 459.90124750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr4 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.9182617861736415,
1.371770608266578,
1.2122283151466875
],
[
0.5465698605661959,
4.115311824799734,
1.2122283153689355
],
[
2.232415823369918,
2.743541216533156,
-2.5267817547421894
]
] | [
[
5.604107748977364,
0,
-2.5267817549644382
],
[
-1.1392761022375262,
5.487082433066311,
-2.52678175451994
],
[
0,
0,
7.478020140000001
]
] | [
56,
38,
38,
38
] | [
1,
1,
1
] | 0.0066 | 0 | 0.012265 | 139 | 139 | [
"Ba",
"Sr"
] |
mp-1183920 | mp-1183920 | CsPaO3 | # generated using pymatgen
data_CsPaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45660100
_cell_length_b 4.45660100
_cell_length_c 4.45660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPaO3
_chemical_formula_sum 'Cs1 Pa1 O3'
_cell_volume 88.51385590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CsPaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45660100
_cell_length_b 4.45660100
_cell_length_c 4.45660100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPaO3
_chemical_formula_sum 'Cs1 Pa1 O3'
_cell_volume 88.51385590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.2283005,
2.2283005,
2.2283005000000005
],
[
2.2283005,
2.2283005,
2.728881074863447e-16
],
[
2.2283005,
0,
2.2283005
],
[
-1.3644405374317235e-16,
2.2283005,
2.2283005
]
] | [
[
4.456601,
0,
2.728881074863447e-16
],
[
-2.728881074863447e-16,
4.456601,
2.728881074863447e-16
],
[
0,
0,
4.456601
]
] | [
55,
91,
8,
8,
8
] | [
1,
1,
1
] | -3.466064 | 3.0169 | 0 | 221 | 221 | [
"Cs",
"O",
"Pa"
] |
mp-1220546 | mp-1220546 | NbCrFe | # generated using pymatgen
data_NbCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88492457
_cell_length_b 4.88492457
_cell_length_c 7.80250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.76324468
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrFe
_chemical_formula_sum 'Nb4 Cr4 Fe4'
_cell_volume 159.98840735
_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 0.33315700 0.66684300 0.19243400 1
Nb Nb1 1 0.66580700 0.33419300 0.31467600 1
Nb Nb2 1 0.66580700 0.33419300 0.68532400 1
Nb Nb3 1 0.33315700 0.66684300 0.80756600 1
Cr Cr4 1 0.99914000 0.00086000 0.25909600 1
Cr Cr5 1 0.99914000 0.00086000 0.74090400 1
Cr Cr6 1 0.82989400 0.65833000 0.00000000 1
Cr Cr7 1 0.34167000 0.17010600 0.00000000 1
Fe Fe8 1 0.82917800 0.17082200 0.00000000 1
Fe Fe9 1 0.17163000 0.34111100 0.50000000 1
Fe Fe10 1 0.65888900 0.82837000 0.50000000 1
Fe Fe11 1 0.17253700 0.82746300 0.50000000 1
| # generated using pymatgen
data_NbCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82846200
_cell_length_b 8.49328599
_cell_length_c 7.80250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrFe
_chemical_formula_sum 'Nb8 Cr8 Fe8'
_cell_volume 319.97681421
_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
Nb Nb0 1 0.50000000 0.16684300 0.80756600 1.0
Nb Nb1 1 0.00000000 0.33419300 0.68532400 1.0
Nb Nb2 1 0.00000000 0.33419300 0.31467600 1.0
Nb Nb3 1 0.50000000 0.16684300 0.19243400 1.0
Nb Nb4 1 0.00000000 0.66684300 0.80756600 1.0
Nb Nb5 1 0.50000000 0.83419300 0.68532400 1.0
Nb Nb6 1 0.50000000 0.83419300 0.31467600 1.0
Nb Nb7 1 0.00000000 0.66684300 0.19243400 1.0
Cr Cr8 1 0.00000000 0.00086000 0.74090400 1.0
Cr Cr9 1 0.00000000 0.00086000 0.25909600 1.0
Cr Cr10 1 0.75588800 0.41421800 0.00000000 1.0
Cr Cr11 1 0.24411200 0.41421800 0.00000000 1.0
Cr Cr12 1 0.50000000 0.50086000 0.74090400 1.0
Cr Cr13 1 0.50000000 0.50086000 0.25909600 1.0
Cr Cr14 1 0.25588800 0.91421800 0.00000000 1.0
Cr Cr15 1 0.74411200 0.91421800 0.00000000 1.0
Fe Fe16 1 0.00000000 0.17082200 0.00000000 1.0
Fe Fe17 1 0.74362950 0.08474050 0.50000000 1.0
Fe Fe18 1 0.25637050 0.08474050 0.50000000 1.0
Fe Fe19 1 0.50000000 0.32746300 0.50000000 1.0
Fe Fe20 1 0.50000000 0.67082200 0.00000000 1.0
Fe Fe21 1 0.24362950 0.58474050 0.50000000 1.0
Fe Fe22 1 0.75637050 0.58474050 0.50000000 1.0
Fe Fe23 1 0.00000000 0.82746300 0.50000000 1.0
| [
[
2.414230998006037,
1.4170453150532263,
6.301036137698
],
[
-1.2049263365614185e-15,
2.8383967261052785,
5.347242565972
],
[
-1.2049263365614185e-15,
2.8383967261052785,
2.455260434028
],
[
2.414230998006037,
1.4170453150532263,
1.5014668623020009
],
... | [
[
4.828461996012075,
0,
1.367791962711071e-15
],
[
-2.4142309980060395,
4.246642996868991,
2.9911536193633804e-16
],
[
0,
0,
7.802503
]
] | [
41,
41,
41,
41,
24,
24,
24,
24,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.062939 | 0 | 0.019196 | 38 | 38 | [
"Cr",
"Fe",
"Nb"
] |
mp-558946 | mp-558946 | BaSbSe2F | # generated using pymatgen
data_BaSbSe2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31480000
_cell_length_b 6.45053081
_cell_length_c 14.27395637
_cell_angle_alpha 94.57757789
_cell_angle_beta 93.90035288
_cell_angle_gamma 89.89509068
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbSe2F
_chemical_formula_sum 'Ba4 Sb4 Se8 F4'
_cell_volume 578.23182600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.26999200 0.52263300 0.60717000 1
Ba Ba1 1 0.22980000 0.98435700 0.39334500 1
Ba Ba2 1 0.73000800 0.47736700 0.39283000 1
Ba Ba3 1 0.77020000 0.01564300 0.60665500 1
Sb Sb4 1 0.73633300 0.97112100 0.12723800 1
Sb Sb5 1 0.23216400 0.37896900 0.12772300 1
Sb Sb6 1 0.26366700 0.02887900 0.87276200 1
Sb Sb7 1 0.76783600 0.62103100 0.87227700 1
Se Se8 1 0.34586600 0.62978400 0.88478500 1
Se Se9 1 0.28543600 0.03985200 0.69578200 1
Se Se10 1 0.21636300 0.46957600 0.30349700 1
Se Se11 1 0.65413400 0.37021600 0.11521500 1
Se Se12 1 0.78363700 0.53042400 0.69650300 1
Se Se13 1 0.83799400 0.02526300 0.87261400 1
Se Se14 1 0.16200600 0.97473700 0.12738600 1
Se Se15 1 0.71456400 0.96014800 0.30421800 1
F F16 1 0.99973400 0.25308900 0.50166800 1
F F17 1 0.50004200 0.24908600 0.50156700 1
F F18 1 0.49995800 0.75091400 0.49843300 1
F F19 1 0.00026600 0.74691100 0.49833200 1
| # generated using pymatgen
data_BaSbSe2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31480000
_cell_length_b 6.45053081
_cell_length_c 14.27395637
_cell_angle_alpha 94.57757789
_cell_angle_beta 93.90035288
_cell_angle_gamma 89.89509068
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbSe2F
_chemical_formula_sum 'Ba4 Sb4 Se8 F4'
_cell_volume 578.23182582
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.26999200 0.52263300 0.60717000 1.0
Ba Ba1 1 0.22980000 0.98435700 0.39334500 1.0
Ba Ba2 1 0.73000800 0.47736700 0.39283000 1.0
Ba Ba3 1 0.77020000 0.01564300 0.60665500 1.0
Sb Sb4 1 0.73633300 0.97112100 0.12723800 1.0
Sb Sb5 1 0.23216400 0.37896900 0.12772300 1.0
Sb Sb6 1 0.26366700 0.02887900 0.87276200 1.0
Sb Sb7 1 0.76783600 0.62103100 0.87227700 1.0
Se Se8 1 0.34586600 0.62978400 0.88478500 1.0
Se Se9 1 0.28543600 0.03985200 0.69578200 1.0
Se Se10 1 0.21636300 0.46957600 0.30349700 1.0
Se Se11 1 0.65413400 0.37021600 0.11521500 1.0
Se Se12 1 0.78363700 0.53042400 0.69650300 1.0
Se Se13 1 0.83799400 0.02526300 0.87261400 1.0
Se Se14 1 0.16200600 0.97473700 0.12738600 1.0
Se Se15 1 0.71456400 0.96014800 0.30421800 1.0
F F16 1 0.99973400 0.25308900 0.50166800 1.0
F F17 1 0.50004200 0.24908600 0.50156700 1.0
F F18 1 0.49995800 0.75091400 0.49843300 1.0
F F19 1 0.00026600 0.74691100 0.49833200 1.0
| [
[
4.588073440240204,
3.0694281594784703,
9.226040017311707
],
[
4.852030173506777,
0.10058312514003188,
5.953475594783225
],
[
1.688839649593673,
3.3604845899961906,
5.992267488004349
],
[
1.4248829163270997,
6.329329624334629,
9.264831910532832
],
[
... | [
[
6.300174038598152,
0,
0.4295417597554923
],
[
-0.023260948764275237,
6.429912749474661,
0.5148093755605617
],
[
0,
0,
14.27395637
]
] | [
56,
56,
56,
56,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.991281 | 1.45 | 0.003932 | 2 | 2 | [
"Ba",
"F",
"Sb",
"Se"
] |
mp-23752 | mp-23752 | Cs2MgH4 | # generated using pymatgen
data_Cs2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08599781
_cell_length_b 8.08599781
_cell_length_c 8.08599781
_cell_angle_alpha 148.98433617
_cell_angle_beta 148.98433617
_cell_angle_gamma 44.43436302
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgH4
_chemical_formula_sum 'Cs2 Mg1 H4'
_cell_volume 139.95345537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64480900 0.64480900 0.00000000 1
Cs Cs1 1 0.35519100 0.35519100 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.50000000 0.00000000 0.50000000 1
H H4 1 0.00000000 0.50000000 0.50000000 1
H H5 1 0.86920900 0.86920900 0.00000000 1
H H6 1 0.13079100 0.13079100 0.00000000 1
| # generated using pymatgen
data_Cs2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32390800
_cell_length_b 4.32390800
_cell_length_c 14.97134201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgH4
_chemical_formula_sum 'Cs4 Mg2 H8'
_cell_volume 279.90691122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85519100 1.0
Cs Cs1 1 0.00000000 0.00000000 0.64480900 1.0
Cs Cs2 1 0.00000000 0.00000000 0.35519100 1.0
Cs Cs3 1 0.50000000 0.50000000 0.14480900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1.0
H H6 1 0.50000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.50000000 0.00000000 1.0
H H8 1 0.50000000 0.50000000 0.63079100 1.0
H H9 1 0.00000000 0.00000000 0.86920900 1.0
H H10 1 0.00000000 0.50000000 0.50000000 1.0
H H11 1 0.50000000 0.00000000 0.50000000 1.0
H H12 1 0.00000000 0.00000000 0.13079100 1.0
H H13 1 0.50000000 0.50000000 0.36920900 1.0
| [
[
2.479748978533428,
2.678616893696276,
0.8509441742781282
],
[
1.36596188861239,
1.4755076512407144,
4.922886250560605
],
[
0,
0,
0
],
[
1.762465147685664,
4.154124544936991,
6.351872271072796
],
[
-0.1603902858872451,
2.0770622724684955,
... | [
[
4.166491438920309,
0,
-1.1560836924681237
],
[
-0.3207805717744902,
4.154124544936991,
-1.1560836926931441
],
[
0,
0,
8.085997810000002
]
] | [
55,
55,
12,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.307279 | 3.054 | 0.006913 | 139 | 139 | [
"Cs",
"Mg",
"H"
] |
mp-3408 | mp-3408 | CeAlO3 | # generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36399901
_cell_length_b 5.36399901
_cell_length_c 5.36399902
_cell_angle_alpha 60.10166632
_cell_angle_beta 60.10166632
_cell_angle_gamma 60.10167030
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce2 Al2 O6'
_cell_volume 109.38313102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.25000000 0.25000000 1
Ce Ce1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25000000 0.79399800 0.70600200 1
O O5 1 0.70600200 0.25000000 0.79399800 1
O O6 1 0.79399800 0.70600200 0.25000000 1
O O7 1 0.75000000 0.20600200 0.29399800 1
O O8 1 0.20600200 0.29399800 0.75000000 1
O O9 1 0.29399800 0.75000000 0.20600200 1
| # generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37223984
_cell_length_b 5.37223984
_cell_length_c 13.12895608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce6 Al6 O18'
_cell_volume 328.14939960
_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
Ce Ce0 1 0.33333333 0.66666667 0.91666667 1.0
Ce Ce1 1 0.33333333 0.66666667 0.41666667 1.0
Ce Ce2 1 0.00000000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.75000000 1.0
Ce Ce4 1 0.66666667 0.33333333 0.58333333 1.0
Ce Ce5 1 0.66666667 0.33333333 0.08333333 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.33333333 0.66666667 0.16666667 1.0
Al Al8 1 0.66666667 0.33333333 0.33333333 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.33333333 0.66666667 0.66666667 1.0
Al Al11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.00000000 0.54399800 0.25000000 1.0
O O13 1 0.45600200 0.45600200 0.25000000 1.0
O O14 1 0.54399800 0.00000000 0.25000000 1.0
O O15 1 0.66666667 0.78933533 0.08333333 1.0
O O16 1 0.12266867 0.33333333 0.08333333 1.0
O O17 1 0.21066467 0.87733133 0.08333333 1.0
O O18 1 0.66666667 0.87733133 0.58333333 1.0
O O19 1 0.12266867 0.78933533 0.58333333 1.0
O O20 1 0.21066467 0.33333333 0.58333333 1.0
O O21 1 0.33333333 0.12266867 0.41666667 1.0
O O22 1 0.78933533 0.66666667 0.41666667 1.0
O O23 1 0.87733133 0.21066467 0.41666667 1.0
O O24 1 0.33333333 0.21066467 0.91666667 1.0
O O25 1 0.78933533 0.12266867 0.91666667 1.0
O O26 1 0.87733133 0.66666667 0.91666667 1.0
O O27 1 0.00000000 0.45600200 0.75000000 1.0
O O28 1 0.45600200 0.00000000 0.75000000 1.0
O O29 1 0.54399800 0.54399800 0.75000000 1.0
| [
[
4.647725201671247,
3.2889676240301298,
8.03362802333256
],
[
1.5492417338904156,
1.0963225413433766,
2.6778760077775194
],
[
0,
0,
0
],
[
3.0984834677808313,
2.192645082686753,
5.355752015555038
],
[
2.1180740824465913,
3.2889676240301298,
... | [
[
4.650111065159534,
0,
2.673752505555039
],
[
1.5468558704021291,
4.385290165373506,
2.6737525055550395
],
[
0,
0,
5.36399902
]
] | [
58,
58,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.620274 | 0 | 0.000837 | 167 | 167 | [
"Al",
"Ce",
"O"
] |
mp-975336 | mp-975336 | KCSN | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47980500
_cell_length_b 6.51558100
_cell_length_c 11.13901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 470.28585079
_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 0.25000000 0.77220300 0.88690300 1
K K1 1 0.25000000 0.22779700 0.38690300 1
K K2 1 0.75000000 0.77220300 0.61309700 1
K K3 1 0.75000000 0.22779700 0.11309700 1
C C4 1 0.25000000 0.25155700 0.98535500 1
C C5 1 0.25000000 0.74844300 0.48535500 1
C C6 1 0.75000000 0.25155700 0.51464500 1
C C7 1 0.75000000 0.74844300 0.01464500 1
S S8 1 0.25000000 0.90046100 0.60413200 1
S S9 1 0.25000000 0.09953900 0.10413200 1
S S10 1 0.75000000 0.90046100 0.89586800 1
S S11 1 0.75000000 0.09953900 0.39586800 1
N N12 1 0.25000000 0.35438500 0.89732600 1
N N13 1 0.25000000 0.64561500 0.39732600 1
N N14 1 0.75000000 0.35438500 0.60267400 1
N N15 1 0.75000000 0.64561500 0.10267400 1
| # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47980500
_cell_length_b 6.51558100
_cell_length_c 11.13901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCSN
_chemical_formula_sum 'K4 C4 S4 N4'
_cell_volume 470.28585079
_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 0.25000000 0.77220300 0.88690300 1.0
K K1 1 0.25000000 0.22779700 0.38690300 1.0
K K2 1 0.75000000 0.77220300 0.61309700 1.0
K K3 1 0.75000000 0.22779700 0.11309700 1.0
C C4 1 0.25000000 0.25155700 0.98535500 1.0
C C5 1 0.25000000 0.74844300 0.48535500 1.0
C C6 1 0.75000000 0.25155700 0.51464500 1.0
C C7 1 0.75000000 0.74844300 0.01464500 1.0
S S8 1 0.25000000 0.90046100 0.60413200 1.0
S S9 1 0.25000000 0.09953900 0.10413200 1.0
S S10 1 0.75000000 0.90046100 0.89586800 1.0
S S11 1 0.75000000 0.09953900 0.39586800 1.0
N N12 1 0.25000000 0.35438500 0.89732600 1.0
N N13 1 0.25000000 0.64561500 0.39732600 1.0
N N14 1 0.75000000 0.35438500 0.60267400 1.0
N N15 1 0.75000000 0.64561500 0.10267400 1.0
| [
[
1.6199512499999997,
5.031351194943,
9.879226707448
],
[
1.61995125,
1.484229805057,
4.309718707448
],
[
4.85985375,
5.031351194943,
6.829297292552001
],
[
4.85985375,
1.484229805057,
1.2597892925520005
],
[
1.61995125,
1.639040009617,
10.... | [
[
6.479805,
0,
3.9677362261745076e-16
],
[
-3.9896427081176553e-16,
6.515581,
3.9896427081176553e-16
],
[
0,
0,
11.139016
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.590566 | 4.5141 | 0.058297 | 57 | 57 | [
"C",
"K",
"N",
"S"
] |
mp-558650 | mp-558650 | UCu2(PO5)2 | # generated using pymatgen
data_UCu2(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71856446
_cell_length_b 7.71856446
_cell_length_c 5.08973513
_cell_angle_alpha 74.88156340
_cell_angle_beta 74.88156340
_cell_angle_gamma 44.34919856
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(PO5)2
_chemical_formula_sum 'U1 Cu2 P2 O10'
_cell_volume 203.38413226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
P P3 1 0.35035800 0.35035800 0.92166500 1
P P4 1 0.64964200 0.64964200 0.07833500 1
O O5 1 0.28098600 0.28098600 0.22424800 1
O O6 1 0.62999000 0.19326600 0.87269000 1
O O7 1 0.71901400 0.71901400 0.77575200 1
O O8 1 0.19326600 0.62999000 0.87269000 1
O O9 1 0.09004900 0.09004900 0.66335100 1
O O10 1 0.90995100 0.90995100 0.33664900 1
O O11 1 0.71628400 0.71628400 0.27755100 1
O O12 1 0.37001000 0.80673400 0.12731000 1
O O13 1 0.80673400 0.37001000 0.12731000 1
O O14 1 0.28371600 0.28371600 0.72244900 1
| # generated using pymatgen
data_UCu2(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.29536800
_cell_length_b 5.82644000
_cell_length_c 5.08973513
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35848485
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(PO5)2
_chemical_formula_sum 'U2 Cu4 P4 O20'
_cell_volume 406.76826461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu5 1 0.75000000 0.75000000 0.50000000 1.0
P P6 1 0.14964200 0.50000000 0.92166500 1.0
P P7 1 0.35035800 0.00000000 0.07833500 1.0
P P8 1 0.64964200 0.00000000 0.92166500 1.0
P P9 1 0.85035800 0.50000000 0.07833500 1.0
O O10 1 0.21901400 0.50000000 0.22424800 1.0
O O11 1 0.08837200 0.28163800 0.87269000 1.0
O O12 1 0.28098600 0.00000000 0.77575200 1.0
O O13 1 0.08837200 0.71836200 0.87269000 1.0
O O14 1 0.40995100 0.50000000 0.66335100 1.0
O O15 1 0.09004900 0.00000000 0.33664900 1.0
O O16 1 0.28371600 0.00000000 0.27755100 1.0
O O17 1 0.41162800 0.21836200 0.12731000 1.0
O O18 1 0.41162800 0.78163800 0.12731000 1.0
O O19 1 0.21628400 0.50000000 0.72244900 1.0
O O20 1 0.71901400 0.00000000 0.22424800 1.0
O O21 1 0.58837200 0.78163800 0.87269000 1.0
O O22 1 0.78098600 0.50000000 0.77575200 1.0
O O23 1 0.58837200 0.21836200 0.87269000 1.0
O O24 1 0.90995100 0.00000000 0.66335100 1.0
O O25 1 0.59004900 0.50000000 0.33664900 1.0
O O26 1 0.78371600 0.50000000 0.27755100 1.0
O O27 1 0.91162800 0.71836200 0.12731000 1.0
O O28 1 0.91162800 0.28163800 0.12731000 1.0
O O29 1 0.71628400 0.00000000 0.72244900 1.0
| [
[
0,
0,
0
],
[
2.159728956837062,
2.681347596829099,
2.0960047172857847
],
[
2.4567865325559595,
0,
3.1955421778405007
],
[
0.17675174982809938,
1.878863162659699,
4.534069968971472
],
[
4.142706163846025,
3.483832030998499,
-0.342060534399... | [
[
4.913573065111919,
0,
-1.3274801043189977
],
[
-0.594115151437795,
5.362695193658198,
-2.1990749211094314
],
[
0,
0,
7.71856446
]
] | [
92,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.48624 | 0 | 0 | 12 | 12 | [
"Cu",
"O",
"P",
"U"
] |
mp-864655 | mp-864655 | PaCo3 | # generated using pymatgen
data_PaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80399400
_cell_length_b 3.80399400
_cell_length_c 3.80399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCo3
_chemical_formula_sum 'Pa1 Co3'
_cell_volume 55.04520200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_PaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80399400
_cell_length_b 3.80399400
_cell_length_c 3.80399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCo3
_chemical_formula_sum 'Pa1 Co3'
_cell_volume 55.04520200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.9019969999999997,
1.901997,
1.9019970000000002
],
[
-1.1646372690189342e-16,
1.901997,
1.1646372690189342e-16
],
[
0,
0,
1.901997
],
[
1.901997,
0,
1.1646372690189342e-16
]
] | [
[
3.803994,
0,
2.3292745380378684e-16
],
[
-2.3292745380378684e-16,
3.803994,
2.3292745380378684e-16
],
[
0,
0,
3.803994
]
] | [
91,
27,
27,
27
] | [
1,
1,
1
] | -0.325647 | 0 | 0 | 221 | 221 | [
"Pa",
"Co"
] |
mp-1220290 | mp-1220290 | Nd2Ge3 | # generated using pymatgen
data_Nd2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13985300
_cell_length_b 4.19720100
_cell_length_c 7.79855791
_cell_angle_alpha 74.38921983
_cell_angle_beta 74.60783961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3
_chemical_formula_sum 'Nd2 Ge3'
_cell_volume 125.45371014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74881600 0.24881600 0.50236700 1
Nd Nd1 1 0.00212200 0.00212200 0.99575700 1
Ge Ge2 1 0.40404600 0.40404600 0.19190800 1
Ge Ge3 1 0.18334700 0.68334700 0.63330500 1
Ge Ge4 1 0.57666800 0.57666800 0.84666400 1
| # generated using pymatgen
data_Nd2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13985300
_cell_length_b 4.19720100
_cell_length_c 14.44005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3
_chemical_formula_sum 'Nd4 Ge6'
_cell_volume 250.90742025
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25118400 1.0
Nd Nd1 1 0.50000000 0.50000000 0.49787900 1.0
Nd Nd2 1 0.50000000 0.00000000 0.75118400 1.0
Nd Nd3 1 0.00000000 0.00000000 0.99787900 1.0
Ge Ge4 1 0.50000000 0.50000000 0.09595450 1.0
Ge Ge5 1 0.50000000 0.00000000 0.31665300 1.0
Ge Ge6 1 0.00000000 0.00000000 0.42333250 1.0
Ge Ge7 1 0.00000000 0.00000000 0.59595450 1.0
Ge Ge8 1 0.00000000 0.50000000 0.81665300 1.0
Ge Ge9 1 0.50000000 0.50000000 0.92333250 1.0
| [
[
2.9114292936249373,
1.0028314489590464,
2.7769763075456644
],
[
0.00781016557859822,
0.008548473389045222,
0.028361983065162102
],
[
1.487059626050968,
1.6284660438238014,
5.401621313520618
],
[
0.5193229250055371,
2.754164164760713,
1.8864052869224215
... | [
[
3.991363647165786,
0,
-1.098817135692937
],
[
-0.31094204652880847,
4.0303976374566295,
-1.1294716296062914
],
[
0,
0,
7.798558179000299
]
] | [
60,
60,
32,
32,
32
] | [
1,
1,
1
] | -0.685646 | 0 | 0.078129 | 44 | 44 | [
"Ge",
"Nd"
] |
mp-864759 | mp-864759 | LiYb2Ir | # generated using pymatgen
data_LiYb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91388301
_cell_length_b 4.91388301
_cell_length_c 4.91388301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ir
_chemical_formula_sum 'Li1 Yb2 Ir1'
_cell_volume 83.89951310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiYb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94928000
_cell_length_b 6.94928000
_cell_length_c 6.94928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ir
_chemical_formula_sum 'Li4 Yb8 Ir4'
_cell_volume 335.59805192
_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
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.255547517884743,
3.009126507557883,
7.370824515000001
],
[
1.4185158392949144,
1.0030421691859615,
2.4569415050000005
],
[
2.837031678589829,
2.006084338371922,
4.91388301
]
] | [
[
4.255547517884744,
0,
2.456941505
],
[
1.4185158392949135,
4.012168676743844,
2.4569415050000005
],
[
0,
0,
4.91388301
]
] | [
3,
70,
70,
77
] | [
1,
1,
1
] | -0.361602 | 0 | 0 | 225 | 225 | [
"Ir",
"Li",
"Yb"
] |
mp-1220787 | mp-1220787 | NaLaZr2O6 | # generated using pymatgen
data_NaLaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81018820
_cell_length_b 5.81018820
_cell_length_c 5.81018820
_cell_angle_alpha 120.17605532
_cell_angle_beta 119.18878157
_cell_angle_gamma 90.55305934
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaZr2O6
_chemical_formula_sum 'Na1 La1 Zr2 O6'
_cell_volume 139.33929273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50867100 0.50867100 1
La La1 1 0.50000000 0.97677800 0.47677800 1
Zr Zr2 1 0.75274700 0.74962200 0.99687500 1
Zr Zr3 1 0.24725300 0.24412900 0.99687500 1
O O4 1 0.93254400 0.95316800 0.49983400 1
O O5 1 0.06745600 0.56729100 0.02062400 1
O O6 1 0.45333400 0.95316800 0.02062400 1
O O7 1 0.54666600 0.56729100 0.49983400 1
O O8 1 0.00000000 0.09425400 0.09425400 1
O O9 1 0.50000000 0.38562900 0.88562900 1
| # generated using pymatgen
data_NaLaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79472000
_cell_length_b 5.88128400
_cell_length_c 8.17709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaZr2O6
_chemical_formula_sum 'Na2 La2 Zr4 O12'
_cell_volume 278.67858554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50867100 0.00000000 0.00000000 1.0
Na Na1 1 0.00867100 0.50000000 0.50000000 1.0
La La2 1 0.97677800 0.50000000 0.00000000 1.0
La La3 1 0.47677800 0.00000000 0.50000000 1.0
Zr Zr4 1 0.49687500 0.50000000 0.25274700 1.0
Zr Zr5 1 0.49687500 0.50000000 0.74725300 1.0
Zr Zr6 1 0.99687500 0.00000000 0.75274700 1.0
Zr Zr7 1 0.99687500 0.00000000 0.24725300 1.0
O O8 1 0.76022900 0.73960500 0.19293900 1.0
O O9 1 0.76022900 0.26039500 0.80706100 1.0
O O10 1 0.76022900 0.26039500 0.19293900 1.0
O O11 1 0.76022900 0.73960500 0.80706100 1.0
O O12 1 0.09425400 0.00000000 0.00000000 1.0
O O13 1 0.38562900 0.50000000 0.00000000 1.0
O O14 1 0.26022900 0.23960500 0.69293900 1.0
O O15 1 0.26022900 0.76039500 0.30706100 1.0
O O16 1 0.26022900 0.76039500 0.69293900 1.0
O O17 1 0.26022900 0.23960500 0.30706100 1.0
O O18 1 0.59425400 0.50000000 0.50000000 1.0
O O19 1 0.88562900 0.00000000 0.50000000 1.0
| [
[
4.180320208190362,
4.774586516902537,
4.253330441776884
],
[
0.9728714154419491,
2.3872932584512685,
4.388979131156662
],
[
4.220020777947735,
1.1805308400637031,
4.321396367063939
],
[
2.546653332601517,
3.5940509022523166,
7.230059101465354
],
[
... | [
[
5.022820228388153,
0,
2.8896464908317805
],
[
1.71246296819664,
4.774586516902537,
2.8335633210829956
],
[
0,
0,
5.810188199610139
]
] | [
11,
57,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.544963 | 3.737 | 0.038994 | 44 | 44 | [
"La",
"Na",
"O",
"Zr"
] |
mp-1227435 | mp-1227435 | BaVSeS2 | # generated using pymatgen
data_BaVSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92561128
_cell_length_b 6.92561128
_cell_length_c 5.67369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.02401041
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSeS2
_chemical_formula_sum 'Ba2 V2 Se2 S4'
_cell_volume 237.95791406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32984900 0.67015100 0.50000000 1
Ba Ba1 1 0.66724100 0.33275900 0.00000000 1
V V2 1 0.00515500 0.99484500 0.27686100 1
V V3 1 0.00515500 0.99484500 0.72313900 1
Se Se4 1 0.16387600 0.33884600 0.00000000 1
Se Se5 1 0.66115400 0.83612400 0.00000000 1
S S6 1 0.15492700 0.84507300 0.00000000 1
S S7 1 0.84057300 0.67001700 0.50000000 1
S S8 1 0.32998300 0.15942700 0.50000000 1
S S9 1 0.84063300 0.15936700 0.50000000 1
| # generated using pymatgen
data_BaVSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02752600
_cell_length_b 11.93609001
_cell_length_c 5.67369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaVSeS2
_chemical_formula_sum 'Ba4 V4 Se4 S8'
_cell_volume 475.91582870
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.82984900 0.50000000 1.0
Ba Ba1 1 0.50000000 0.16724100 0.00000000 1.0
Ba Ba2 1 0.00000000 0.32984900 0.50000000 1.0
Ba Ba3 1 0.00000000 0.66724100 0.00000000 1.0
V V4 1 0.50000000 0.50515500 0.72313900 1.0
V V5 1 0.50000000 0.50515500 0.27686100 1.0
V V6 1 0.00000000 0.00515500 0.72313900 1.0
V V7 1 0.00000000 0.00515500 0.27686100 1.0
Se Se8 1 0.25136100 0.91251500 0.00000000 1.0
Se Se9 1 0.74863900 0.91251500 0.00000000 1.0
Se Se10 1 0.75136100 0.41251500 0.00000000 1.0
Se Se11 1 0.24863900 0.41251500 0.00000000 1.0
S S12 1 0.50000000 0.65492700 0.00000000 1.0
S S13 1 0.75529500 0.08527800 0.50000000 1.0
S S14 1 0.24470500 0.08527800 0.50000000 1.0
S S15 1 0.50000000 0.34063300 0.50000000 1.0
S S16 1 0.00000000 0.15492700 0.00000000 1.0
S S17 1 0.25529500 0.58527800 0.50000000 1.0
S S18 1 0.74470500 0.58527800 0.50000000 1.0
S S19 1 0.00000000 0.84063300 0.50000000 1.0
| [
[
2.8368449999999994,
4.058346356721373,
0.03260407287063857
],
[
-1.2339202893978393e-16,
2.0151447588920215,
3.5029346216988726
],
[
4.1028665129099995,
6.024650535853073,
-3.307117992919997
],
[
1.5708234870899995,
6.024650535853073,
-3.307117992919997
... | [
[
5.67369,
0,
3.474133148927173e-16
],
[
-3.708150010661889e-16,
6.055868538167327,
-3.3601410461613597
],
[
0,
0,
6.92561128
]
] | [
56,
56,
23,
23,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.579956 | 0 | 0.05452 | 38 | 38 | [
"Ba",
"S",
"Se",
"V"
] |
mp-1078772 | mp-1078772 | TmAgGe | # generated using pymatgen
data_TmAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12780457
_cell_length_b 7.12780457
_cell_length_c 4.17589600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAgGe
_chemical_formula_sum 'Tm3 Ag3 Ge3'
_cell_volume 183.73498168
_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 0.41714500 0.41714500 0.50000000 1
Tm Tm1 1 0.58285500 0.00000000 0.50000000 1
Tm Tm2 1 0.00000000 0.58285500 0.50000000 1
Ag Ag3 1 0.74845700 0.74845700 0.00000000 1
Ag Ag4 1 0.25154300 0.00000000 0.00000000 1
Ag Ag5 1 0.00000000 0.25154300 0.00000000 1
Ge Ge6 1 0.66666700 0.33333300 0.00000000 1
Ge Ge7 1 0.33333300 0.66666700 0.00000000 1
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TmAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12780457
_cell_length_b 7.12780457
_cell_length_c 4.17589600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAgGe
_chemical_formula_sum 'Tm3 Ag3 Ge3'
_cell_volume 183.73499134
_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 0.41714500 0.41714500 0.50000000 1.0
Tm Tm1 1 0.58285500 0.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.58285500 0.50000000 1.0
Ag Ag3 1 0.74845700 0.74845700 0.00000000 1.0
Ag Ag4 1 0.25154300 0.00000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.25154300 0.00000000 1.0
Ge Ge6 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0879480000000012,
3.597882023461612,
-2.0772379316269176
],
[
2.087948000000001,
2.574977475833431,
1.486664258216312
],
[
2.087948000000002,
6.1728594992950425,
0.590574821884094
],
[
4.175896000000001,
1.5527395970311733,
-0.8964745280305212
],
[... | [
[
4.175896,
0,
2.556998834986118e-16
],
[
2.363321666187488e-15,
6.1728594992950425,
-3.5639017107632562
],
[
0,
0,
7.12780457
]
] | [
69,
69,
69,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | -0.63312 | 0 | 0 | 189 | 189 | [
"Ag",
"Ge",
"Tm"
] |
mp-1224066 | mp-1224066 | Ho(MnAl)6 | # generated using pymatgen
data_Ho(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63627792
_cell_length_b 6.63627792
_cell_length_c 6.63627792
_cell_angle_alpha 136.35622141
_cell_angle_beta 99.14363743
_cell_angle_gamma 96.74468193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl)6
_chemical_formula_sum 'Ho1 Mn6 Al6'
_cell_volume 187.20378676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.23555900 0.50000000 0.73555900 1
Mn Mn6 1 0.76444100 0.50000000 0.26444100 1
Al Al7 1 0.34632600 0.34632600 0.00000000 1
Al Al8 1 0.65367400 0.65367400 0.00000000 1
Al Al9 1 0.66135400 0.00000000 0.66135400 1
Al Al10 1 0.33864600 0.00000000 0.33864600 1
Al Al11 1 0.80288300 0.30288300 0.50000000 1
Al Al12 1 0.19711700 0.69711700 0.50000000 1
| # generated using pymatgen
data_Ho(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93370800
_cell_length_b 8.60717800
_cell_length_c 8.81678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl)6
_chemical_formula_sum 'Ho2 Mn12 Al12'
_cell_volume 374.40757396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.73555900 0.50000000 1.0
Mn Mn7 1 0.00000000 0.26444100 0.50000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn12 1 0.50000000 0.23555900 0.00000000 1.0
Mn Mn13 1 0.50000000 0.76444100 0.00000000 1.0
Al Al14 1 0.00000000 0.00000000 0.34632600 1.0
Al Al15 1 0.00000000 0.00000000 0.65367400 1.0
Al Al16 1 0.50000000 0.16135400 0.50000000 1.0
Al Al17 1 0.50000000 0.83864600 0.50000000 1.0
Al Al18 1 0.50000000 0.00000000 0.80288300 1.0
Al Al19 1 0.50000000 0.00000000 0.19711700 1.0
Al Al20 1 0.50000000 0.50000000 0.84632600 1.0
Al Al21 1 0.50000000 0.50000000 0.15367400 1.0
Al Al22 1 0.00000000 0.66135400 0.00000000 1.0
Al Al23 1 0.00000000 0.33864600 0.00000000 1.0
Al Al24 1 0.00000000 0.50000000 0.30288300 1.0
Al Al25 1 0.00000000 0.50000000 0.69711700 1.0
| [
[
0,
0,
0
],
[
4.525086155215521,
6.158965089335688,
5.289695435271159
],
[
4.580177637639842,
3.750710608328185e-18,
5.152109368061582
],
[
3.4075874870177216,
3.079482544667844,
1.4442708396529715
],
[
1.1174986681978003,
3.079482544667844,
... | [
[
4.580177637639842,
0,
1.8339704080642447
],
[
2.2349973363956006,
6.158965089335688,
1.0545712712416986
],
[
0,
0,
6.636277919994676
]
] | [
67,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.246838 | 0 | 0.038914 | 71 | 71 | [
"Al",
"Ho",
"Mn"
] |
mp-1206424 | mp-1206424 | Sr(SiPt)2 | # generated using pymatgen
data_Sr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93541139
_cell_length_b 5.93541139
_cell_length_c 5.93541139
_cell_angle_alpha 137.49005380
_cell_angle_beta 137.49005380
_cell_angle_gamma 61.68490931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPt)2
_chemical_formula_sum 'Sr1 Si2 Pt2'
_cell_volume 94.37451825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.37313100 0.37313100 0.00000000 1
Si Si2 1 0.62686900 0.62686900 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Sr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30339800
_cell_length_b 4.30339800
_cell_length_c 10.19205400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiPt)2
_chemical_formula_sum 'Sr2 Si4 Pt4'
_cell_volume 188.74903658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.62686900 1.0
Si Si3 1 0.50000000 0.50000000 0.87313100 1.0
Si Si4 1 0.50000000 0.50000000 0.12686900 1.0
Si Si5 1 0.00000000 0.00000000 0.37313100 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2700760209371391,
1.479274674128717,
3.265156054589071
],
[
2.1337580773745506,
2.4852168158003347,
-0.4498711620795202
],
[
2.8562912283898405,
0.9911228724822629,
1.4076424462731312
],
[
0.5475428699218488,
2.9733686174467904... | [
[
4.010665407623836,
0,
-1.5600632487085124
],
[
-0.6068313093121471,
3.9644914899290535,
-1.5600632487819373
],
[
0,
0,
5.93541139
]
] | [
38,
14,
14,
78,
78
] | [
1,
1,
1
] | -0.821014 | 0 | 0.021026 | 139 | 139 | [
"Pt",
"Si",
"Sr"
] |
mp-1227679 | mp-1227679 | Ca3TbMn4O12 | # generated using pymatgen
data_Ca3TbMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59293800
_cell_length_b 5.35208300
_cell_length_c 5.45341919
_cell_angle_alpha 89.88922050
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3TbMn4O12
_chemical_formula_sum 'Ca3 Tb1 Mn4 O12'
_cell_volume 221.61582248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00823900 0.95272100 1
Ca Ca1 1 0.50000000 0.50808300 0.54391100 1
Ca Ca2 1 0.50000000 0.99113600 0.04481500 1
Tb Tb3 1 0.00000000 0.48860800 0.44340800 1
Mn Mn4 1 0.25127300 0.99852600 0.50062000 1
Mn Mn5 1 0.74860800 0.50127700 0.99673300 1
Mn Mn6 1 0.74872700 0.99852600 0.50062000 1
Mn Mn7 1 0.25139200 0.50127700 0.99673300 1
O O8 1 0.20197000 0.21255900 0.21388100 1
O O9 1 0.79516500 0.29824600 0.70322600 1
O O10 1 0.71066400 0.79833800 0.79635300 1
O O11 1 0.28344200 0.69919900 0.29868000 1
O O12 1 0.28933600 0.79833800 0.79635300 1
O O13 1 0.71655800 0.69919900 0.29868000 1
O O14 1 0.79803000 0.21255900 0.21388100 1
O O15 1 0.20483500 0.29824600 0.70322600 1
O O16 1 0.00000000 0.57791400 0.02285200 1
O O17 1 0.00000000 0.91270100 0.51881100 1
O O18 1 0.50000000 0.42036200 0.97848900 1
O O19 1 0.50000000 0.07666500 0.47600800 1
| # generated using pymatgen
data_Ca3TbMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35208300
_cell_length_b 7.59293800
_cell_length_c 5.45341919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11077950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3TbMn4O12
_chemical_formula_sum 'Ca3 Tb1 Mn4 O12'
_cell_volume 221.61582235
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99176100 0.00000000 0.95272100 1.0
Ca Ca1 1 0.49191700 0.50000000 0.54391100 1.0
Ca Ca2 1 0.00886400 0.50000000 0.04481500 1.0
Tb Tb3 1 0.51139200 0.00000000 0.44340800 1.0
Mn Mn4 1 0.00147400 0.74872700 0.50062000 1.0
Mn Mn5 1 0.49872300 0.25139200 0.99673300 1.0
Mn Mn6 1 0.00147400 0.25127300 0.50062000 1.0
Mn Mn7 1 0.49872300 0.74860800 0.99673300 1.0
O O8 1 0.78744100 0.79803000 0.21388100 1.0
O O9 1 0.70175400 0.20483500 0.70322600 1.0
O O10 1 0.20166200 0.28933600 0.79635300 1.0
O O11 1 0.30080100 0.71655800 0.29868000 1.0
O O12 1 0.20166200 0.71066400 0.79635300 1.0
O O13 1 0.30080100 0.28344200 0.29868000 1.0
O O14 1 0.78744100 0.20197000 0.21388100 1.0
O O15 1 0.70175400 0.79516500 0.70322600 1.0
O O16 1 0.42208600 0.00000000 0.02285200 1.0
O O17 1 0.08729900 0.00000000 0.51881100 1.0
O O18 1 0.57963800 0.50000000 0.97848900 1.0
O O19 1 0.92333500 0.50000000 0.47600800 1.0
| [
[
0.05414130165480733,
5.19557727280134,
3.208380382305642e-16
],
[
2.7250373842411033,
2.9661691408362465,
3.7964690000000005
],
[
5.305114665628894,
0.24439452418975968,
3.7964690000000005
],
[
2.619745864226953,
2.418085176434965,
7.592938
],
[
... | [
[
5.352083,
0,
3.277205657360482e-16
],
[
0.01054399957364992,
5.453408996759114,
3.3392561777211257e-16
],
[
0,
0,
7.592938
]
] | [
20,
20,
20,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.651437 | 0 | 0.011227 | 6 | 6 | [
"Ca",
"Mn",
"O",
"Tb"
] |
mp-27194 | mp-27194 | SnI2 | # generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75139562
_cell_length_b 7.75139562
_cell_length_c 11.16645142
_cell_angle_alpha 88.27489990
_cell_angle_beta 88.27489990
_cell_angle_gamma 33.83871021
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn3 I6'
_cell_volume 373.42509462
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.73236500 0.73236500 0.31097700 1
Sn Sn2 1 0.26763500 0.26763500 0.68902300 1
I I3 1 0.91452800 0.91452800 0.73490800 1
I I4 1 0.08547200 0.08547200 0.26509200 1
I I5 1 0.64332200 0.64332200 0.56028400 1
I I6 1 0.35667800 0.35667800 0.43971600 1
I I7 1 0.64155100 0.64155100 0.91899100 1
I I8 1 0.35844900 0.35844900 0.08100900 1
| # generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.83175799
_cell_length_b 4.51170600
_cell_length_c 11.16645142
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.80317403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn6 I12'
_cell_volume 746.85018891
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.73236500 0.00000000 0.68902300 1.0
Sn Sn2 1 0.76763500 0.50000000 0.31097700 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.23236500 0.50000000 0.68902300 1.0
Sn Sn5 1 0.26763500 0.00000000 0.31097700 1.0
I I6 1 0.91452800 0.00000000 0.26509200 1.0
I I7 1 0.58547200 0.50000000 0.73490800 1.0
I I8 1 0.64332200 0.00000000 0.43971600 1.0
I I9 1 0.85667800 0.50000000 0.56028400 1.0
I I10 1 0.64155100 0.00000000 0.08100900 1.0
I I11 1 0.85844900 0.50000000 0.91899100 1.0
I I12 1 0.41452800 0.50000000 0.26509200 1.0
I I13 1 0.08547200 0.00000000 0.73490800 1.0
I I14 1 0.14332200 0.50000000 0.43971600 1.0
I I15 1 0.35667800 0.00000000 0.56028400 1.0
I I16 1 0.14155100 0.50000000 0.08100900 1.0
I I17 1 0.35844900 0.00000000 0.91899100 1.0
| [
[
0,
0,
0
],
[
-4.559036228027156e-16,
3.9675319302196117,
3.3476048416841238
],
[
2.2558529992264544,
3.4446748630241935,
7.585497573975607
],
[
-8.435487162577423e-16,
1.2670722780642703,
8.166424867971417
],
[
2.2558529992264558,
6.145134515... | [
[
4.51170599845291,
0,
2.762623154849635e-16
],
[
-2.255852999226454,
7.412206793243803,
-0.2333490043402701
],
[
0,
0,
11.16645142
]
] | [
50,
50,
50,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.74475 | 1.8334 | 0 | 12 | 12 | [
"Sn",
"I"
] |
mp-760403 | mp-760403 | CaCd3O4 | # generated using pymatgen
data_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86009681
_cell_length_b 5.86009681
_cell_length_c 3.41191500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.76788456
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd3O4
_chemical_formula_sum 'Ca1 Cd3 O4'
_cell_volume 110.26303439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1
Cd Cd2 1 0.00000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25014400 0.74985600 0.00000000 1
O O5 1 0.25236300 0.25236300 0.50000000 1
O O6 1 0.74763700 0.74763700 0.50000000 1
O O7 1 0.74985600 0.25014400 0.00000000 1
| # generated using pymatgen
data_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74186000
_cell_length_b 9.58698400
_cell_length_c 3.41191500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd3O4
_chemical_formula_sum 'Ca2 Cd6 O8'
_cell_volume 220.52606880
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1.0
Cd Cd3 1 0.25000000 0.25000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.50000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.24985600 0.00000000 1.0
O O9 1 0.25236300 0.00000000 0.50000000 1.0
O O10 1 0.74763700 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.75014400 0.00000000 1.0
O O12 1 0.00000000 0.74985600 0.00000000 1.0
O O13 1 0.75236300 0.50000000 0.50000000 1.0
O O14 1 0.24763700 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.25014400 0.00000000 1.0
| [
[
3.411915,
2.757382089905338,
1.9390753145922366
],
[
1.7059575,
0,
2.930048405
],
[
1.7059574999999998,
2.757382089905338,
-0.9909730904077634
],
[
0,
0,
0
],
[
3.4119149999999996,
4.135279008816114,
-0.02030617892096735
],
[
1.70... | [
[
3.411915,
0,
2.0891953918564208e-16
],
[
-3.3768191504288114e-16,
5.514764179810676,
-1.981946180815527
],
[
0,
0,
5.86009681
]
] | [
20,
48,
48,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.862909 | 0.4561 | 0 | 65 | 65 | [
"Ca",
"Cd",
"O"
] |
mp-1219005 | mp-1219005 | SmYCo4 | # generated using pymatgen
data_SmYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09021423
_cell_length_b 5.09021423
_cell_length_c 5.09021423
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo4
_chemical_formula_sum 'Sm1 Y1 Co4'
_cell_volume 93.25952184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62505000 0.62505000 0.12485000 1
Co Co3 1 0.62505000 0.12485000 0.62505000 1
Co Co4 1 0.12485000 0.62505000 0.62505000 1
Co Co5 1 0.62505000 0.62505000 0.62505000 1
| # generated using pymatgen
data_SmYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19865000
_cell_length_b 7.19865000
_cell_length_c 7.19865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo4
_chemical_formula_sum 'Sm4 Y4 Co16'
_cell_volume 373.03808728
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm2 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm3 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
Co Co8 1 0.62505000 0.12505000 0.87495000 1.0
Co Co9 1 0.87495000 0.87495000 0.37495000 1.0
Co Co10 1 0.87495000 0.12505000 0.62505000 1.0
Co Co11 1 0.62505000 0.87495000 0.12505000 1.0
Co Co12 1 0.62505000 0.62505000 0.37495000 1.0
Co Co13 1 0.87495000 0.37495000 0.87495000 1.0
Co Co14 1 0.87495000 0.62505000 0.12505000 1.0
Co Co15 1 0.62505000 0.37495000 0.62505000 1.0
Co Co16 1 0.12505000 0.12505000 0.37495000 1.0
Co Co17 1 0.37495000 0.87495000 0.87495000 1.0
Co Co18 1 0.37495000 0.12505000 0.12505000 1.0
Co Co19 1 0.12505000 0.87495000 0.62505000 1.0
Co Co20 1 0.12505000 0.62505000 0.87495000 1.0
Co Co21 1 0.37495000 0.37495000 0.37495000 1.0
Co Co22 1 0.37495000 0.62505000 0.62505000 1.0
Co Co23 1 0.12505000 0.37495000 0.12505000 1.0
| [
[
4.408254833885045,
3.1171068862384925,
7.635321344999998
],
[
0,
0,
0
],
[
2.9388365559233622,
3.6372481219888226,
5.090214229999998
],
[
2.2038335332869297,
1.5583456359934973,
3.8171516510769985
],
[
2.2038335332869297,
1.5583456359934973,
... | [
[
4.408254833885046,
0,
2.5451071149999995
],
[
1.469418277961681,
4.156142514984658,
2.545107114999999
],
[
0,
0,
5.090214229999999
]
] | [
62,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.107485 | 0 | 0.028647 | 216 | 216 | [
"Co",
"Sm",
"Y"
] |
mp-998157 | mp-998157 | RbSnBr3 | # generated using pymatgen
data_RbSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86490200
_cell_length_b 5.86814219
_cell_length_c 5.87076276
_cell_angle_alpha 89.58245050
_cell_angle_beta 89.53211404
_cell_angle_gamma 89.85346367
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnBr3
_chemical_formula_sum 'Rb1 Sn1 Br3'
_cell_volume 202.03590167
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00524900 0.00760000 0.01423100 1
Sn Sn1 1 0.49406900 0.48951100 0.48506700 1
Br Br2 1 0.49857700 0.49380700 0.98187700 1
Br Br3 1 0.48192700 0.98600800 0.48080600 1
Br Br4 1 0.99017700 0.47307300 0.46801800 1
| # generated using pymatgen
data_RbSnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86490200
_cell_length_b 5.86814219
_cell_length_c 5.87076276
_cell_angle_alpha 89.58245050
_cell_angle_beta 89.53211404
_cell_angle_gamma 89.85346367
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnBr3
_chemical_formula_sum 'Rb1 Sn1 Br3'
_cell_volume 202.03590171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00524900 0.00760000 0.01423100 1.0
Sn Sn1 1 0.49406900 0.48951100 0.48506700 1.0
Br Br2 1 0.49857700 0.49380700 0.98187700 1.0
Br Br3 1 0.48192700 0.98600800 0.48080600 1.0
Br Br4 1 0.99017700 0.47307300 0.46801800 1.0
| [
[
0.03089525461657189,
0.04459655720607667,
0.08412322517381543
],
[
2.90474552513921,
2.8724349098031308,
2.8923094271397165
],
[
2.9312465980408757,
2.897643700560671,
5.809362691962648
],
[
2.8408145444032837,
5.785863444427532,
2.887944971954085
],
... | [
[
5.864706447617076,
0,
0.04789314024680439
],
[
0.0146592727670865,
5.867968053431141,
0.042764374092099905
],
[
0,
0,
5.87076276
]
] | [
37,
50,
35,
35,
35
] | [
1,
1,
1
] | -1.512494 | 2.2693 | 0.011138 | 1 | 1 | [
"Br",
"Rb",
"Sn"
] |
mp-30069 | mp-30069 | CuNi2Sb | # generated using pymatgen
data_CuNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22685665
_cell_length_b 4.22685665
_cell_length_c 4.22685665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sb
_chemical_formula_sum 'Cu1 Ni2 Sb1'
_cell_volume 53.39954544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CuNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97767800
_cell_length_b 5.97767800
_cell_length_c 5.97767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sb
_chemical_formula_sum 'Cu4 Ni8 Sb4'
_cell_volume 213.59818184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 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
],
[
1.2201884123517301,
0.8628035006991557,
2.113428325000002
],
[
3.6605652370551898,
2.588410502097466,
6.340284975
],
[
2.4403768247034594,
1.7256070013983111,
4.226856650000001
]
] | [
[
3.66056523705519,
0,
2.1134283249999997
],
[
1.2201884123517297,
3.4512140027966214,
2.113428325
],
[
0,
0,
4.22685665
]
] | [
29,
28,
28,
51
] | [
1,
1,
1
] | -0.139368 | 0 | 0.053018 | 225 | 225 | [
"Cu",
"Ni",
"Sb"
] |
mp-4549 | mp-4549 | SrSiN2 | # generated using pymatgen
data_SrSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37806500
_cell_length_b 5.54669700
_cell_length_c 5.98884206
_cell_angle_alpha 67.31217780
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiN2
_chemical_formula_sum 'Sr4 Si4 N8'
_cell_volume 226.12193136
_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 0.07490300 0.32421900 0.33704300 1
Sr Sr1 1 0.57490300 0.17578100 0.66295700 1
Sr Sr2 1 0.92509700 0.67578100 0.66295700 1
Sr Sr3 1 0.42509700 0.82421900 0.33704300 1
Si Si4 1 0.85870200 0.92926600 0.10479500 1
Si Si5 1 0.14129800 0.07073400 0.89520500 1
Si Si6 1 0.35870200 0.57073400 0.89520500 1
Si Si7 1 0.64129800 0.42926600 0.10479500 1
N N8 1 0.71688700 0.10956900 0.20946400 1
N N9 1 0.21688700 0.39043100 0.79053600 1
N N10 1 0.28311300 0.89043100 0.79053600 1
N N11 1 0.78311300 0.60956900 0.20946400 1
N N12 1 0.08655100 0.92072600 0.20969300 1
N N13 1 0.41344900 0.42072600 0.20969300 1
N N14 1 0.91344900 0.07927400 0.79030700 1
N N15 1 0.58655100 0.57927400 0.79030700 1
| # generated using pymatgen
data_SrSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54669700
_cell_length_b 7.37806500
_cell_length_c 5.98884206
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.68782220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiN2
_chemical_formula_sum 'Sr4 Si4 N8'
_cell_volume 226.12193141
_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 0.67578100 0.07490300 0.33704300 1.0
Sr Sr1 1 0.82421900 0.57490300 0.66295700 1.0
Sr Sr2 1 0.32421900 0.92509700 0.66295700 1.0
Sr Sr3 1 0.17578100 0.42509700 0.33704300 1.0
Si Si4 1 0.07073400 0.85870200 0.10479500 1.0
Si Si5 1 0.92926600 0.14129800 0.89520500 1.0
Si Si6 1 0.42926600 0.35870200 0.89520500 1.0
Si Si7 1 0.57073400 0.64129800 0.10479500 1.0
N N8 1 0.89043100 0.71688700 0.20946400 1.0
N N9 1 0.60956900 0.21688700 0.79053600 1.0
N N10 1 0.10956900 0.28311300 0.79053600 1.0
N N11 1 0.39043100 0.78311300 0.20946400 1.0
N N12 1 0.07927400 0.08655100 0.20969300 1.0
N N13 1 0.57927400 0.41344900 0.20969300 1.0
N N14 1 0.92072600 0.91344900 0.79030700 1.0
N N15 1 0.42072600 0.58655100 0.79030700 1.0
| [
[
2.969797945022459,
1.8623061557177787,
6.825425797305001
],
[
3.040291554305399,
3.6631198454683567,
3.136393297305
],
[
0.2669430543053991,
3.6631198454683567,
0.5526392026950008
],
[
0.1964494450224597,
1.8623061557177787,
4.241671702695
],
[
0... | [
[
5.546697,
0,
3.3963723634451134e-16
],
[
-2.3099560006721416,
5.525426001186135,
3.6671081296890203e-16
],
[
0,
0,
7.378065
]
] | [
38,
38,
38,
38,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.356802 | 2.9788 | 0 | 14 | 14 | [
"Sr",
"Si",
"N"
] |
mp-570597 | mp-570597 | La2GeI2 | # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49886356
_cell_length_b 4.49886356
_cell_length_c 11.03762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999348
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeI2
_chemical_formula_sum 'La2 Ge1 I2'
_cell_volume 193.46922841
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.65299500 1
La La1 1 0.33333300 0.66666700 0.34700500 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
I I3 1 0.33333300 0.66666700 0.83932300 1
I I4 1 0.66666700 0.33333300 0.16067700 1
| # generated using pymatgen
data_La2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49886356
_cell_length_b 4.49886356
_cell_length_c 11.03762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeI2
_chemical_formula_sum 'La2 Ge1 I2'
_cell_volume 193.46921600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.65299500 1.0
La La1 1 0.33333333 0.66666667 0.34700500 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
I I3 1 0.33333333 0.66666667 0.83932300 1.0
I I4 1 0.66666667 0.33333333 0.16067700 1.0
| [
[
-3.8853601829802247e-16,
2.5974200020883473,
3.8301107161200005
],
[
2.24943200168097,
1.2987100010441734,
7.20751328388
],
[
0,
0,
5.518812
],
[
2.24943200168097,
1.2987100010441734,
1.7734923114480003
],
[
-3.8853601829802247e-16,
2.5974200... | [
[
4.49886400336194,
0,
1.2744244503137691e-15
],
[
-2.2494320016809706,
3.896130003132521,
2.7547594292773333e-16
],
[
0,
0,
11.037624
]
] | [
57,
57,
32,
53,
53
] | [
1,
1,
1
] | -1.445253 | 0.3873 | 0 | 164 | 164 | [
"Ge",
"I",
"La"
] |
mp-1113499 | mp-1113499 | Cs3PdF6 | # generated using pymatgen
data_Cs3PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88166219
_cell_length_b 6.88166219
_cell_length_c 6.88166219
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3PdF6
_chemical_formula_sum 'Cs3 Pd1 F6'
_cell_volume 230.44381268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78742100 0.21257900 0.21257900 1
F F5 1 0.21257900 0.21257900 0.78742100 1
F F6 1 0.21257900 0.78742100 0.78742100 1
F F7 1 0.21257900 0.78742100 0.21257900 1
F F8 1 0.78742100 0.21257900 0.78742100 1
F F9 1 0.78742100 0.78742100 0.21257900 1
| # generated using pymatgen
data_Cs3PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73214000
_cell_length_b 9.73214000
_cell_length_c 9.73214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3PdF6
_chemical_formula_sum 'Cs12 Pd4 F24'
_cell_volume 921.77525092
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21257900 0.00000000 1.0
F F17 1 0.71257900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78742100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71257900 1.0
F F20 1 0.00000000 0.50000000 0.28742100 1.0
F F21 1 0.78742100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71257900 0.50000000 1.0
F F23 1 0.71257900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28742100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21257900 1.0
F F26 1 0.00000000 0.00000000 0.78742100 1.0
F F27 1 0.78742100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21257900 0.50000000 1.0
F F29 1 0.21257900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78742100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21257900 1.0
F F32 1 0.50000000 0.50000000 0.78742100 1.0
F F33 1 0.28742100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71257900 0.00000000 1.0
F F35 1 0.21257900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28742100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71257900 1.0
F F38 1 0.50000000 0.00000000 0.28742100 1.0
F F39 1 0.28742100 0.50000000 0.00000000 1.0
| [
[
1.9865647589342845,
1.4047134123086509,
3.440831095
],
[
5.959694276802854,
4.214140236925955,
10.322493285
],
[
3.9731295178685695,
2.809426824617303,
6.88166219
],
[
0,
0,
0
],
[
2.831168658713268,
4.4244033593339624,
4.903727961688009
... | [
[
5.959694276802854,
0,
3.440831095000001
],
[
1.9865647589342847,
5.618853649234606,
3.4408310950000005
],
[
0,
0,
6.881662189999999
]
] | [
55,
55,
55,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.454879 | 0 | 0.043455 | 225 | 225 | [
"Cs",
"F",
"Pd"
] |
mp-1206230 | mp-1206230 | RbTlO | # generated using pymatgen
data_RbTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09623628
_cell_length_b 7.09623628
_cell_length_c 6.54852942
_cell_angle_alpha 73.72191872
_cell_angle_beta 73.72191872
_cell_angle_gamma 30.91476814
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlO
_chemical_formula_sum 'Rb2 Tl2 O2'
_cell_volume 162.09644719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87390000 0.87390000 0.34467000 1
Rb Rb1 1 0.12610000 0.12610000 0.65533000 1
Tl Tl2 1 0.64473900 0.64473900 0.14552100 1
Tl Tl3 1 0.35526100 0.35526100 0.85447900 1
O O4 1 0.24934000 0.24934000 0.21204600 1
O O5 1 0.75066000 0.75066000 0.78795400 1
| # generated using pymatgen
data_RbTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67911600
_cell_length_b 3.78260000
_cell_length_c 6.54852942
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.90697845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlO
_chemical_formula_sum 'Rb4 Tl4 O4'
_cell_volume 324.19289431
_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 0.37390000 0.50000000 0.65533000 1.0
Rb Rb1 1 0.12610000 0.00000000 0.34467000 1.0
Rb Rb2 1 0.87390000 0.00000000 0.65533000 1.0
Rb Rb3 1 0.62610000 0.50000000 0.34467000 1.0
Tl Tl4 1 0.14473900 0.50000000 0.85447900 1.0
Tl Tl5 1 0.35526100 0.00000000 0.14552100 1.0
Tl Tl6 1 0.64473900 0.00000000 0.85447900 1.0
Tl Tl7 1 0.85526100 0.50000000 0.14552100 1.0
O O8 1 0.24934000 0.00000000 0.78795400 1.0
O O9 1 0.25066000 0.50000000 0.21204600 1.0
O O10 1 0.74934000 0.50000000 0.78795400 1.0
O O11 1 0.75066000 0.00000000 0.21204600 1.0
| [
[
0.28478759848623225,
2.1595264372005394,
1.029884892747162
],
[
2.853418811996857,
4.105963559609567,
3.2226573192175265
],
[
1.2213407079099838,
0.9117603698258037,
4.4167665679951424
],
[
1.9168657025731057,
5.353729626984302,
-0.16422435603045377
],... | [
[
3.6457794071234573,
0,
-1.0081444725300452
],
[
-0.507572996640368,
6.265489996810106,
-1.8355495955052683
],
[
0,
0,
7.09623628
]
] | [
37,
37,
81,
81,
8,
8
] | [
1,
1,
1
] | -1.170678 | 1.2421 | 0 | 12 | 12 | [
"O",
"Rb",
"Tl"
] |
mp-755786 | mp-755786 | Li5Fe3(NiO5)2 | # generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16873781
_cell_length_b 5.09475180
_cell_length_c 7.82961565
_cell_angle_alpha 110.08357656
_cell_angle_beta 102.97698570
_cell_angle_gamma 98.50346752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22103600 0.89866300 0.41305900 1
Li Li1 1 0.38557400 0.28805000 0.77497800 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61442600 0.71195000 0.22502200 1
Li Li4 1 0.77896400 0.10133700 0.58694100 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.68681500 0.88920100 0.88257100 1
Fe Fe7 1 0.31318500 0.11079900 0.11742900 1
Ni Ni8 1 0.09934100 0.70082600 0.69228900 1
Ni Ni9 1 0.90065900 0.29917400 0.30771100 1
O O10 1 0.04870100 0.09543300 0.85713200 1
O O11 1 0.32558100 0.70804200 0.93376600 1
O O12 1 0.12599100 0.32041600 0.54114800 1
O O13 1 0.24297000 0.49184100 0.23125300 1
O O14 1 0.45610500 0.90239100 0.66109100 1
O O15 1 0.54389500 0.09760900 0.33890900 1
O O16 1 0.75703000 0.50815900 0.76874700 1
O O17 1 0.87400900 0.67958400 0.45885200 1
O O18 1 0.67441900 0.29195800 0.06623400 1
O O19 1 0.95129900 0.90456700 0.14286800 1
| # generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09475180
_cell_length_b 5.16873781
_cell_length_c 7.73716478
_cell_angle_alpha 71.05795785
_cell_angle_beta 71.88144546
_cell_angle_gamma 81.49653248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48560400 0.77896400 0.41305900 1.0
Li Li1 1 0.51307200 0.61442600 0.77497800 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.48692800 0.38557400 0.22502200 1.0
Li Li4 1 0.51439600 0.22103600 0.58694100 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00663000 0.31318500 0.88257100 1.0
Fe Fe7 1 0.99337000 0.68681500 0.11742900 1.0
Ni Ni8 1 0.00853700 0.90065900 0.69228900 1.0
Ni Ni9 1 0.99146300 0.09934100 0.30771100 1.0
O O10 1 0.23830100 0.95129900 0.85713200 1.0
O O11 1 0.77427600 0.67441900 0.93376600 1.0
O O12 1 0.77926800 0.87400900 0.54114800 1.0
O O13 1 0.26058800 0.75703000 0.23125300 1.0
O O14 1 0.24130000 0.54389500 0.66109100 1.0
O O15 1 0.75870000 0.45610500 0.33890900 1.0
O O16 1 0.73941200 0.24297000 0.76874700 1.0
O O17 1 0.22073200 0.12599100 0.45885200 1.0
O O18 1 0.22572400 0.32558100 0.06623400 1.0
O O19 1 0.76169900 0.04870100 0.14286800 1.0
| [
[
2.550126044927828,
3.803037416819752,
5.2722611225798115
],
[
2.641144345715846,
2.999734349555169,
7.839940901478879
],
[
0.1275854086882213,
2.441086761916951,
4.707498369301333
],
[
2.4561553757491223,
1.882439174278733,
3.159443283360875
],
[
... | [
[
4.8421289040885265,
0,
1.584387446237089
],
[
0.255170817376442,
4.882173523833902,
1.6778319598989302
],
[
0,
0,
7.737164778703735
]
] | [
3,
3,
3,
3,
3,
26,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.721172 | 0.2082 | 0.044943 | 2 | 2 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-15217 | mp-15217 | Rb2TaAgS4 | # generated using pymatgen
data_Rb2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.92720260
_cell_length_b 12.41833005
_cell_length_c 7.60170421
_cell_angle_alpha 84.51887534
_cell_angle_beta 62.57109683
_cell_angle_gamma 32.91002783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaAgS4
_chemical_formula_sum 'Rb4 Ta2 Ag2 S8'
_cell_volume 505.37230007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42917200 0.42917200 0.07082800 1
Rb Rb1 1 0.82082800 0.82082800 0.17917200 1
Rb Rb2 1 0.07082800 0.07082800 0.42917200 1
Rb Rb3 1 0.17917200 0.17917200 0.82082800 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.74425400 0.36678000 0.05963200 1
S S9 1 0.82933300 0.05963200 0.36678000 1
S S10 1 0.05963200 0.82933300 0.74425400 1
S S11 1 0.36678000 0.74425400 0.82933300 1
S S12 1 0.50574600 0.88322000 0.19036800 1
S S13 1 0.88322000 0.50574600 0.42066700 1
S S14 1 0.19036800 0.42066700 0.50574600 1
S S15 1 0.42066700 0.19036800 0.88322000 1
| # generated using pymatgen
data_Rb2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00564000
_cell_length_b 13.96695800
_cell_length_c 24.09962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaAgS4
_chemical_formula_sum 'Rb16 Ta8 Ag8 S32'
_cell_volume 2021.48919992
_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
Rb Rb0 1 0.25000000 0.25000000 0.42917200 1.0
Rb Rb1 1 0.50000000 0.00000000 0.32082800 1.0
Rb Rb2 1 0.25000000 0.25000000 0.07082800 1.0
Rb Rb3 1 0.00000000 0.00000000 0.17917200 1.0
Rb Rb4 1 0.25000000 0.75000000 0.92917200 1.0
Rb Rb5 1 0.50000000 0.50000000 0.82082800 1.0
Rb Rb6 1 0.25000000 0.75000000 0.57082800 1.0
Rb Rb7 1 0.00000000 0.50000000 0.67917200 1.0
Rb Rb8 1 0.75000000 0.25000000 0.92917200 1.0
Rb Rb9 1 0.00000000 0.00000000 0.82082800 1.0
Rb Rb10 1 0.75000000 0.25000000 0.57082800 1.0
Rb Rb11 1 0.50000000 0.00000000 0.67917200 1.0
Rb Rb12 1 0.75000000 0.75000000 0.42917200 1.0
Rb Rb13 1 0.00000000 0.50000000 0.32082800 1.0
Rb Rb14 1 0.75000000 0.75000000 0.07082800 1.0
Rb Rb15 1 0.50000000 0.50000000 0.17917200 1.0
Ta Ta16 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta17 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta18 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta20 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta21 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta22 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta23 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag24 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag25 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag26 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag27 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag28 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag29 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag30 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag31 1 0.25000000 0.75000000 0.25000000 1.0
S S32 1 0.78679400 0.09805700 0.05551700 1.0
S S33 1 0.78679400 0.40194300 0.44448300 1.0
S S34 1 0.71320600 0.09805700 0.44448300 1.0
S S35 1 0.71320600 0.40194300 0.05551700 1.0
S S36 1 0.46320600 0.15194300 0.19448300 1.0
S S37 1 0.03679400 0.34805700 0.19448300 1.0
S S38 1 0.03679400 0.15194300 0.30551700 1.0
S S39 1 0.46320600 0.34805700 0.30551700 1.0
S S40 1 0.78679400 0.59805700 0.55551700 1.0
S S41 1 0.78679400 0.90194300 0.94448300 1.0
S S42 1 0.71320600 0.59805700 0.94448300 1.0
S S43 1 0.71320600 0.90194300 0.55551700 1.0
S S44 1 0.46320600 0.65194300 0.69448300 1.0
S S45 1 0.03679400 0.84805700 0.69448300 1.0
S S46 1 0.03679400 0.65194300 0.80551700 1.0
S S47 1 0.46320600 0.84805700 0.80551700 1.0
S S48 1 0.28679400 0.09805700 0.55551700 1.0
S S49 1 0.28679400 0.40194300 0.94448300 1.0
S S50 1 0.21320600 0.09805700 0.94448300 1.0
S S51 1 0.21320600 0.40194300 0.55551700 1.0
S S52 1 0.96320600 0.15194300 0.69448300 1.0
S S53 1 0.53679400 0.34805700 0.69448300 1.0
S S54 1 0.53679400 0.15194300 0.80551700 1.0
S S55 1 0.96320600 0.34805700 0.80551700 1.0
S S56 1 0.28679400 0.59805700 0.05551700 1.0
S S57 1 0.28679400 0.90194300 0.44448300 1.0
S S58 1 0.21320600 0.59805700 0.44448300 1.0
S S59 1 0.21320600 0.90194300 0.05551700 1.0
S S60 1 0.96320600 0.65194300 0.19448300 1.0
S S61 1 0.53679400 0.84805700 0.19448300 1.0
S S62 1 0.53679400 0.65194300 0.30551700 1.0
S S63 1 0.96320600 0.84805700 0.30551700 1.0
| [
[
6.871531827683517,
3.491739500097713,
3.4715204592953066
],
[
4.783310430600672,
0,
5.642037644558384
],
[
4.7833104305781955,
3.491739500097713,
11.851202670640687
],
[
1.0441106985526603,
7.75321917800323e-16,
8.22848894572462
],
[
0,
0,
... | [
[
5.827421129153332,
0,
1.4521965388856968
],
[
2.9137105645317174,
6.983479000195426,
0.7260982702101377
],
[
0,
0,
12.41833005139731
]
] | [
37,
37,
37,
37,
73,
73,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.302757 | 2.5595 | 0 | 70 | 70 | [
"Ag",
"Rb",
"S",
"Ta"
] |
mp-1080715 | mp-1080715 | ScSiRu | # generated using pymatgen
data_ScSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91998319
_cell_length_b 6.91998319
_cell_length_c 3.38883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiRu
_chemical_formula_sum 'Sc3 Si3 Ru3'
_cell_volume 140.53703404
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.40309200 0.40309200 0.50000000 1
Sc Sc1 1 0.59690800 0.00000000 0.50000000 1
Sc Sc2 1 0.00000000 0.59690800 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ru Ru6 1 0.74797300 0.74797300 0.00000000 1
Ru Ru7 1 0.25202700 0.00000000 0.00000000 1
Ru Ru8 1 0.00000000 0.25202700 0.00000000 1
| # generated using pymatgen
data_ScSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91998319
_cell_length_b 6.91998319
_cell_length_c 3.38883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiRu
_chemical_formula_sum 'Sc3 Si3 Ru3'
_cell_volume 140.53702313
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.40309200 0.40309200 0.50000000 1.0
Sc Sc1 1 0.59690800 0.00000000 0.50000000 1.0
Sc Sc2 1 0.00000000 0.59690800 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.74797300 0.74797300 0.00000000 1.0
Ru Ru7 1 0.25202700 0.00000000 0.00000000 1.0
Ru Ru8 1 0.00000000 0.25202700 0.00000000 1.0
| [
[
1.6944160000000008,
3.57719903271681,
-2.065297147475312
],
[
1.6944160000000008,
2.415682672197197,
1.394694604837612
],
[
1.694416,
5.059372224951816e-16,
4.13059332597652
],
[
7.648053103935245e-16,
1.997627234971335,
3.4599913244462734
],
[
3... | [
[
3.388832,
0,
2.0750611308240615e-16
],
[
2.2944159311805736e-15,
5.992881704914007,
-3.4599924066611814
],
[
0,
0,
6.91998319
]
] | [
21,
21,
21,
14,
14,
14,
44,
44,
44
] | [
1,
1,
1
] | -0.9028 | 0 | 0 | 189 | 189 | [
"Ru",
"Sc",
"Si"
] |
mp-9307 | mp-9307 | Ba2ZnN2 | # generated using pymatgen
data_Ba2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17751165
_cell_length_b 7.17751165
_cell_length_c 7.17751165
_cell_angle_alpha 145.79914578
_cell_angle_beta 145.79914578
_cell_angle_gamma 49.14519526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnN2
_chemical_formula_sum 'Ba2 Zn1 N2'
_cell_volume 116.30228722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65539100 0.65539100 0.00000000 1
Ba Ba1 1 0.34460900 0.34460900 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.85845500 0.85845500 0.00000000 1
N N4 1 0.14154500 0.14154500 0.00000000 1
| # generated using pymatgen
data_Ba2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22105800
_cell_length_b 4.22105800
_cell_length_c 13.05496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnN2
_chemical_formula_sum 'Ba4 Zn2 N4'
_cell_volume 232.60457417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.84460900 1.0
Ba Ba1 1 0.00000000 0.00000000 0.65539100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.34460900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.15539100 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.64154500 1.0
N N7 1 0.00000000 0.00000000 0.85845500 1.0
N N8 1 0.00000000 0.00000000 0.14154500 1.0
N N9 1 0.50000000 0.50000000 0.35845500 1.0
| [
[
2.3938798913585173,
2.6322712876441177,
0.6037101569665853
],
[
1.2587181628694433,
1.3840659639264983,
4.091418810567963
],
[
0,
0,
0
],
[
3.135591062642264,
3.447844795297053,
3.0146160513256213
],
[
0.5170069915856966,
0.5684924562735629,
... | [
[
4.034448497663806,
0,
-1.2411913410724391
],
[
-0.38185044343584584,
4.016337251570615,
-1.241191341393011
],
[
0,
0,
7.17751165
]
] | [
56,
56,
30,
7,
7
] | [
1,
1,
1
] | -0.567599 | 0.6713 | 0 | 139 | 139 | [
"Ba",
"Zn",
"N"
] |
mp-1079204 | mp-1079204 | Sm(CuSn)2 | # generated using pymatgen
data_Sm(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46274300
_cell_length_b 4.46274300
_cell_length_c 10.53296700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuSn)2
_chemical_formula_sum 'Sm2 Cu4 Sn4'
_cell_volume 209.77536163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.23834300 1
Sm Sm1 1 0.50000000 0.00000000 0.76165700 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.63442300 1
Cu Cu5 1 0.50000000 0.00000000 0.36557700 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
Sn Sn8 1 0.00000000 0.50000000 0.87241600 1
Sn Sn9 1 0.50000000 0.00000000 0.12758400 1
| # generated using pymatgen
data_Sm(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46274300
_cell_length_b 4.46274300
_cell_length_c 10.53296700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuSn)2
_chemical_formula_sum 'Sm2 Cu4 Sn4'
_cell_volume 209.77536163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.23834300 1.0
Sm Sm1 1 0.50000000 0.00000000 0.76165700 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.63442300 1.0
Cu Cu5 1 0.50000000 0.00000000 0.36557700 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.87241600 1.0
Sn Sn9 1 0.50000000 0.00000000 0.12758400 1.0
| [
[
-1.366320982591814e-16,
2.2313715,
2.510458953681
],
[
2.2313715,
0,
8.022508046319
],
[
0,
0,
0
],
[
2.2313715,
2.2313715,
2.732641965183628e-16
],
[
-1.366320982591814e-16,
2.2313715,
6.682356523040999
],
[
2.2313715,
0,
... | [
[
4.462743,
0,
2.732641965183628e-16
],
[
-2.732641965183628e-16,
4.462743,
2.732641965183628e-16
],
[
0,
0,
10.532967
]
] | [
62,
62,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.389501 | 0 | 0.002572 | 129 | 129 | [
"Cu",
"Sm",
"Sn"
] |
mvc-15643 | mvc-15643 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34552100
_cell_length_b 5.41140600
_cell_length_c 7.71302800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 223.11309812
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.25118600 0.99987300 0.98051400 1
W W1 1 0.75118600 0.50012700 0.01948600 1
W W2 1 0.74881400 0.49987300 0.51948600 1
W W3 1 0.24881400 0.00012700 0.48051400 1
O O4 1 0.69189800 0.50308900 0.75444400 1
O O5 1 0.19189800 0.99691100 0.24555600 1
O O6 1 0.30810200 0.00308900 0.74555600 1
O O7 1 0.80810200 0.49691100 0.25444400 1
O O8 1 0.46889400 0.27601500 0.47011400 1
O O9 1 0.96889400 0.22398500 0.52988600 1
O O10 1 0.53110600 0.77601500 0.02988600 1
O O11 1 0.03110600 0.72398500 0.97011400 1
O O12 1 0.47414300 0.27319200 0.02885800 1
O O13 1 0.97414300 0.22680800 0.97114200 1
O O14 1 0.02585700 0.72680800 0.52885800 1
O O15 1 0.52585700 0.77319200 0.47114200 1
| # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34552100
_cell_length_b 5.41140600
_cell_length_c 7.71302800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 223.11309812
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.25118600 0.99987300 0.98051400 1.0
W W1 1 0.75118600 0.50012700 0.01948600 1.0
W W2 1 0.74881400 0.49987300 0.51948600 1.0
W W3 1 0.24881400 0.00012700 0.48051400 1.0
O O4 1 0.69189800 0.50308900 0.75444400 1.0
O O5 1 0.19189800 0.99691100 0.24555600 1.0
O O6 1 0.30810200 0.00308900 0.74555600 1.0
O O7 1 0.80810200 0.49691100 0.25444400 1.0
O O8 1 0.46889400 0.27601500 0.47011400 1.0
O O9 1 0.96889400 0.22398500 0.52988600 1.0
O O10 1 0.53110600 0.77601500 0.02988600 1.0
O O11 1 0.03110600 0.72398500 0.97011400 1.0
O O12 1 0.47414300 0.27319200 0.02885800 1.0
O O13 1 0.97414300 0.22680800 0.97114200 1.0
O O14 1 0.02585700 0.72680800 0.52885800 1.0
O O15 1 0.52585700 0.77319200 0.47114200 1.0
| [
[
1.3427200379059998,
5.410718751438001,
7.562731936392001
],
[
4.015480537906,
2.706390248562,
0.1502960636080004
],
[
4.002800962094,
2.705015751438,
4.006810063608
],
[
1.330040462094,
0.000687248562,
3.7062179363920005
],
[
3.698555288858,
... | [
[
5.345521,
0,
3.2731875912124794e-16
],
[
-3.3135305183933914e-16,
5.411406,
3.3135305183933914e-16
],
[
0,
0,
7.713028
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.181653 | 1.4958 | 0.003295 | 19 | 19 | [
"W",
"O"
] |
mp-1226749 | mp-1226749 | CePdPt4 | # generated using pymatgen
data_CePdPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37393009
_cell_length_b 5.37393009
_cell_length_c 4.44985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000109
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdPt4
_chemical_formula_sum 'Ce1 Pd1 Pt4'
_cell_volume 111.29119449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.66666700 0.33333300 0.00000000 1
Pt Pt3 1 0.83394900 0.16605100 0.50000000 1
Pt Pt4 1 0.83394900 0.66789800 0.50000000 1
Pt Pt5 1 0.33210200 0.16605100 0.50000000 1
| # generated using pymatgen
data_CePdPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37393009
_cell_length_b 5.37393009
_cell_length_c 4.44985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdPt4
_chemical_formula_sum 'Ce1 Pd1 Pt4'
_cell_volume 111.29119578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt3 1 0.83394900 0.16605100 0.50000000 1.0
Pt Pt4 1 0.83394900 0.66789800 0.50000000 1.0
Pt Pt5 1 0.33210200 0.16605100 0.50000000 1.0
| [
[
4.449858000000001,
3.1026399499896873,
5.9024898424946955e-8
],
[
0,
0,
0
],
[
5.939335098285395e-16,
1.5513199749948434,
2.68696507451245
],
[
2.2249290000000004,
0.7727946995036056,
1.3385197127636013
],
[
2.2249290000000004,
0.772794699503... | [
[
4.449858,
0,
2.7247521781801213e-16
],
[
1.781800529485619e-15,
4.653959924984531,
-2.6869649564626528
],
[
0,
0,
5.37393009
]
] | [
58,
46,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.671563 | 0 | 0.0124 | 187 | 187 | [
"Ce",
"Pd",
"Pt"
] |
mp-755647 | mp-755647 | CaPt3O4 | # generated using pymatgen
data_CaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87515300
_cell_length_b 5.87515300
_cell_length_c 5.87515300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt3O4
_chemical_formula_sum 'Ca2 Pt6 O8'
_cell_volume 202.79513996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.25000000 1
Pt Pt3 1 0.00000000 0.50000000 0.75000000 1
Pt Pt4 1 0.25000000 0.00000000 0.50000000 1
Pt Pt5 1 0.50000000 0.25000000 0.00000000 1
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1
Pt Pt7 1 0.75000000 0.00000000 0.50000000 1
O O8 1 0.25000000 0.25000000 0.25000000 1
O O9 1 0.25000000 0.75000000 0.25000000 1
O O10 1 0.25000000 0.25000000 0.75000000 1
O O11 1 0.25000000 0.75000000 0.75000000 1
O O12 1 0.75000000 0.25000000 0.25000000 1
O O13 1 0.75000000 0.25000000 0.75000000 1
O O14 1 0.75000000 0.75000000 0.25000000 1
O O15 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87515300
_cell_length_b 5.87515300
_cell_length_c 5.87515300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPt3O4
_chemical_formula_sum 'Ca2 Pt6 O8'
_cell_volume 202.79513996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt4 1 0.25000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1.0
Pt Pt7 1 0.75000000 0.00000000 0.50000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.75000000 0.25000000 1.0
O O10 1 0.25000000 0.25000000 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.75000000 0.25000000 0.25000000 1.0
O O13 1 0.75000000 0.25000000 0.75000000 1.0
O O14 1 0.75000000 0.75000000 0.25000000 1.0
O O15 1 0.75000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9375765,
2.9375765,
2.9375765000000005
],
[
-1.7987468289877424e-16,
2.9375765,
1.4687882500000002
],
[
-1.7987468289877424e-16,
2.9375765,
4.40636475
],
[
1.46878825,
0,
2.9375765
],
[
2.9375765,
1.46878825,
... | [
[
5.875153,
0,
3.597493657975485e-16
],
[
-3.597493657975485e-16,
5.875153,
3.597493657975485e-16
],
[
0,
0,
5.875153
]
] | [
20,
20,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.403964 | 0 | 0.059747 | 223 | 223 | [
"Ca",
"O",
"Pt"
] |
mp-1189532 | mp-1189532 | Th3In5 | # generated using pymatgen
data_Th3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63989635
_cell_length_b 6.63989635
_cell_length_c 10.46498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.32777657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3In5
_chemical_formula_sum 'Th6 In10'
_cell_volume 450.74425276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.13220400 0.13220400 0.75000000 1
Th Th1 1 0.86779600 0.86779600 0.25000000 1
Th Th2 1 0.70631200 0.29368800 0.00000000 1
Th Th3 1 0.70631200 0.29368800 0.50000000 1
Th Th4 1 0.29368800 0.70631200 0.00000000 1
Th Th5 1 0.29368800 0.70631200 0.50000000 1
In In6 1 0.51716800 0.51716800 0.75000000 1
In In7 1 0.48283200 0.48283200 0.25000000 1
In In8 1 0.80888700 0.80888700 0.55109900 1
In In9 1 0.19111300 0.19111300 0.44890100 1
In In10 1 0.80888700 0.80888700 0.94890100 1
In In11 1 0.19111300 0.19111300 0.05109900 1
In In12 1 0.99356600 0.57572800 0.75000000 1
In In13 1 0.42427200 0.00643400 0.25000000 1
In In14 1 0.00643400 0.42427200 0.25000000 1
In In15 1 0.57572800 0.99356600 0.75000000 1
| # generated using pymatgen
data_Th3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32769000
_cell_length_b 10.34419999
_cell_length_c 10.46498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3In5
_chemical_formula_sum 'Th12 In20'
_cell_volume 901.48850441
_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
Th Th0 1 0.13220400 0.00000000 0.75000000 1.0
Th Th1 1 0.86779600 0.00000000 0.25000000 1.0
Th Th2 1 0.50000000 0.20631200 0.00000000 1.0
Th Th3 1 0.50000000 0.20631200 0.50000000 1.0
Th Th4 1 0.50000000 0.79368800 0.00000000 1.0
Th Th5 1 0.50000000 0.79368800 0.50000000 1.0
Th Th6 1 0.63220400 0.50000000 0.75000000 1.0
Th Th7 1 0.36779600 0.50000000 0.25000000 1.0
Th Th8 1 0.00000000 0.70631200 0.00000000 1.0
Th Th9 1 0.00000000 0.70631200 0.50000000 1.0
Th Th10 1 0.00000000 0.29368800 0.00000000 1.0
Th Th11 1 0.00000000 0.29368800 0.50000000 1.0
In In12 1 0.51716800 0.00000000 0.75000000 1.0
In In13 1 0.48283200 0.00000000 0.25000000 1.0
In In14 1 0.80888700 0.00000000 0.55109900 1.0
In In15 1 0.19111300 0.00000000 0.44890100 1.0
In In16 1 0.80888700 0.00000000 0.94890100 1.0
In In17 1 0.19111300 0.00000000 0.05109900 1.0
In In18 1 0.78464700 0.20891900 0.75000000 1.0
In In19 1 0.21535300 0.20891900 0.25000000 1.0
In In20 1 0.21535300 0.79108100 0.25000000 1.0
In In21 1 0.78464700 0.79108100 0.75000000 1.0
In In22 1 0.01716800 0.50000000 0.75000000 1.0
In In23 1 0.98283200 0.50000000 0.25000000 1.0
In In24 1 0.30888700 0.50000000 0.55109900 1.0
In In25 1 0.69111300 0.50000000 0.44890100 1.0
In In26 1 0.30888700 0.50000000 0.94890100 1.0
In In27 1 0.69111300 0.50000000 0.05109900 1.0
In In28 1 0.28464700 0.70891900 0.75000000 1.0
In In29 1 0.71535300 0.70891900 0.25000000 1.0
In In30 1 0.71535300 0.29108100 0.25000000 1.0
In In31 1 0.28464700 0.29108100 0.75000000 1.0
| [
[
0.6904025702407092,
0.8575802253135989,
2.616247
],
[
4.531849178879659,
5.629214616851532,
7.848741
],
[
0.9487584859023063,
4.581701038559339,
4.0657639058488475e-16
],
[
0.9487584859023063,
4.581701038559339,
5.232494
],
[
4.273493263218063,
... | [
[
6.639896349999999,
0,
4.065763905848846e-16
],
[
-1.4176446008796302,
6.486794842165131,
4.065763905848847e-16
],
[
0,
0,
10.464988
]
] | [
90,
90,
90,
90,
90,
90,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.34447 | 0 | 0 | 63 | 63 | [
"In",
"Th"
] |
mp-1637 | mp-1637 | Re2P | # generated using pymatgen
data_Re2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96608800
_cell_length_b 5.57782300
_cell_length_c 10.11295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2P
_chemical_formula_sum 'Re8 P4'
_cell_volume 167.31191818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.25000000 0.82469100 0.93514600 1
Re Re1 1 0.25000000 0.32469100 0.56485400 1
Re Re2 1 0.75000000 0.17530900 0.06485400 1
Re Re3 1 0.75000000 0.67530900 0.43514600 1
Re Re4 1 0.25000000 0.85332100 0.21358100 1
Re Re5 1 0.25000000 0.35332100 0.28641900 1
Re Re6 1 0.75000000 0.14667900 0.78641900 1
Re Re7 1 0.75000000 0.64667900 0.71358100 1
P P8 1 0.25000000 0.40232000 0.89817900 1
P P9 1 0.25000000 0.90232000 0.60182100 1
P P10 1 0.75000000 0.59768000 0.10182100 1
P P11 1 0.75000000 0.09768000 0.39817900 1
| # generated using pymatgen
data_Re2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96608800
_cell_length_b 5.57782300
_cell_length_c 10.11295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2P
_chemical_formula_sum 'Re8 P4'
_cell_volume 167.31191818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.25000000 0.32469100 0.43514600 1.0
Re Re1 1 0.25000000 0.82469100 0.06485400 1.0
Re Re2 1 0.75000000 0.67530900 0.56485400 1.0
Re Re3 1 0.75000000 0.17530900 0.93514600 1.0
Re Re4 1 0.25000000 0.35332100 0.71358100 1.0
Re Re5 1 0.25000000 0.85332100 0.78641900 1.0
Re Re6 1 0.75000000 0.64667900 0.28641900 1.0
Re Re7 1 0.75000000 0.14667900 0.21358100 1.0
P P8 1 0.25000000 0.90232000 0.39817900 1.0
P P9 1 0.25000000 0.40232000 0.10182100 1.0
P P10 1 0.75000000 0.09768000 0.60182100 1.0
P P11 1 0.75000000 0.59768000 0.89817900 1.0
| [
[
0.7415219999999997,
4.599980427693,
9.457090351576001
],
[
0.7415219999999999,
1.811068927693,
5.712343648424
],
[
2.2245660000000003,
0.977842572307,
0.6558656484240002
],
[
2.224566,
3.7667540723070005,
4.400612351576
],
[
0.7415219999999997,
... | [
[
2.966088,
0,
1.8162050875946873e-16
],
[
-3.415431541580244e-16,
5.577823,
3.415431541580244e-16
],
[
0,
0,
10.112956
]
] | [
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.291323 | 0 | 0 | 62 | 62 | [
"P",
"Re"
] |
mp-1215339 | mp-1215339 | ZrFeMo | # generated using pymatgen
data_ZrFeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21232007
_cell_length_b 5.20261881
_cell_length_c 8.48620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.88371915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeMo
_chemical_formula_sum 'Zr4 Fe4 Mo4'
_cell_volume 199.52851303
_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 0.66307900 0.33141700 0.56809100 1
Zr Zr1 1 0.32473600 0.66252500 0.44774900 1
Zr Zr2 1 0.32473600 0.66252500 0.05225100 1
Zr Zr3 1 0.66307900 0.33141700 0.93190900 1
Fe Fe4 1 0.00263800 0.00130500 0.51415400 1
Fe Fe5 1 0.00263800 0.00130500 0.98584600 1
Fe Fe6 1 0.17536500 0.34013100 0.75000000 1
Fe Fe7 1 0.17545900 0.83513900 0.75000000 1
Mo Mo8 1 0.67156300 0.83575800 0.75000000 1
Mo Mo9 1 0.83085500 0.66520500 0.25000000 1
Mo Mo10 1 0.83086800 0.16574100 0.25000000 1
Mo Mo11 1 0.33498300 0.16753400 0.25000000 1
| # generated using pymatgen
data_ZrFeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20261881
_cell_length_b 9.03856703
_cell_length_c 8.48620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeMo
_chemical_formula_sum 'Zr8 Fe8 Mo8'
_cell_volume 399.05720799
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.66833800 0.18190900 1.0
Zr Zr1 1 0.50000000 0.83750950 0.30225100 1.0
Zr Zr2 1 0.50000000 0.83750950 0.69774900 1.0
Zr Zr3 1 0.00000000 0.66833800 0.81809100 1.0
Zr Zr4 1 0.50000000 0.16833800 0.18190900 1.0
Zr Zr5 1 0.00000000 0.33750950 0.30225100 1.0
Zr Zr6 1 0.00000000 0.33750950 0.69774900 1.0
Zr Zr7 1 0.50000000 0.16833800 0.81809100 1.0
Fe Fe8 1 0.00000000 0.99855850 0.23584600 1.0
Fe Fe9 1 0.00000000 0.99855850 0.76415400 1.0
Fe Fe10 1 0.74742900 0.91219500 0.00000000 1.0
Fe Fe11 1 0.25257100 0.91219500 0.00000000 1.0
Fe Fe12 1 0.50000000 0.49855850 0.23584600 1.0
Fe Fe13 1 0.50000000 0.49855850 0.76415400 1.0
Fe Fe14 1 0.24742900 0.41219500 0.00000000 1.0
Fe Fe15 1 0.75257100 0.41219500 0.00000000 1.0
Mo Mo16 1 0.50000000 0.66409600 0.00000000 1.0
Mo Mo17 1 0.75010000 0.58445000 0.50000000 1.0
Mo Mo18 1 0.24990000 0.58445000 0.50000000 1.0
Mo Mo19 1 0.00000000 0.83238600 0.50000000 1.0
Mo Mo20 1 0.00000000 0.16409600 0.00000000 1.0
Mo Mo21 1 0.25010000 0.08445000 0.50000000 1.0
Mo Mo22 1 0.74990000 0.08445000 0.50000000 1.0
Mo Mo23 1 0.50000000 0.33238600 0.50000000 1.0
| [
[
0.0022244110922651434,
2.9966406264326384,
3.6652687472539998
],
[
2.603527719396582,
1.467573381852282,
4.686515749706
],
[
2.603527719396582,
1.467573381852282,
8.042793250293998
],
[
0.0022244110922651434,
2.9966406264326384,
0.5778342527460004
],
... | [
[
5.20261881,
0,
3.1856852364251557e-16
],
[
-2.596993581551376,
4.519281452787131,
3.1916255449285037e-16
],
[
0,
0,
8.486206
]
] | [
40,
40,
40,
40,
26,
26,
26,
26,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.135011 | 0 | 0.074503 | 38 | 38 | [
"Fe",
"Mo",
"Zr"
] |
mp-625394 | mp-625394 | La(HO)3 | # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55984439
_cell_length_b 6.55984439
_cell_length_c 3.86368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000394
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 143.98563839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
La La1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.86271300 0.72375600 0.25000000 1
H H3 1 0.86104300 0.13728700 0.25000000 1
H H4 1 0.27624400 0.13895700 0.25000000 1
H H5 1 0.13728700 0.27624400 0.75000000 1
H H6 1 0.13895700 0.86271300 0.75000000 1
H H7 1 0.72375600 0.86104300 0.75000000 1
O O8 1 0.91736400 0.60980700 0.25000000 1
O O9 1 0.69244300 0.08263600 0.25000000 1
O O10 1 0.39019300 0.30755700 0.25000000 1
O O11 1 0.08263600 0.39019300 0.75000000 1
O O12 1 0.30755700 0.91736400 0.75000000 1
O O13 1 0.60980700 0.69244300 0.75000000 1
| # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55984439
_cell_length_b 6.55984439
_cell_length_c 3.86368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 143.98564408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.25000000 1.0
La La1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.86271300 0.72375600 0.25000000 1.0
H H3 1 0.86104300 0.13728700 0.25000000 1.0
H H4 1 0.27624400 0.13895700 0.25000000 1.0
H H5 1 0.13728700 0.27624400 0.75000000 1.0
H H6 1 0.13895700 0.86271300 0.75000000 1.0
H H7 1 0.72375600 0.86104300 0.75000000 1.0
O O8 1 0.91736400 0.60980700 0.25000000 1.0
O O9 1 0.69244300 0.08263600 0.25000000 1.0
O O10 1 0.39019300 0.30755700 0.25000000 1.0
O O11 1 0.08263600 0.39019300 0.75000000 1.0
O O12 1 0.30755700 0.91736400 0.75000000 1.0
O O13 1 0.60980700 0.69244300 0.75000000 1.0
| [
[
2.8977622500000013,
3.787327774043856,
2.604392854236703e-7
],
[
0.9659207500000003,
1.8936638870219284,
3.2799223252196428
],
[
2.8977622500000004,
0.7799263021727397,
5.1980174683461975
],
[
2.8977622500000004,
0.789413558246718,
1.3563495595053374
]... | [
[
3.863683,
0,
2.3658235094350216e-16
],
[
2.1750066852421476e-15,
5.680991661065783,
-3.279921804341072
],
[
0,
0,
6.55984439
]
] | [
57,
57,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.237467 | 3.7301 | 0 | 176 | 176 | [
"H",
"La",
"O"
] |
mp-1018133 | mp-1018133 | LiHPd | # generated using pymatgen
data_LiHPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80913300
_cell_length_b 2.80913300
_cell_length_c 3.91579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHPd
_chemical_formula_sum 'Li1 H1 Pd1'
_cell_volume 30.90043987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
H H1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiHPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80913300
_cell_length_b 2.80913300
_cell_length_c 3.91579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHPd
_chemical_formula_sum 'Li1 H1 Pd1'
_cell_volume 30.90043987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
H H1 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.4045665,
1.4045665,
1.9578980000000001
],
[
1.4045665,
1.4045665,
1.720097868414601e-16
],
[
0,
0,
0
]
] | [
[
2.809133,
0,
1.720097868414601e-16
],
[
-1.720097868414601e-16,
2.809133,
1.720097868414601e-16
],
[
0,
0,
3.915796
]
] | [
3,
1,
46
] | [
1,
1,
1
] | -0.403236 | 0 | 0 | 123 | 123 | [
"Li",
"H",
"Pd"
] |
mp-1275405 | mp-1275405 | La2CoNiO6 | # generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49236185
_cell_length_b 7.73805994
_cell_length_c 5.62512071
_cell_angle_alpha 89.35638970
_cell_angle_beta 89.20131698
_cell_angle_gamma 91.54894848
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoNiO6
_chemical_formula_sum 'La4 Co2 Ni2 O12'
_cell_volume 238.94220268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50065600 0.25008100 0.00211500 1
La La1 1 0.00181700 0.74855200 0.50120900 1
La La2 1 0.49945700 0.74995600 0.99789200 1
La La3 1 0.99835600 0.25146000 0.49880900 1
Co Co4 1 0.00003200 0.49999300 0.99996100 1
Co Co5 1 0.49990400 0.00003800 0.50001200 1
Ni Ni6 1 0.50003100 0.49998000 0.49983900 1
Ni Ni7 1 0.99974300 0.00002900 0.00017000 1
O O8 1 0.28535500 0.47407300 0.80114900 1
O O9 1 0.78528900 0.96889600 0.28970700 1
O O10 1 0.20764200 0.53161100 0.28942800 1
O O11 1 0.71452300 0.03190500 0.78984300 1
O O12 1 0.99950300 0.74582000 0.93399800 1
O O13 1 0.50541100 0.23761400 0.43831000 1
O O14 1 0.79238200 0.46845000 0.71051600 1
O O15 1 0.28544800 0.96811000 0.21009500 1
O O16 1 0.00050100 0.25419100 0.06605300 1
O O17 1 0.49459800 0.76233000 0.56173100 1
O O18 1 0.71472500 0.52583500 0.19868400 1
O O19 1 0.21462800 0.03107800 0.71047600 1
| # generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42099535
_cell_length_b 5.49236185
_cell_length_c 5.50515979
_cell_angle_alpha 60.85891982
_cell_angle_beta 61.96662462
_cell_angle_gamma 61.31080597
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoNiO6
_chemical_formula_sum 'La2 Co1 Ni1 O6'
_cell_volume 119.47110138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75234550 0.74808000 0.74902150 1.0
La La1 1 0.24765450 0.25192000 0.25097850 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.32394350 0.18616250 0.73308750 1.0
O O5 1 0.75787750 0.32067550 0.17860650 1.0
O O6 1 0.19443700 0.73926000 0.32212900 1.0
O O7 1 0.24212250 0.67932450 0.82139350 1.0
O O8 1 0.80556300 0.26074000 0.67787100 1.0
O O9 1 0.67605650 0.81383750 0.26691250 1.0
| [
[
2.6688017074640045,
5.612299611225283,
1.79775979277896
],
[
-0.030000596505355397,
2.8052977401029877,
5.760553717470794
],
[
2.742027249491192,
0.011855802602968165,
5.728919998090474
],
[
5.4411598563723045,
2.8187958075826476,
1.7659244091215025
],... | [
[
5.490354923920792,
0,
-0.14846380270669296
],
[
-0.08014693810056615,
5.624194783191733,
-0.06318632053619246
],
[
0,
0,
7.738059940000001
]
] | [
57,
57,
57,
57,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.534585 | 0.0572 | 0.040683 | 2 | 2 | [
"Co",
"La",
"Ni",
"O"
] |
mp-1104413 | mp-1104413 | Eu5Pt2 | # generated using pymatgen
data_Eu5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06903415
_cell_length_b 9.06903415
_cell_length_c 7.83223141
_cell_angle_alpha 83.02385279
_cell_angle_beta 83.02385279
_cell_angle_gamma 44.00347529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Pt2
_chemical_formula_sum 'Eu10 Pt4'
_cell_volume 443.65720815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01903000 0.79836800 0.42020400 1
Eu Eu1 1 0.20163200 0.98097000 0.07979600 1
Eu Eu2 1 0.98097000 0.20163200 0.57979600 1
Eu Eu3 1 0.79836800 0.01903000 0.92020400 1
Eu Eu4 1 0.36110100 0.20351800 0.31822000 1
Eu Eu5 1 0.79648200 0.63889900 0.18178000 1
Eu Eu6 1 0.63889900 0.79648200 0.68178000 1
Eu Eu7 1 0.20351800 0.36110100 0.81822000 1
Eu Eu8 1 0.57887600 0.42112400 0.25000000 1
Eu Eu9 1 0.42112400 0.57887600 0.75000000 1
Pt Pt10 1 0.18340200 0.59769200 0.08070800 1
Pt Pt11 1 0.40230800 0.81659800 0.41929200 1
Pt Pt12 1 0.81659800 0.40230800 0.91929200 1
Pt Pt13 1 0.59769200 0.18340200 0.58070800 1
| # generated using pymatgen
data_Eu5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.81711801
_cell_length_b 6.79515000
_cell_length_c 7.83223141
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.52716598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Pt2
_chemical_formula_sum 'Eu20 Pt8'
_cell_volume 887.31441686
_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 0.59130100 0.38966900 0.42020400 1.0
Eu Eu1 1 0.90869900 0.88966900 0.07979600 1.0
Eu Eu2 1 0.90869900 0.11033100 0.57979600 1.0
Eu Eu3 1 0.59130100 0.61033100 0.92020400 1.0
Eu Eu4 1 0.71769050 0.92120850 0.31822000 1.0
Eu Eu5 1 0.78230950 0.42120850 0.18178000 1.0
Eu Eu6 1 0.78230950 0.57879150 0.68178000 1.0
Eu Eu7 1 0.71769050 0.07879150 0.81822000 1.0
Eu Eu8 1 0.00000000 0.42112400 0.25000000 1.0
Eu Eu9 1 0.00000000 0.57887600 0.75000000 1.0
Eu Eu10 1 0.09130100 0.88966900 0.42020400 1.0
Eu Eu11 1 0.40869900 0.38966900 0.07979600 1.0
Eu Eu12 1 0.40869900 0.61033100 0.57979600 1.0
Eu Eu13 1 0.09130100 0.11033100 0.92020400 1.0
Eu Eu14 1 0.21769050 0.42120850 0.31822000 1.0
Eu Eu15 1 0.28230950 0.92120850 0.18178000 1.0
Eu Eu16 1 0.28230950 0.07879150 0.68178000 1.0
Eu Eu17 1 0.21769050 0.57879150 0.81822000 1.0
Eu Eu18 1 0.50000000 0.92112400 0.25000000 1.0
Eu Eu19 1 0.50000000 0.07887600 0.75000000 1.0
Pt Pt20 1 0.60945300 0.20714500 0.08070800 1.0
Pt Pt21 1 0.89054700 0.70714500 0.41929200 1.0
Pt Pt22 1 0.89054700 0.29285500 0.91929200 1.0
Pt Pt23 1 0.60945300 0.79285500 0.58070800 1.0
Pt Pt24 1 0.10945300 0.70714500 0.08070800 1.0
Pt Pt25 1 0.39054700 0.20714500 0.41929200 1.0
Pt Pt26 1 0.39054700 0.79285500 0.91929200 1.0
Pt Pt27 1 0.10945300 0.29285500 0.58070800 1.0
| [
[
1.1088223840410636,
3.2627748058282577,
0.743000875266078
],
[
0.0892228601523471,
0.6195951928250845,
7.288657983509985
],
[
4.807081194122856,
4.501965191478426,
4.829061719705412
],
[
5.826680718011572,
7.145144804481601,
-1.7165953885384955
],
[
... | [
[
6.300276170404847,
0,
-2.54569906811933
],
[
-0.38437259224092774,
7.764739997306684,
-0.9512724869091814
],
[
0,
0,
9.06903415
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.681199 | 0 | 0 | 15 | 15 | [
"Eu",
"Pt"
] |
mp-1216330 | mp-1216330 | VFeSbO6 | # generated using pymatgen
data_VFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63762107
_cell_length_b 4.63751107
_cell_length_c 9.26441700
_cell_angle_alpha 90.00004327
_cell_angle_beta 89.99988256
_cell_angle_gamma 90.01985402
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSbO6
_chemical_formula_sum 'V2 Fe2 Sb2 O12'
_cell_volume 199.24998092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00084900 1
V V1 1 0.50000000 0.49999900 0.50103500 1
Fe Fe2 1 0.50000500 0.50000100 0.16878600 1
Fe Fe3 1 0.00000100 0.00000100 0.66880200 1
Sb Sb4 1 0.50000000 0.50000000 0.83376700 1
Sb Sb5 1 0.00000000 0.00000000 0.33357000 1
O O6 1 0.19152600 0.80847100 0.16346600 1
O O7 1 0.80847200 0.19152800 0.16346700 1
O O8 1 0.30775500 0.30775400 0.66384600 1
O O9 1 0.69224300 0.69224700 0.66384600 1
O O10 1 0.20216400 0.79785100 0.49805900 1
O O11 1 0.79783500 0.20215000 0.49805800 1
O O12 1 0.29773000 0.29773000 0.99790700 1
O O13 1 0.70226900 0.70226900 0.99790700 1
O O14 1 0.19406800 0.80593000 0.83687400 1
O O15 1 0.80593200 0.19406900 0.83687400 1
O O16 1 0.30610400 0.30609700 0.33644300 1
O O17 1 0.69389600 0.69390300 0.33644300 1
| # generated using pymatgen
data_VFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63756607
_cell_length_b 4.63756607
_cell_length_c 9.26441700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSbO6
_chemical_formula_sum 'V2 Fe2 Sb2 O12'
_cell_volume 199.24999294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.00084900 1.0
V V1 1 0.00000000 0.00000000 0.50084900 1.0
Fe Fe2 1 0.00000000 0.00000000 0.16878600 1.0
Fe Fe3 1 0.50000000 0.50000000 0.66878600 1.0
Sb Sb4 1 0.00000000 0.00000000 0.83376700 1.0
Sb Sb5 1 0.50000000 0.50000000 0.33376700 1.0
O O6 1 0.69152700 0.30847300 0.16346600 1.0
O O7 1 0.30847300 0.69152700 0.16346600 1.0
O O8 1 0.80847300 0.80847300 0.66346600 1.0
O O9 1 0.19152700 0.19152700 0.66346600 1.0
O O10 1 0.70215600 0.29784400 0.49805900 1.0
O O11 1 0.29784400 0.70215600 0.49805900 1.0
O O12 1 0.79784400 0.79784400 0.99805900 1.0
O O13 1 0.20215600 0.20215600 0.99805900 1.0
O O14 1 0.69406850 0.30593150 0.83687400 1.0
O O15 1 0.30593150 0.69406850 0.83687400 1.0
O O16 1 0.80593150 0.80593150 0.33687400 1.0
O O17 1 0.19406850 0.19406850 0.33687400 1.0
| [
[
0,
0,
0.007865490033
],
[
2.3195636821232,
2.318810395779848,
4.641803675631862
],
[
2.3195544151361562,
2.318833583883806,
1.563710391839386
],
[
4.637506434094627,
0.000004637620791559696,
6.1960641207067635
],
[
2.3195590446121304,
2.31881... | [
[
4.637511069998678,
0,
0.000003502266760062331
],
[
0.0016070192255825037,
4.637620791559696,
0.000009505799958834642
],
[
0,
0,
9.264417
]
] | [
23,
23,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.058908 | 1.5438 | 0 | 102 | 102 | [
"Fe",
"O",
"Sb",
"V"
] |
mp-1217360 | mp-1217360 | Ti(CrS2)2 | # generated using pymatgen
data_Ti(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52278804
_cell_length_b 6.52278804
_cell_length_c 5.96538460
_cell_angle_alpha 64.47686566
_cell_angle_beta 64.47686566
_cell_angle_gamma 30.24497064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrS2)2
_chemical_formula_sum 'Ti1 Cr2 S4'
_cell_volume 114.40212388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75664100 0.75664100 0.20889500 1
Cr Cr1 1 0.23996600 0.23996600 0.79158400 1
Cr Cr2 1 0.50459500 0.50459500 0.49857100 1
S S3 1 0.13310400 0.13310400 0.53111700 1
S S4 1 0.86753800 0.86753800 0.48059800 1
S S5 1 0.61425800 0.61425800 0.04729900 1
S S6 1 0.38389900 0.38389900 0.94193600 1
| # generated using pymatgen
data_Ti(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59381200
_cell_length_b 3.40337400
_cell_length_c 5.96538460
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.50858012
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrS2)2
_chemical_formula_sum 'Ti2 Cr4 S8'
_cell_volume 228.80424775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25664100 0.50000000 0.79110500 1.0
Ti Ti1 1 0.75664100 0.00000000 0.79110500 1.0
Cr Cr2 1 0.23996600 0.00000000 0.20841600 1.0
Cr Cr3 1 0.00459500 0.50000000 0.50142900 1.0
Cr Cr4 1 0.73996600 0.50000000 0.20841600 1.0
Cr Cr5 1 0.50459500 0.00000000 0.50142900 1.0
S S6 1 0.13310400 0.00000000 0.46888300 1.0
S S7 1 0.36753800 0.50000000 0.51940200 1.0
S S8 1 0.11425800 0.50000000 0.95270100 1.0
S S9 1 0.38389900 0.00000000 0.05806400 1.0
S S10 1 0.63310400 0.50000000 0.46888300 1.0
S S11 1 0.86753800 0.00000000 0.51940200 1.0
S S12 1 0.61425800 0.00000000 0.95270100 1.0
S S13 1 0.88389900 0.50000000 0.05806400 1.0
| [
[
0.6544588315696164,
1.1151293468573327,
2.421753085397906
],
[
1.947259765814165,
4.225656664365902,
0.6828330295814055
],
[
1.281347434434769,
2.661486170525897,
4.741485565053464
],
[
2.479280290227083,
2.8352241715446804,
2.6515165958217994
],
[
... | [
[
3.2855162593402643,
0,
-0.8878837174424471
],
[
-0.6946126991415355,
5.3382289995324586,
-2.570338065830868
],
[
0,
0,
6.52278804
]
] | [
22,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.207558 | 0 | 0 | 8 | 8 | [
"Cr",
"S",
"Ti"
] |
mp-8654 | mp-8654 | PrSiRu | # generated using pymatgen
data_PrSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23497800
_cell_length_b 4.23497800
_cell_length_c 7.08094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiRu
_chemical_formula_sum 'Pr2 Si2 Ru2'
_cell_volume 126.99696852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.67991300 1
Pr Pr1 1 0.00000000 0.50000000 0.32008700 1
Si Si2 1 0.50000000 0.00000000 0.16986600 1
Si Si3 1 0.00000000 0.50000000 0.83013400 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PrSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23497800
_cell_length_b 4.23497800
_cell_length_c 7.08094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiRu
_chemical_formula_sum 'Pr2 Si2 Ru2'
_cell_volume 126.99696852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.67991300 1.0
Pr Pr1 1 0.00000000 0.50000000 0.32008700 1.0
Si Si2 1 0.50000000 0.00000000 0.16986600 1.0
Si Si3 1 0.00000000 0.50000000 0.83013400 1.0
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.117489,
0,
4.814424518046001
],
[
-1.296588063039865e-16,
2.117489,
2.266517481954
],
[
2.117489,
0,
1.2028112937720001
],
[
-1.296588063039865e-16,
2.117489,
5.878130706228001
],
[
0,
0,
0
],
[
2.117489,
2.117489,
2.593... | [
[
4.234978,
0,
2.59317612607973e-16
],
[
-2.59317612607973e-16,
4.234978,
2.59317612607973e-16
],
[
0,
0,
7.080942
]
] | [
59,
59,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.769046 | 0 | 0 | 129 | 129 | [
"Pr",
"Si",
"Ru"
] |
mp-1102316 | mp-1102316 | TmOs2 | # generated using pymatgen
data_TmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30898873
_cell_length_b 5.30898873
_cell_length_c 8.71476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98976521
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmOs2
_chemical_formula_sum 'Tm4 Os8'
_cell_volume 212.74278913
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66668200 0.33331800 0.56462500 1
Tm Tm1 1 0.33331800 0.66668200 0.43537500 1
Tm Tm2 1 0.33331800 0.66668200 0.06462500 1
Tm Tm3 1 0.66668200 0.33331800 0.93537500 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.17296000 0.34585700 0.75000000 1
Os Os7 1 0.17288700 0.82711300 0.75000000 1
Os Os8 1 0.65414300 0.82704000 0.75000000 1
Os Os9 1 0.82704000 0.65414300 0.25000000 1
Os Os10 1 0.82711300 0.17288700 0.25000000 1
Os Os11 1 0.34585700 0.17296000 0.25000000 1
| # generated using pymatgen
data_TmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30898873
_cell_length_b 5.30898873
_cell_length_c 8.71476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmOs2
_chemical_formula_sum 'Tm4 Os8'
_cell_volume 212.72085434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666667 0.33333333 0.56462500 1.0
Tm Tm1 1 0.33333333 0.66666667 0.43537500 1.0
Tm Tm2 1 0.33333333 0.66666667 0.06462500 1.0
Tm Tm3 1 0.66666667 0.33333333 0.93537500 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.17292850 0.34585700 0.75000000 1.0
Os Os7 1 0.17292850 0.82707150 0.75000000 1.0
Os Os8 1 0.65414300 0.82707150 0.75000000 1.0
Os Os9 1 0.82707150 0.65414300 0.25000000 1.0
Os Os10 1 0.82707150 0.17292850 0.25000000 1.0
Os Os11 1 0.34585700 0.17292850 0.25000000 1.0
| [
[
0.0005475576763571189,
3.0654621397582886,
3.794192118
],
[
2.6547681438381785,
1.5327310698791443,
4.920575882
],
[
2.6547681438381785,
1.5327310698791443,
8.151576118
],
[
0.0005475576763571189,
3.0654621397582886,
0.5631918820000007
],
[
0,
... | [
[
5.30898873,
0,
3.250818027451936e-16
],
[
-2.6536730284854646,
4.598193209637433,
3.250818027451936e-16
],
[
0,
0,
8.714768
]
] | [
69,
69,
69,
69,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.366363 | 0 | 0 | 194 | 194 | [
"Os",
"Tm"
] |
mp-18787 | mp-18787 | Ba2Mn3(SbO)2 | # generated using pymatgen
data_Ba2Mn3(SbO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27214235
_cell_length_b 11.10398482
_cell_length_c 6.27050737
_cell_angle_alpha 89.99992753
_cell_angle_beta 89.99998486
_cell_angle_gamma 73.60327064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(SbO)2
_chemical_formula_sum 'Ba4 Mn6 Sb4 O4'
_cell_volume 418.95320291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41825200 0.16351000 0.00000400 1
Ba Ba1 1 0.91825200 0.16351000 0.49999700 1
Ba Ba2 1 0.08174800 0.83649000 0.49999700 1
Ba Ba3 1 0.58174800 0.83649000 0.00000400 1
Mn Mn4 1 0.50000100 0.99999900 0.49999700 1
Mn Mn5 1 0.00000000 0.50000100 0.24998400 1
Mn Mn6 1 0.50000000 0.50000100 0.75003700 1
Mn Mn7 1 0.00000000 0.00000000 0.00000100 1
Mn Mn8 1 0.49999900 0.50000000 0.25001400 1
Mn Mn9 1 0.00000200 0.50000000 0.74996500 1
Sb Sb10 1 0.33228800 0.33548400 0.50000100 1
Sb Sb11 1 0.83228700 0.33548600 0.99999900 1
Sb Sb12 1 0.16771400 0.66451200 0.99999900 1
Sb Sb13 1 0.66771200 0.66451500 0.50000200 1
O O14 1 0.25000300 0.00000100 0.25000400 1
O O15 1 0.74999600 0.00000000 0.74999600 1
O O16 1 0.74999600 0.00000100 0.25000400 1
O O17 1 0.25000300 0.00000100 0.74999700 1
| # generated using pymatgen
data_Ba2Mn3(SbO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43449637
_cell_length_b 4.43449637
_cell_length_c 21.30477374
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(SbO)2
_chemical_formula_sum 'Ba4 Mn6 Sb4 O4'
_cell_volume 418.95322169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41825150 1.0
Ba Ba1 1 0.50000000 0.50000000 0.08174850 1.0
Ba Ba2 1 0.50000000 0.50000000 0.91825150 1.0
Ba Ba3 1 0.00000000 0.00000000 0.58174850 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.75000000 1.0
Sb Sb10 1 0.50000000 0.50000000 0.33226400 1.0
Sb Sb11 1 0.00000000 0.00000000 0.16773600 1.0
Sb Sb12 1 0.00000000 0.00000000 0.83226400 1.0
Sb Sb13 1 0.50000000 0.50000000 0.66773600 1.0
O O14 1 0.50000000 0.00000000 0.50000000 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
6.270481949339184,
3.5004096452995532,
0.785595163098747
],
[
3.1352724489353827,
0.4918822027474921,
1.670870297307052
],
[
3.1352719620196203,
5.525172682356631,
7.662564254117716
],
[
6.270482044507623,
2.5166452398045696,
8.547831457247831
],
[
... | [
[
6.270507369994984,
0,
-0.000007931189226953189
],
[
-5.820842010974024e-7,
6.017054885104123,
-1.7705423373384201
],
[
0,
0,
11.103984820000003
]
] | [
56,
56,
56,
56,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.375204 | 0 | 0.016116 | 139 | 139 | [
"Ba",
"Mn",
"O",
"Sb"
] |
mp-754364 | mp-754364 | Y2CuO4 | # generated using pymatgen
data_Y2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49422028
_cell_length_b 6.49422028
_cell_length_c 6.49422028
_cell_angle_alpha 145.19775843
_cell_angle_beta 145.19775843
_cell_angle_gamma 50.03991717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuO4
_chemical_formula_sum 'Y2 Cu1 O4'
_cell_volume 88.78942793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34810800 0.34810800 0.00000000 1
Y Y1 1 0.65189200 0.65189200 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
O O5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Y2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88431600
_cell_length_b 3.88431600
_cell_length_c 11.76961200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuO4
_chemical_formula_sum 'Y4 Cu2 O8'
_cell_volume 177.57885586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65189200 1.0
Y Y1 1 0.50000000 0.50000000 0.84810800 1.0
Y Y2 1 0.50000000 0.50000000 0.15189200 1.0
Y Y3 1 0.00000000 0.00000000 0.34810800 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.75000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.00000000 0.50000000 0.25000000 1.0
O O12 1 0.50000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
1.1635464427913704,
1.2840401037823517,
3.7126267101182857
],
[
2.1789404945710875,
2.404585563488587,
0.45831069117109996
],
[
0,
0,
0
],
[
1.4892128105835278,
3.6886256672709394,
4.751758120886022
],
[
2.6888958611195446,
0.9221564168177346... | [
[
3.7065482535578598,
0,
-1.1616414391932732
],
[
-0.364061316195402,
3.6886256672709394,
-1.1616414395173427
],
[
0,
0,
6.494220280000001
]
] | [
39,
39,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.054598 | 0 | 0.051143 | 139 | 139 | [
"Y",
"Cu",
"O"
] |
mp-8717 | mp-8717 | Rb2MnSe2 | # generated using pymatgen
data_Rb2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55043202
_cell_length_b 8.55043202
_cell_length_c 8.55043202
_cell_angle_alpha 133.84243693
_cell_angle_beta 128.89741900
_cell_angle_gamma 71.30044913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnSe2
_chemical_formula_sum 'Rb4 Mn2 Se4'
_cell_volume 343.53924876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81367500 0.64627500 0.16740000 1
Rb Rb1 1 0.18632500 0.35372500 0.83260000 1
Rb Rb2 1 0.52112500 0.85372500 0.66740000 1
Rb Rb3 1 0.47887500 0.14627500 0.33260000 1
Mn Mn4 1 0.00000000 0.75000000 0.75000000 1
Mn Mn5 1 0.00000000 0.25000000 0.25000000 1
Se Se6 1 0.28639200 0.60088500 0.68550700 1
Se Se7 1 0.08462200 0.89911500 0.18550700 1
Se Se8 1 0.91537800 0.10088500 0.81449300 1
Se Se9 1 0.71360800 0.39911500 0.31449300 1
| # generated using pymatgen
data_Rb2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70347800
_cell_length_b 7.37592600
_cell_length_c 13.89599400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnSe2
_chemical_formula_sum 'Rb8 Mn4 Se8'
_cell_volume 687.07849767
_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 0.50000000 0.16740000 0.64627500 1.0
Rb Rb1 1 0.00000000 0.33260000 0.85372500 1.0
Rb Rb2 1 0.50000000 0.66740000 0.85372500 1.0
Rb Rb3 1 0.00000000 0.83260000 0.64627500 1.0
Rb Rb4 1 0.00000000 0.66740000 0.14627500 1.0
Rb Rb5 1 0.50000000 0.83260000 0.35372500 1.0
Rb Rb6 1 0.00000000 0.16740000 0.35372500 1.0
Rb Rb7 1 0.50000000 0.33260000 0.14627500 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.68550700 0.60088500 1.0
Se Se13 1 0.50000000 0.18550700 0.89911500 1.0
Se Se14 1 0.00000000 0.31449300 0.60088500 1.0
Se Se15 1 0.00000000 0.81449300 0.89911500 1.0
Se Se16 1 0.00000000 0.18550700 0.10088500 1.0
Se Se17 1 0.00000000 0.68550700 0.39911500 1.0
Se Se18 1 0.50000000 0.81449300 0.10088500 1.0
Se Se19 1 0.50000000 0.31449300 0.39911500 1.0
| [
[
1.9288354539197445,
1.2139117728652944,
4.526736001738551
],
[
2.882561562792975,
5.301111830329632,
-1.7854199079576438
],
[
0.252921285625159,
3.1198819279799705,
0.5935746829200059
],
[
4.558475731087561,
3.3951416752149557,
2.1477414108609034
],
... | [
[
6.166976731067783,
0,
-2.6277395809896955
],
[
-1.3555797143550643,
6.515023603194926,
-3.1813763452293946
],
[
0,
0,
8.550432019999999
]
] | [
37,
37,
37,
37,
25,
25,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.114751 | 0 | 0 | 72 | 72 | [
"Mn",
"Rb",
"Se"
] |
mp-862375 | mp-862375 | Sc2TcHg | # generated using pymatgen
data_Sc2TcHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76303309
_cell_length_b 4.76303309
_cell_length_c 4.76303309
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcHg
_chemical_formula_sum 'Sc2 Tc1 Hg1'
_cell_volume 76.40746644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2TcHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73594599
_cell_length_b 6.73594599
_cell_length_c 6.73594599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcHg
_chemical_formula_sum 'Sc8 Tc4 Hg4'
_cell_volume 305.62986495
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 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
| [
[
4.1249076550058925,
2.9167501746229676,
7.144549635
],
[
1.3749692183352975,
0.9722500582076554,
2.3815165449999998
],
[
0,
0,
0
],
[
2.749938436670594,
1.9445001164153117,
4.763033089999999
]
] | [
[
4.124907655005893,
0,
2.3815165449999998
],
[
1.374969218335297,
3.8890002328306235,
2.3815165449999998
],
[
0,
0,
4.76303309
]
] | [
21,
21,
43,
80
] | [
1,
1,
1
] | -0.270225 | 0 | 0.06126 | 225 | 225 | [
"Sc",
"Tc",
"Hg"
] |
mp-1224716 | mp-1224716 | Fe2CoSe4 | # generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31369816
_cell_length_b 6.31369816
_cell_length_c 6.18427177
_cell_angle_alpha 62.08249247
_cell_angle_beta 62.08249247
_cell_angle_gamma 32.61951754
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe2 Co1 Se4'
_cell_volume 116.00449280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.49955800 0.49955800 0.50326500 1
Fe Fe1 1 0.75885900 0.75885900 0.21829700 1
Co Co2 1 0.23961500 0.23961500 0.78301300 1
Se Se3 1 0.62096000 0.62096000 0.04481900 1
Se Se4 1 0.37840600 0.37840600 0.95399500 1
Se Se5 1 0.13745300 0.13745300 0.52493000 1
Se Se6 1 0.86515000 0.86515000 0.47168100 1
| # generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.11923800
_cell_length_b 3.54615400
_cell_length_c 6.18427177
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.19814567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe4 Co2 Se8'
_cell_volume 232.00898561
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.49955800 0.00000000 0.49673500 1.0
Fe Fe1 1 0.25885900 0.50000000 0.78170300 1.0
Fe Fe2 1 0.99955800 0.50000000 0.49673500 1.0
Fe Fe3 1 0.75885900 0.00000000 0.78170300 1.0
Co Co4 1 0.23961500 0.00000000 0.21698700 1.0
Co Co5 1 0.73961500 0.50000000 0.21698700 1.0
Se Se6 1 0.12096000 0.50000000 0.95518100 1.0
Se Se7 1 0.37840600 0.00000000 0.04600500 1.0
Se Se8 1 0.13745300 0.00000000 0.47507000 1.0
Se Se9 1 0.36515000 0.50000000 0.52831900 1.0
Se Se10 1 0.62096000 0.00000000 0.95518100 1.0
Se Se11 1 0.87840600 0.50000000 0.04600500 1.0
Se Se12 1 0.63745300 0.50000000 0.47507000 1.0
Se Se13 1 0.86515000 0.00000000 0.52831900 1.0
| [
[
1.2768462559462128,
2.7168685544090363,
-1.9499836504912669
],
[
0.6357627082281304,
1.1784730804284616,
2.172765077690393
],
[
1.9245373656893896,
4.227083936680443,
0.26354760286362033
],
[
1.2520707867992045,
0.24195469929372926,
4.27904255022373
],... | [
[
3.403447805743444,
0,
-0.9958670711849827
],
[
-0.8472315198864371,
5.398485001756604,
-2.895475049579747
],
[
0,
0,
6.31369816
]
] | [
26,
26,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.506116 | 0 | 0.078421 | 8 | 8 | [
"Co",
"Fe",
"Se"
] |
mp-1185992 | mp-1185992 | MnCuPt2 | # generated using pymatgen
data_MnCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26969318
_cell_length_b 4.26969318
_cell_length_c 4.26969318
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPt2
_chemical_formula_sum 'Mn1 Cu1 Pt2'
_cell_volume 55.03956653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MnCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03825800
_cell_length_b 6.03825800
_cell_length_c 6.03825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPt2
_chemical_formula_sum 'Mn4 Cu4 Pt8'
_cell_volume 220.15826639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.465108506830109,
1.7430949415402153,
4.269693179999999
],
[
3.6976627602451635,
2.6146424123103227,
6.4045397699999995
],
[
1.2325542534150529,
0.871547470770108,
2.134846589999999
]
] | [
[
3.697662760245164,
0,
2.1348465899999995
],
[
1.232554253415054,
3.4861898830804305,
2.1348465899999995
],
[
0,
0,
4.26969318
]
] | [
25,
29,
78,
78
] | [
1,
1,
1
] | -0.260655 | 0 | 0.019042 | 225 | 225 | [
"Cu",
"Mn",
"Pt"
] |
mp-1112789 | mp-1112789 | Cs2KBiBr6 | # generated using pymatgen
data_Cs2KBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54400094
_cell_length_b 8.54400094
_cell_length_c 8.54400094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KBiBr6
_chemical_formula_sum 'Cs2 K1 Bi1 Br6'
_cell_volume 441.03074293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76251800 0.23748200 0.23748200 1
Br Br5 1 0.23748200 0.23748200 0.76251800 1
Br Br6 1 0.23748200 0.76251800 0.76251800 1
Br Br7 1 0.23748200 0.76251800 0.23748200 1
Br Br8 1 0.76251800 0.23748200 0.76251800 1
Br Br9 1 0.76251800 0.76251800 0.23748200 1
| # generated using pymatgen
data_Cs2KBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08304201
_cell_length_b 12.08304201
_cell_length_c 12.08304201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KBiBr6
_chemical_formula_sum 'Cs8 K4 Bi4 Br24'
_cell_volume 1764.12297446
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23748200 0.00000000 1.0
Br Br17 1 0.73748200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76251800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73748200 1.0
Br Br20 1 0.00000000 0.50000000 0.26251800 1.0
Br Br21 1 0.76251800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73748200 0.50000000 1.0
Br Br23 1 0.73748200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26251800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23748200 1.0
Br Br26 1 0.00000000 0.00000000 0.76251800 1.0
Br Br27 1 0.76251800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23748200 0.50000000 1.0
Br Br29 1 0.23748200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76251800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23748200 1.0
Br Br32 1 0.50000000 0.50000000 0.76251800 1.0
Br Br33 1 0.26251800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73748200 0.00000000 1.0
Br Br35 1 0.23748200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26251800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73748200 1.0
Br Br38 1 0.50000000 0.00000000 0.26251800 1.0
Br Br39 1 0.26251800 0.50000000 0.00000000 1.0
| [
[
2.466440621332708,
1.7440368887383193,
4.27200047
],
[
7.399321863998123,
5.232110666214958,
12.816001410000002
],
[
4.932881242665414,
3.48807377747664,
8.54400094
],
[
0,
0,
0
],
[
3.637911124603374,
5.319438081307863,
6.30104690123308
... | [
[
7.399321863998123,
0,
4.272000470000001
],
[
2.466440621332708,
6.976147554953277,
4.272000470000001
],
[
0,
0,
8.54400094
]
] | [
55,
55,
19,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.720742 | 3.5292 | 0.014955 | 225 | 225 | [
"Bi",
"Br",
"Cs",
"K"
] |
mp-1178506 | mp-1178506 | BaSrI4 | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80709100
_cell_length_b 5.80709100
_cell_length_c 8.25102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba1 Sr1 I4'
_cell_volume 278.24369006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.00000000 0.50000000 0.25794500 1
I I3 1 0.50000000 0.00000000 0.25794500 1
I I4 1 0.00000000 0.50000000 0.74205500 1
I I5 1 0.50000000 0.00000000 0.74205500 1
| # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80709100
_cell_length_b 5.80709100
_cell_length_c 8.25102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba1 Sr1 I4'
_cell_volume 278.24369006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
I I2 1 0.00000000 0.50000000 0.25794500 1.0
I I3 1 0.50000000 0.00000000 0.25794500 1.0
I I4 1 0.00000000 0.50000000 0.74205500 1.0
I I5 1 0.50000000 0.00000000 0.74205500 1.0
| [
[
2.9035455,
2.9035455,
3.555817702753701e-16
],
[
0,
0,
4.125514
],
[
-1.7779088513768506e-16,
2.9035455,
2.12831141746
],
[
2.9035455,
0,
2.12831141746
],
[
-1.7779088513768506e-16,
2.9035455,
6.12271658254
],
[
2.9035455,
0,
... | [
[
5.807091,
0,
3.555817702753701e-16
],
[
-3.555817702753701e-16,
5.807091,
3.555817702753701e-16
],
[
0,
0,
8.251028
]
] | [
56,
38,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.983457 | 3.2016 | 0.022984 | 123 | 123 | [
"Ba",
"I",
"Sr"
] |
mp-571223 | mp-571223 | Tb3(CuSn)4 | # generated using pymatgen
data_Tb3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45984065
_cell_length_b 8.45984065
_cell_length_c 8.45984065
_cell_angle_alpha 149.30091371
_cell_angle_beta 131.39258221
_cell_angle_gamma 58.59560123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSn)4
_chemical_formula_sum 'Tb3 Cu4 Sn4'
_cell_volume 230.10155229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36850000 0.86850000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.63150000 0.13150000 0.50000000 1
Cu Cu3 1 0.98227000 0.67034600 0.31192400 1
Cu Cu4 1 0.64157900 0.32965400 0.31192400 1
Cu Cu5 1 0.35842100 0.67034600 0.68807600 1
Cu Cu6 1 0.01773000 0.32965400 0.68807600 1
Sn Sn7 1 0.70292300 0.50000000 0.20292300 1
Sn Sn8 1 0.29707700 0.50000000 0.79707700 1
Sn Sn9 1 0.78384300 0.78384300 0.00000000 1
Sn Sn10 1 0.21615700 0.21615700 0.00000000 1
| # generated using pymatgen
data_Tb3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47875800
_cell_length_b 6.96369000
_cell_length_c 14.75545200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSn)4
_chemical_formula_sum 'Tb6 Cu8 Sn8'
_cell_volume 460.20310439
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.13150000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.36850000 1.0
Tb Tb3 1 0.50000000 0.00000000 0.63150000 1.0
Tb Tb4 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.86850000 1.0
Cu Cu6 1 0.00000000 0.31192400 0.32965400 1.0
Cu Cu7 1 0.50000000 0.81192400 0.17034600 1.0
Cu Cu8 1 0.00000000 0.68807600 0.32965400 1.0
Cu Cu9 1 0.50000000 0.18807600 0.17034600 1.0
Cu Cu10 1 0.50000000 0.81192400 0.82965400 1.0
Cu Cu11 1 0.00000000 0.31192400 0.67034600 1.0
Cu Cu12 1 0.50000000 0.18807600 0.82965400 1.0
Cu Cu13 1 0.00000000 0.68807600 0.67034600 1.0
Sn Sn14 1 0.50000000 0.70292300 0.00000000 1.0
Sn Sn15 1 0.50000000 0.29707700 0.00000000 1.0
Sn Sn16 1 0.00000000 0.00000000 0.21615700 1.0
Sn Sn17 1 0.50000000 0.50000000 0.28384300 1.0
Sn Sn18 1 0.00000000 0.20292300 0.50000000 1.0
Sn Sn19 1 0.00000000 0.79707700 0.50000000 1.0
Sn Sn20 1 0.50000000 0.50000000 0.71615700 1.0
Sn Sn21 1 0.00000000 0.00000000 0.78384300 1.0
| [
[
0.07112655857290942,
3.9769299939924627,
0.2591144027199538
],
[
0,
0,
0
],
[
3.461136975420433,
2.320663028956806,
4.149098417359632
],
[
1.4098254553842895,
0.11165632429689065,
5.13600108560567
],
[
2.613235851044015,
2.257189588878499,
... | [
[
4.318995726287772,
0,
-1.1855585727293918
],
[
-0.7867321922944303,
6.297593022949267,
-2.866069257191023
],
[
0,
0,
8.45984065
]
] | [
65,
65,
65,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.518076 | 0 | 0 | 71 | 71 | [
"Cu",
"Sn",
"Tb"
] |
mp-849465 | mp-849465 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97088165
_cell_length_b 10.97088165
_cell_length_c 3.29100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.40897914
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 241.63314940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00105900 0.99894100 0.00000000 1
Mn Mn1 1 0.17106500 0.82893500 0.50000000 1
Mn Mn2 1 0.49355100 0.50644900 0.50000000 1
Mn Mn3 1 0.34323300 0.65676700 0.00000000 1
Mn Mn4 1 0.66245700 0.33754300 0.00000000 1
Mn Mn5 1 0.83188000 0.16812000 0.50000000 1
O O6 1 0.40057100 0.59942900 0.50000000 1
F F7 1 0.06729400 0.93270600 0.50000000 1
F F8 1 0.69423900 0.69391800 0.00000000 1
F F9 1 0.97112100 0.63706100 0.00000000 1
F F10 1 0.30608200 0.30576100 0.00000000 1
F F11 1 0.63736500 0.97507300 0.00000000 1
F F12 1 0.27447900 0.72552100 0.50000000 1
F F13 1 0.59415800 0.40584200 0.50000000 1
F F14 1 0.72775500 0.27224500 0.50000000 1
F F15 1 0.02492700 0.36263500 0.00000000 1
F F16 1 0.36293900 0.02887900 0.00000000 1
F F17 1 0.93543500 0.06456500 0.50000000 1
| # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06945000
_cell_length_b 20.77170800
_cell_length_c 3.29100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 483.26629898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.49894100 0.00000000 1.0
Mn Mn1 1 0.50000000 0.32893500 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00644900 0.50000000 1.0
Mn Mn3 1 0.50000000 0.15676700 0.00000000 1.0
Mn Mn4 1 0.00000000 0.33754300 0.00000000 1.0
Mn Mn5 1 0.00000000 0.16812000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.99894100 0.00000000 1.0
Mn Mn7 1 0.00000000 0.82893500 0.50000000 1.0
Mn Mn8 1 0.00000000 0.50644900 0.50000000 1.0
Mn Mn9 1 0.00000000 0.65676700 0.00000000 1.0
Mn Mn10 1 0.50000000 0.83754300 0.00000000 1.0
Mn Mn11 1 0.50000000 0.66812000 0.50000000 1.0
O O12 1 0.50000000 0.09942900 0.50000000 1.0
O O13 1 0.00000000 0.59942900 0.50000000 1.0
F F14 1 0.50000000 0.43270600 0.50000000 1.0
F F15 1 0.80592150 0.49983950 0.00000000 1.0
F F16 1 0.69590900 0.33297000 0.00000000 1.0
F F17 1 0.19407850 0.49983950 0.00000000 1.0
F F18 1 0.19378100 0.16885400 0.00000000 1.0
F F19 1 0.50000000 0.22552100 0.50000000 1.0
F F20 1 0.00000000 0.40584200 0.50000000 1.0
F F21 1 0.00000000 0.27224500 0.50000000 1.0
F F22 1 0.80621900 0.16885400 0.00000000 1.0
F F23 1 0.30409100 0.33297000 0.00000000 1.0
F F24 1 0.00000000 0.06456500 0.50000000 1.0
F F25 1 0.00000000 0.93270600 0.50000000 1.0
F F26 1 0.30592150 0.99983950 0.00000000 1.0
F F27 1 0.19590900 0.83297000 0.00000000 1.0
F F28 1 0.69407850 0.99983950 0.00000000 1.0
F F29 1 0.69378100 0.66885400 0.00000000 1.0
F F30 1 0.00000000 0.72552100 0.50000000 1.0
F F31 1 0.50000000 0.90584200 0.50000000 1.0
F F32 1 0.50000000 0.77224500 0.50000000 1.0
F F33 1 0.30621900 0.66885400 0.00000000 1.0
F F34 1 0.80409100 0.83297000 0.00000000 1.0
F F35 1 0.50000000 0.56456500 0.50000000 1.0
| [
[
1.075091226492022e-15,
6.685380786771475,
8.672340605162157
],
[
1.6455030000000008,
5.5476210531777275,
5.3293347192178455
],
[
1.6455030000000004,
3.3893937820948645,
-1.012044974055555
],
[
3.2910060000000008,
4.395392203529079,
1.94381516478294
],
... | [
[
3.291006,
0,
2.015159981937367e-16
],
[
1.0762309550734447e-15,
6.692468110500495,
-2.2777168196151147
],
[
0,
0,
10.97088165
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.841438 | 0.0797 | 0.030012 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-867134 | mp-867134 | SmCl2 | # generated using pymatgen
data_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06326200
_cell_length_b 7.06326200
_cell_length_c 3.55294200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCl2
_chemical_formula_sum 'Sm2 Cl4'
_cell_volume 177.25510420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.28065400 0.28065400 0.00000000 1
Cl Cl3 1 0.71934600 0.71934600 0.00000000 1
Cl Cl4 1 0.21934600 0.78065400 0.50000000 1
Cl Cl5 1 0.78065400 0.21934600 0.50000000 1
| # generated using pymatgen
data_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06326200
_cell_length_b 7.06326200
_cell_length_c 3.55294200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCl2
_chemical_formula_sum 'Sm2 Cl4'
_cell_volume 177.25510420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.28065400 0.28065400 0.00000000 1.0
Cl Cl3 1 0.71934600 0.71934600 0.00000000 1.0
Cl Cl4 1 0.78065400 0.21934600 0.50000000 1.0
Cl Cl5 1 0.21934600 0.78065400 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.7764709999999997,
3.531631,
3.5316310000000004
],
[
3.552942,
1.9823327333479996,
1.9823327333480005
],
[
3.5529419999999994,
5.080929266652,
5.080929266652001
],
[
1.776471,
1.549298266652,
5.513963733348
],
[
1.77... | [
[
3.552942,
0,
2.1755495239280975e-16
],
[
-4.325000599919566e-16,
7.063262,
4.325000599919566e-16
],
[
0,
0,
7.063262
]
] | [
62,
62,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.335131 | 0 | 0.029553 | 136 | 136 | [
"Sm",
"Cl"
] |
mp-8203 | mp-8203 | Zr(PS3)2 | # generated using pymatgen
data_Zr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91042000
_cell_length_b 6.91042000
_cell_length_c 9.53067300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(PS3)2
_chemical_formula_sum 'Zr2 P4 S12'
_cell_volume 455.12684899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Zr Zr1 1 0.00000000 0.00000000 0.25000000 1
P P2 1 0.65699100 0.05493400 0.00000000 1
P P3 1 0.34300900 0.94506600 0.00000000 1
P P4 1 0.05493400 0.34300900 0.50000000 1
P P5 1 0.94506600 0.65699100 0.50000000 1
S S6 1 0.20326700 0.30567200 0.68088100 1
S S7 1 0.69432800 0.20326700 0.18088100 1
S S8 1 0.15846500 0.17688600 0.00000000 1
S S9 1 0.82311400 0.15846500 0.50000000 1
S S10 1 0.17688600 0.84153500 0.50000000 1
S S11 1 0.84153500 0.82311400 0.00000000 1
S S12 1 0.20326700 0.30567200 0.31911900 1
S S13 1 0.69432800 0.20326700 0.81911900 1
S S14 1 0.30567200 0.79673300 0.81911900 1
S S15 1 0.79673300 0.69432800 0.31911900 1
S S16 1 0.79673300 0.69432800 0.68088100 1
S S17 1 0.30567200 0.79673300 0.18088100 1
| # generated using pymatgen
data_Zr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91042000
_cell_length_b 6.91042000
_cell_length_c 9.53067300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(PS3)2
_chemical_formula_sum 'Zr2 P4 S12'
_cell_volume 455.12684899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.25000000 1.0
P P2 1 0.65699100 0.05493400 0.00000000 1.0
P P3 1 0.34300900 0.94506600 0.00000000 1.0
P P4 1 0.05493400 0.34300900 0.50000000 1.0
P P5 1 0.94506600 0.65699100 0.50000000 1.0
S S6 1 0.20326700 0.30567200 0.68088100 1.0
S S7 1 0.69432800 0.20326700 0.18088100 1.0
S S8 1 0.15846500 0.17688600 0.00000000 1.0
S S9 1 0.82311400 0.15846500 0.50000000 1.0
S S10 1 0.17688600 0.84153500 0.50000000 1.0
S S11 1 0.84153500 0.82311400 0.00000000 1.0
S S12 1 0.20326700 0.30567200 0.31911900 1.0
S S13 1 0.69432800 0.20326700 0.81911900 1.0
S S14 1 0.30567200 0.79673300 0.81911900 1.0
S S15 1 0.79673300 0.69432800 0.31911900 1.0
S S16 1 0.79673300 0.69432800 0.68088100 1.0
S S17 1 0.30567200 0.79673300 0.18088100 1.0
| [
[
0,
0,
7.14800475
],
[
0,
0,
2.38266825
],
[
4.54008374622,
0.37961701228,
3.0124478933299155e-16
],
[
2.3703362537799997,
6.53080298772,
5.450375840433938e-16
],
[
0.37961701227999983,
2.37033625378,
4.7653365
],
[
6.53080298772,
... | [
[
6.91042,
0,
4.2314118668819265e-16
],
[
-4.2314118668819265e-16,
6.91042,
4.2314118668819265e-16
],
[
0,
0,
9.530673
]
] | [
40,
40,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.995433 | 1.5351 | 0 | 84 | 84 | [
"P",
"S",
"Zr"
] |
mp-977561 | mp-977561 | LiTaIr2 | # generated using pymatgen
data_LiTaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36059883
_cell_length_b 4.36059883
_cell_length_c 4.36059883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaIr2
_chemical_formula_sum 'Li1 Ta1 Ir2'
_cell_volume 58.63047367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 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_LiTaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16681801
_cell_length_b 6.16681801
_cell_length_c 6.16681801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaIr2
_chemical_formula_sum 'Li4 Ta4 Ir8'
_cell_volume 234.52189529
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
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
| [
[
2.517592908328467,
1.7802070177462204,
4.360598829999999
],
[
0,
0,
0
],
[
3.7763893624927003,
2.6703105266193314,
6.540898244999998
],
[
1.258796454164233,
0.8901035088731092,
2.1802994149999995
]
] | [
[
3.7763893624927007,
0,
2.1802994149999995
],
[
1.258796454164233,
3.560414035492443,
2.1802994149999995
],
[
0,
0,
4.36059883
]
] | [
3,
73,
77,
77
] | [
1,
1,
1
] | -0.61065 | 0 | 0 | 225 | 225 | [
"Li",
"Ta",
"Ir"
] |
mp-776754 | mp-776754 | Li2Fe3F8 | # generated using pymatgen
data_Li2Fe3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34810700
_cell_length_b 5.69076153
_cell_length_c 5.92736129
_cell_angle_alpha 106.62528809
_cell_angle_beta 89.84855757
_cell_angle_gamma 117.33187369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3F8
_chemical_formula_sum 'Li2 Fe3 F8'
_cell_volume 151.79344624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44709800 0.91033300 0.24372500 1
Li Li1 1 0.55290200 0.08966700 0.75627500 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.23510500 0.46983200 0.63989500 1
Fe Fe4 1 0.76489500 0.53016800 0.36010500 1
F F5 1 0.21820700 0.76599100 0.93851600 1
F F6 1 0.21516700 0.72895900 0.45713100 1
F F7 1 0.31453100 0.23591500 0.31696900 1
F F8 1 0.28176200 0.23426900 0.81482300 1
F F9 1 0.71823800 0.76573100 0.18517700 1
F F10 1 0.68546900 0.76408500 0.68303100 1
F F11 1 0.78483300 0.27104100 0.54286900 1
F F12 1 0.78179300 0.23400900 0.06148400 1
| # generated using pymatgen
data_Li2Fe3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34810700
_cell_length_b 5.69076153
_cell_length_c 5.92736129
_cell_angle_alpha 106.62528809
_cell_angle_beta 89.84855757
_cell_angle_gamma 117.33187369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3F8
_chemical_formula_sum 'Li2 Fe3 F8'
_cell_volume 151.79344623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44709800 0.91033300 0.24372500 1.0
Li Li1 1 0.55290200 0.08966700 0.75627500 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.23510500 0.46983200 0.63989500 1.0
Fe Fe4 1 0.76489500 0.53016800 0.36010500 1.0
F F5 1 0.21820700 0.76599100 0.93851600 1.0
F F6 1 0.21516700 0.72895900 0.45713100 1.0
F F7 1 0.31453100 0.23591500 0.31696900 1.0
F F8 1 0.28176200 0.23426900 0.81482300 1.0
F F9 1 0.71823800 0.76573100 0.18517700 1.0
F F10 1 0.68546900 0.76408500 0.68303100 1.0
F F11 1 0.78483300 0.27104100 0.54286900 1.0
F F12 1 0.78179300 0.23400900 0.06148400 1.0
| [
[
5.331648399375812,
4.35906492245036,
5.972727133919618
],
[
2.6250234504011996,
0.42936406172395863,
1.5969612995217206
],
[
0,
0,
0
],
[
5.31632203194485,
2.2497571664925884,
2.910261274985653
],
[
2.640349817832162,
2.5386718176817302,
... | [
[
5.348088318157195,
0,
0.01413593433562337
],
[
2.608583531619816,
4.788428984174319,
1.6281912091057156
],
[
0,
0,
5.92736129
]
] | [
3,
3,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.743101 | 3.2092 | 0.025609 | 2 | 2 | [
"F",
"Fe",
"Li"
] |
mp-865903 | mp-865903 | YbPmPt2 | # generated using pymatgen
data_YbPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96974586
_cell_length_b 4.96974586
_cell_length_c 4.96974586
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPmPt2
_chemical_formula_sum 'Yb1 Pm1 Pt2'
_cell_volume 86.79356848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbPmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02828200
_cell_length_b 7.02828200
_cell_length_c 7.02828200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPmPt2
_chemical_formula_sum 'Yb4 Pm4 Pt8'
_cell_volume 347.17427344
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.869284110075028,
2.0288902513848615,
4.969745860000001
],
[
4.303926165112542,
3.0433353770772915,
7.4546187900000005
],
[
1.434642055037514,
1.0144451256924303,
2.4848729300000008
]
] | [
[
4.303926165112542,
0,
2.4848729300000003
],
[
1.434642055037514,
4.057780502769721,
2.4848729300000003
],
[
0,
0,
4.96974586
]
] | [
70,
61,
78,
78
] | [
1,
1,
1
] | -1.126832 | 0 | 0 | 225 | 225 | [
"Yb",
"Pm",
"Pt"
] |
mp-755586 | mp-755586 | NaLaO2 | # generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63970215
_cell_length_b 6.63970215
_cell_length_c 6.63970215
_cell_angle_alpha 137.38929258
_cell_angle_beta 137.38929258
_cell_angle_gamma 61.83962464
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na2 La2 O4'
_cell_volume 132.60452332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.21721000 0.21721000 0.00000000 1
O O5 1 0.53279000 0.03279000 0.50000000 1
O O6 1 0.96721000 0.46721000 0.50000000 1
O O7 1 0.78279000 0.78279000 0.00000000 1
| # generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82491600
_cell_length_b 4.82491600
_cell_length_c 11.39223199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na4 La4 O8'
_cell_volume 265.20904620
_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 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.00000000 1.0
La La5 1 0.50000000 0.00000000 0.75000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.00000000 0.00000000 0.78279000 1.0
O O9 1 0.50000000 0.00000000 0.96721000 1.0
O O10 1 0.50000000 0.00000000 0.53279000 1.0
O O11 1 0.50000000 0.50000000 0.71721000 1.0
O O12 1 0.50000000 0.50000000 0.28279000 1.0
O O13 1 0.00000000 0.50000000 0.46721000 1.0
O O14 1 0.00000000 0.50000000 0.03279000 1.0
O O15 1 0.00000000 0.00000000 0.21721000 1.0
| [
[
1.9057416796635223,
2.221435998535963,
-1.7530767086726577
],
[
0.6110284590848434,
3.3321539978039434,
1.5667743664001035
],
[
0,
0,
0
],
[
3.200454900242201,
1.1107179992679814,
1.566774366254581
],
[
0.8278923004794272,
0.9650362264839929,... | [
[
4.49516812082088,
0,
-1.7530767088181798
],
[
-0.6836847614938355,
4.442871997071925,
-1.7530767085271353
],
[
0,
0,
6.63970215
]
] | [
11,
11,
57,
57,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.040621 | 3.2419 | 0 | 141 | 141 | [
"Na",
"La",
"O"
] |
mp-753600 | mp-753600 | Bi3O4F | # generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62028897
_cell_length_b 6.62028897
_cell_length_c 11.57310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.22574881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3O4F
_chemical_formula_sum 'Bi6 O8 F2'
_cell_volume 296.52228530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33084700 0.66915300 0.25000000 1
Bi Bi1 1 0.36668200 0.63331800 0.59306500 1
Bi Bi2 1 0.36668200 0.63331800 0.90693500 1
Bi Bi3 1 0.63331800 0.36668200 0.09306500 1
Bi Bi4 1 0.63331800 0.36668200 0.40693500 1
Bi Bi5 1 0.66915300 0.33084700 0.75000000 1
O O6 1 0.46144200 0.53855800 0.75000000 1
O O7 1 0.75317700 0.24682300 0.25000000 1
O O8 1 0.22443800 0.77556200 0.40166900 1
O O9 1 0.22443800 0.77556200 0.09833100 1
O O10 1 0.77556200 0.22443800 0.90166900 1
O O11 1 0.77556200 0.22443800 0.59833100 1
O O12 1 0.24682300 0.75317700 0.75000000 1
O O13 1 0.53855800 0.46144200 0.25000000 1
F F14 1 0.00000000 0.00000000 0.00000000 1
F F15 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06674800
_cell_length_b 12.60057399
_cell_length_c 11.57310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3O4F
_chemical_formula_sum 'Bi12 O16 F4'
_cell_volume 593.04456983
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.50000000 0.16915300 0.75000000 1.0
Bi Bi1 1 0.50000000 0.13331800 0.09306500 1.0
Bi Bi2 1 0.50000000 0.13331800 0.40693500 1.0
Bi Bi3 1 0.00000000 0.36668200 0.59306500 1.0
Bi Bi4 1 0.00000000 0.36668200 0.90693500 1.0
Bi Bi5 1 0.00000000 0.33084700 0.25000000 1.0
Bi Bi6 1 0.00000000 0.66915300 0.75000000 1.0
Bi Bi7 1 0.00000000 0.63331800 0.09306500 1.0
Bi Bi8 1 0.00000000 0.63331800 0.40693500 1.0
Bi Bi9 1 0.50000000 0.86668200 0.59306500 1.0
Bi Bi10 1 0.50000000 0.86668200 0.90693500 1.0
Bi Bi11 1 0.50000000 0.83084700 0.25000000 1.0
O O12 1 0.50000000 0.03855800 0.25000000 1.0
O O13 1 0.00000000 0.24682300 0.75000000 1.0
O O14 1 0.50000000 0.27556200 0.90166900 1.0
O O15 1 0.50000000 0.27556200 0.59833100 1.0
O O16 1 0.00000000 0.22443800 0.40166900 1.0
O O17 1 0.00000000 0.22443800 0.09833100 1.0
O O18 1 0.50000000 0.25317700 0.25000000 1.0
O O19 1 0.00000000 0.46144200 0.75000000 1.0
O O20 1 0.00000000 0.53855800 0.25000000 1.0
O O21 1 0.50000000 0.74682300 0.75000000 1.0
O O22 1 0.00000000 0.77556200 0.90166900 1.0
O O23 1 0.00000000 0.77556200 0.59833100 1.0
O O24 1 0.50000000 0.72443800 0.40166900 1.0
O O25 1 0.50000000 0.72443800 0.09833100 1.0
O O26 1 0.00000000 0.75317700 0.25000000 1.0
O O27 1 0.50000000 0.96144200 0.75000000 1.0
F F28 1 0.00000000 0.00000000 0.50000000 1.0
F F29 1 0.00000000 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.50000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.0333739987674515,
2.131424892347244,
8.679825750000001
],
[
2.0333739987674515,
1.6798833233696708,
4.709499855435001
],
[
2.0333739987674515,
1.6798833233696708,
1.0770506445650003
],
[
-5.439794777011732e-16,
4.620403672271093,
10.496050355435
],
... | [
[
4.066747997534903,
0,
1.152015948348301e-15
],
[
-2.0333739987674524,
6.300286995640763,
4.053757848270514e-16
],
[
0,
0,
11.573101
]
] | [
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.786812 | 2.1123 | 0.070251 | 63 | 63 | [
"Bi",
"F",
"O"
] |
mp-1221654 | mp-1221654 | MnFeB | # generated using pymatgen
data_MnFeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07415875
_cell_length_b 4.16836820
_cell_length_c 4.14955866
_cell_angle_alpha 75.18250878
_cell_angle_beta 52.57704108
_cell_angle_gamma 52.24045014
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeB
_chemical_formula_sum 'Mn2 Fe2 B2'
_cell_volume 54.15071132
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83712200 0.16287800 0.83712200 1
Mn Mn1 1 0.16287800 0.83712200 0.16287800 1
Fe Fe2 1 0.66671900 0.66671900 0.33328100 1
Fe Fe3 1 0.33328100 0.33328100 0.66671900 1
B B4 1 0.25000000 0.25000000 0.25000000 1
B B5 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MnFeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20643400
_cell_length_b 7.15410800
_cell_length_c 7.19771400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeB
_chemical_formula_sum 'Mn8 Fe8 B8'
_cell_volume 216.60284529
_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
Mn Mn0 1 0.50000000 0.66287800 0.00000000 1.0
Mn Mn1 1 0.50000000 0.33712200 0.00000000 1.0
Mn Mn2 1 0.50000000 0.16287800 0.50000000 1.0
Mn Mn3 1 0.50000000 0.83712200 0.50000000 1.0
Mn Mn4 1 0.00000000 0.66287800 0.50000000 1.0
Mn Mn5 1 0.00000000 0.33712200 0.50000000 1.0
Mn Mn6 1 0.00000000 0.16287800 0.00000000 1.0
Mn Mn7 1 0.00000000 0.83712200 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.16666667 1.0
Fe Fe9 1 0.00000000 0.00000000 0.33333333 1.0
Fe Fe10 1 0.50000000 0.50000000 0.66666667 1.0
Fe Fe11 1 0.00000000 0.50000000 0.83333333 1.0
Fe Fe12 1 0.00000000 0.00000000 0.66666667 1.0
Fe Fe13 1 0.50000000 0.00000000 0.83333333 1.0
Fe Fe14 1 0.00000000 0.50000000 0.16666667 1.0
Fe Fe15 1 0.50000000 0.50000000 0.33333333 1.0
B B16 1 0.25000000 0.25000000 0.25000000 1.0
B B17 1 0.25000000 0.75000000 0.25000000 1.0
B B18 1 0.25000000 0.75000000 0.75000000 1.0
B B19 1 0.25000000 0.25000000 0.75000000 1.0
B B20 1 0.75000000 0.25000000 0.75000000 1.0
B B21 1 0.75000000 0.75000000 0.75000000 1.0
B B22 1 0.75000000 0.75000000 0.25000000 1.0
B B23 1 0.75000000 0.25000000 0.25000000 1.0
| [
[
2.9725334171040307,
0.5274563372507458,
-1.0612118546441585
],
[
-1.3286114840193979,
2.7108959095274945,
-1.0612118549232352
],
[
1.0958240486529758,
2.1590709716197423,
-0.025548609798674026
],
[
0.5477640390435993,
1.0794507489260805,
2.07105681102632... | [
[
4.011566584926335,
0,
-1.0612118545767415
],
[
-2.367644651841702,
3.2383522467782404,
-1.0612118549906533
],
[
0,
0,
4.1683682
]
] | [
25,
25,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.304749 | 0 | 0.04746 | 69 | 69 | [
"B",
"Fe",
"Mn"
] |
mp-1245488 | mp-1245488 | Mg4TiN4 | # generated using pymatgen
data_Mg4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46453793
_cell_length_b 5.48269110
_cell_length_c 8.28754787
_cell_angle_alpha 70.64930120
_cell_angle_beta 82.72969854
_cell_angle_gamma 68.92969891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4TiN4
_chemical_formula_sum 'Mg8 Ti2 N8'
_cell_volume 218.60006103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72727000 0.61982100 0.20393000 1
Mg Mg1 1 0.27273000 0.38017900 0.79607000 1
Mg Mg2 1 0.75463400 0.24298400 0.99719200 1
Mg Mg3 1 0.24536600 0.75701600 0.00280800 1
Mg Mg4 1 0.73685600 0.47999600 0.57448800 1
Mg Mg5 1 0.26314400 0.52000400 0.42551200 1
Mg Mg6 1 0.25788500 0.93425900 0.58700900 1
Mg Mg7 1 0.74211500 0.06574100 0.41299100 1
Ti Ti8 1 0.72221900 0.83741300 0.76960200 1
Ti Ti9 1 0.27778100 0.16258700 0.23039800 1
N N10 1 0.99290500 0.70028900 0.60826900 1
N N11 1 0.00709500 0.29971100 0.39173100 1
N N12 1 0.84050200 0.84643900 0.97288600 1
N N13 1 0.15949800 0.15356100 0.02711400 1
N N14 1 0.50611500 0.61078600 0.80419700 1
N N15 1 0.49388500 0.38921400 0.19580300 1
N N16 1 0.48991900 0.81164900 0.37900000 1
N N17 1 0.51008100 0.18835100 0.62100000 1
| # generated using pymatgen
data_Mg4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46453793
_cell_length_b 5.48269110
_cell_length_c 8.28754787
_cell_angle_alpha 70.64930120
_cell_angle_beta 82.72969854
_cell_angle_gamma 68.92969891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4TiN4
_chemical_formula_sum 'Mg8 Ti2 N8'
_cell_volume 218.60006119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72727000 0.61982100 0.20393000 1.0
Mg Mg1 1 0.27273000 0.38017900 0.79607000 1.0
Mg Mg2 1 0.75463400 0.24298400 0.99719200 1.0
Mg Mg3 1 0.24536600 0.75701600 0.00280800 1.0
Mg Mg4 1 0.73685600 0.47999600 0.57448800 1.0
Mg Mg5 1 0.26314400 0.52000400 0.42551200 1.0
Mg Mg6 1 0.25788500 0.93425900 0.58700900 1.0
Mg Mg7 1 0.74211500 0.06574100 0.41299100 1.0
Ti Ti8 1 0.72221900 0.83741300 0.76960200 1.0
Ti Ti9 1 0.27778100 0.16258700 0.23039800 1.0
N N10 1 0.99290500 0.70028900 0.60826900 1.0
N N11 1 0.00709500 0.29971100 0.39173100 1.0
N N12 1 0.84050200 0.84643900 0.97288600 1.0
N N13 1 0.15949800 0.15356100 0.02711400 1.0
N N14 1 0.50611500 0.61078600 0.80419700 1.0
N N15 1 0.49388500 0.38921400 0.19580300 1.0
N N16 1 0.48991900 0.81164900 0.37900000 1.0
N N17 1 0.51008100 0.18835100 0.62100000 1.0
| [
[
1.7948964508549685,
0.8563862129592239,
2.1745689531706542
],
[
5.416207586429881,
4.002570223441686,
8.529332586252686
],
[
2.685371059528885,
3.6919517153318853,
9.78655723037205
],
[
4.525732977755965,
1.1670047210690246,
0.9173443090512886
],
[
... | [
[
5.430567421435839,
0,
0.6083685311128433
],
[
1.7805366158490097,
4.85895643640091,
1.8111138580438122
],
[
0,
0,
8.284419150266684
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.138932 | 1.6901 | 0.022118 | 2 | 2 | [
"Mg",
"N",
"Ti"
] |
mp-1104535 | mp-1104535 | Hf2CuSi4 | # generated using pymatgen
data_Hf2CuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.37530818
_cell_length_b 16.37530818
_cell_length_c 3.66429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 167.08705961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuSi4
_chemical_formula_sum 'Hf4 Cu2 Si8'
_cell_volume 219.57821580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.95290200 0.04709800 0.75000000 1
Hf Hf1 1 0.04709800 0.95290200 0.25000000 1
Hf Hf2 1 0.67659600 0.32340400 0.75000000 1
Hf Hf3 1 0.32340400 0.67659600 0.25000000 1
Cu Cu4 1 0.25005400 0.74994600 0.75000000 1
Cu Cu5 1 0.74994600 0.25005400 0.25000000 1
Si Si6 1 0.52436600 0.47563400 0.75000000 1
Si Si7 1 0.47563400 0.52436600 0.25000000 1
Si Si8 1 0.38742600 0.61257400 0.75000000 1
Si Si9 1 0.61257400 0.38742600 0.25000000 1
Si Si10 1 0.11288400 0.88711600 0.75000000 1
Si Si11 1 0.88711600 0.11288400 0.25000000 1
Si Si12 1 0.79790300 0.20209700 0.75000000 1
Si Si13 1 0.20209700 0.79790300 0.25000000 1
| # generated using pymatgen
data_Hf2CuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68275200
_cell_length_b 32.54289799
_cell_length_c 3.66429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuSi4
_chemical_formula_sum 'Hf8 Cu4 Si16'
_cell_volume 439.15643149
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.04709800 0.25000000 1.0
Hf Hf1 1 0.50000000 0.45290200 0.75000000 1.0
Hf Hf2 1 0.00000000 0.32340400 0.25000000 1.0
Hf Hf3 1 0.50000000 0.17659600 0.75000000 1.0
Hf Hf4 1 0.50000000 0.54709800 0.25000000 1.0
Hf Hf5 1 0.00000000 0.95290200 0.75000000 1.0
Hf Hf6 1 0.50000000 0.82340400 0.25000000 1.0
Hf Hf7 1 0.00000000 0.67659600 0.75000000 1.0
Cu Cu8 1 0.50000000 0.24994600 0.25000000 1.0
Cu Cu9 1 0.00000000 0.25005400 0.75000000 1.0
Cu Cu10 1 0.00000000 0.74994600 0.25000000 1.0
Cu Cu11 1 0.50000000 0.75005400 0.75000000 1.0
Si Si12 1 0.00000000 0.47563400 0.25000000 1.0
Si Si13 1 0.50000000 0.02436600 0.75000000 1.0
Si Si14 1 0.50000000 0.11257400 0.25000000 1.0
Si Si15 1 0.00000000 0.38742600 0.75000000 1.0
Si Si16 1 0.50000000 0.38711600 0.25000000 1.0
Si Si17 1 0.00000000 0.11288400 0.75000000 1.0
Si Si18 1 0.00000000 0.20209700 0.25000000 1.0
Si Si19 1 0.50000000 0.29790300 0.75000000 1.0
Si Si20 1 0.50000000 0.97563400 0.25000000 1.0
Si Si21 1 0.00000000 0.52436600 0.75000000 1.0
Si Si22 1 0.00000000 0.61257400 0.25000000 1.0
Si Si23 1 0.50000000 0.88742600 0.75000000 1.0
Si Si24 1 0.00000000 0.88711600 0.25000000 1.0
Si Si25 1 0.50000000 0.61288400 0.75000000 1.0
Si Si26 1 0.50000000 0.70209700 0.25000000 1.0
Si Si27 1 0.00000000 0.79790300 0.75000000 1.0
| [
[
0.9160740000000002,
0.17235015826166286,
1.5229843385706026
],
[
2.7482220000000015,
3.4870442589463573,
14.438204542251583
],
[
0.9160740000000005,
1.183462792102743,
10.45775249545814
],
[
2.748222000000001,
2.475931625105278,
5.503436385364047
],
... | [
[
3.664296,
0,
2.243734183764225e-16
],
[
1.4010242922750654e-15,
3.659394417208021,
-0.41411929917781604
],
[
0,
0,
16.37530818
]
] | [
72,
72,
72,
72,
29,
29,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.411793 | 0 | 0.065602 | 63 | 63 | [
"Cu",
"Hf",
"Si"
] |
mp-2773 | mp-2773 | BeCo | # generated using pymatgen
data_BeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59189900
_cell_length_b 2.59189900
_cell_length_c 2.59189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo
_chemical_formula_sum 'Be1 Co1'
_cell_volume 17.41222307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_BeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59189900
_cell_length_b 2.59189900
_cell_length_c 2.59189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo
_chemical_formula_sum 'Be1 Co1'
_cell_volume 17.41222307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.2959495,
1.2959495,
1.2959495000000003
]
] | [
[
2.591899,
0,
1.587080407031613e-16
],
[
-1.587080407031613e-16,
2.591899,
1.587080407031613e-16
],
[
0,
0,
2.591899
]
] | [
4,
27
] | [
1,
1,
1
] | -0.305875 | 0 | 0 | 221 | 221 | [
"Be",
"Co"
] |
mp-1178555 | mp-1178555 | Ba2SrI6 | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82553734
_cell_length_b 13.82553734
_cell_length_c 9.10261256
_cell_angle_alpha 79.29118606
_cell_angle_beta 79.29118606
_cell_angle_gamma 33.88716321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba4 Sr2 I12'
_cell_volume 951.63156522
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05784000 0.61106200 0.64133900 1
Ba Ba1 1 0.61106200 0.05784000 0.14133900 1
Ba Ba2 1 0.38893800 0.94216000 0.85866100 1
Ba Ba3 1 0.94216000 0.38893800 0.35866100 1
Sr Sr4 1 0.66576600 0.33423400 0.75000000 1
Sr Sr5 1 0.33423400 0.66576600 0.25000000 1
I I6 1 0.45968300 0.38528800 0.52123300 1
I I7 1 0.38528800 0.45968300 0.02123300 1
I I8 1 0.87592900 0.94502400 0.82622400 1
I I9 1 0.94502400 0.87592900 0.32622400 1
I I10 1 0.28601300 0.26234200 0.90687400 1
I I11 1 0.26234200 0.28601300 0.40687400 1
I I12 1 0.73765800 0.71398700 0.59312600 1
I I13 1 0.71398700 0.73765800 0.09312600 1
I I14 1 0.05497600 0.12407100 0.67377600 1
I I15 1 0.12407100 0.05497600 0.17377600 1
I I16 1 0.61471200 0.54031700 0.97876700 1
I I17 1 0.54031700 0.61471200 0.47876700 1
| # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.45080200
_cell_length_b 8.05835000
_cell_length_c 9.10261256
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.20089805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrI6
_chemical_formula_sum 'Ba8 Sr4 I24'
_cell_volume 1903.26313078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66554900 0.27661100 0.14133900 1.0
Ba Ba1 1 0.66554900 0.72338900 0.64133900 1.0
Ba Ba2 1 0.83445100 0.77661100 0.35866100 1.0
Ba Ba3 1 0.83445100 0.22338900 0.85866100 1.0
Ba Ba4 1 0.16554900 0.77661100 0.14133900 1.0
Ba Ba5 1 0.16554900 0.22338900 0.64133900 1.0
Ba Ba6 1 0.33445100 0.27661100 0.35866100 1.0
Ba Ba7 1 0.33445100 0.72338900 0.85866100 1.0
Sr Sr8 1 0.00000000 0.33423400 0.25000000 1.0
Sr Sr9 1 0.00000000 0.66576600 0.75000000 1.0
Sr Sr10 1 0.50000000 0.83423400 0.25000000 1.0
Sr Sr11 1 0.50000000 0.16576600 0.75000000 1.0
I I12 1 0.57751450 0.96280250 0.02123300 1.0
I I13 1 0.57751450 0.03719750 0.52123300 1.0
I I14 1 0.58952350 0.53454750 0.32622400 1.0
I I15 1 0.58952350 0.46545250 0.82622400 1.0
I I16 1 0.72582250 0.98816450 0.40687400 1.0
I I17 1 0.72582250 0.01183550 0.90687400 1.0
I I18 1 0.77417750 0.48816450 0.09312600 1.0
I I19 1 0.77417750 0.51183550 0.59312600 1.0
I I20 1 0.91047650 0.03454750 0.17377600 1.0
I I21 1 0.91047650 0.96545250 0.67377600 1.0
I I22 1 0.92248550 0.46280250 0.47876700 1.0
I I23 1 0.92248550 0.53719750 0.97876700 1.0
I I24 1 0.07751450 0.46280250 0.02123300 1.0
I I25 1 0.07751450 0.53719750 0.52123300 1.0
I I26 1 0.08952350 0.03454750 0.32622400 1.0
I I27 1 0.08952350 0.96545250 0.82622400 1.0
I I28 1 0.22582250 0.48816450 0.40687400 1.0
I I29 1 0.22582250 0.51183550 0.90687400 1.0
I I30 1 0.27417750 0.98816450 0.09312600 1.0
I I31 1 0.27417750 0.01183550 0.59312600 1.0
I I32 1 0.41047650 0.53454750 0.17377600 1.0
I I33 1 0.41047650 0.46545250 0.67377600 1.0
I I34 1 0.42248550 0.96280250 0.47876700 1.0
I I35 1 0.42248550 0.03719750 0.97876700 1.0
| [
[
2.6676675037507684,
5.726661517969832,
2.5794303774166742
],
[
7.189859785408553,
1.2620480156178533,
2.1259329923910992
],
[
0.0033943364288640484,
7.667178989086107,
7.659733019358005
],
[
4.525586618086648,
3.202565486734128,
7.206235634332428
],
... | [
[
7.708554647146084,
0,
-2.34844415436729
],
[
-0.5153005253086672,
8.92922700470396,
-1.6914271738836082
],
[
0,
0,
13.82553734
]
] | [
56,
56,
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.982057 | 3.8593 | 0.039139 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-570823 | mp-570823 | Ba(BSe3)2 | # generated using pymatgen
data_Ba(BSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93254976
_cell_length_b 6.93254976
_cell_length_c 10.64058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.73061337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BSe3)2
_chemical_formula_sum 'Ba2 B4 Se12'
_cell_volume 475.04720488
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.38671400 0.61328600 0.00000000 1
B B3 1 0.61328600 0.38671400 0.00000000 1
B B4 1 0.11328600 0.88671400 0.50000000 1
B B5 1 0.88671400 0.11328600 0.50000000 1
Se Se6 1 0.47721400 0.89218600 0.09197500 1
Se Se7 1 0.40084900 0.40084900 0.13529100 1
Se Se8 1 0.10781400 0.52278600 0.90802500 1
Se Se9 1 0.39218600 0.97721400 0.40802500 1
Se Se10 1 0.60781400 0.02278600 0.59197500 1
Se Se11 1 0.89218600 0.47721400 0.09197500 1
Se Se12 1 0.02278600 0.60781400 0.59197500 1
Se Se13 1 0.52278600 0.10781400 0.90802500 1
Se Se14 1 0.09915100 0.09915100 0.63529100 1
Se Se15 1 0.59915100 0.59915100 0.86470900 1
Se Se16 1 0.90084900 0.90084900 0.36470900 1
Se Se17 1 0.97721400 0.39218600 0.40802500 1
| # generated using pymatgen
data_Ba(BSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78026600
_cell_length_b 11.47643000
_cell_length_c 10.64058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BSe3)2
_chemical_formula_sum 'Ba4 B8 Se24'
_cell_volume 950.09441041
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.50000000 0.88671400 0.00000000 1.0
B B5 1 0.50000000 0.11328600 0.00000000 1.0
B B6 1 0.50000000 0.61328600 0.50000000 1.0
B B7 1 0.50000000 0.38671400 0.50000000 1.0
B B8 1 0.00000000 0.38671400 0.00000000 1.0
B B9 1 0.00000000 0.61328600 0.00000000 1.0
B B10 1 0.00000000 0.11328600 0.50000000 1.0
B B11 1 0.00000000 0.88671400 0.50000000 1.0
Se Se12 1 0.68470000 0.79251400 0.09197500 1.0
Se Se13 1 0.40084900 0.00000000 0.13529100 1.0
Se Se14 1 0.31530000 0.79251400 0.90802500 1.0
Se Se15 1 0.68470000 0.70748600 0.40802500 1.0
Se Se16 1 0.31530000 0.29251400 0.59197500 1.0
Se Se17 1 0.68470000 0.20748600 0.09197500 1.0
Se Se18 1 0.31530000 0.70748600 0.59197500 1.0
Se Se19 1 0.31530000 0.20748600 0.90802500 1.0
Se Se20 1 0.09915100 0.00000000 0.63529100 1.0
Se Se21 1 0.59915100 0.00000000 0.86470900 1.0
Se Se22 1 0.90084900 0.00000000 0.36470900 1.0
Se Se23 1 0.68470000 0.29251400 0.40802500 1.0
Se Se24 1 0.18470000 0.29251400 0.09197500 1.0
Se Se25 1 0.90084900 0.50000000 0.13529100 1.0
Se Se26 1 0.81530000 0.29251400 0.90802500 1.0
Se Se27 1 0.18470000 0.20748600 0.40802500 1.0
Se Se28 1 0.81530000 0.79251400 0.59197500 1.0
Se Se29 1 0.18470000 0.70748600 0.09197500 1.0
Se Se30 1 0.81530000 0.20748600 0.59197500 1.0
Se Se31 1 0.81530000 0.70748600 0.90802500 1.0
Se Se32 1 0.59915100 0.50000000 0.63529100 1.0
Se Se33 1 0.09915100 0.50000000 0.86470900 1.0
Se Se34 1 0.40084900 0.50000000 0.36470900 1.0
Se Se35 1 0.18470000 0.79251400 0.40802500 1.0
| [
[
2.182910371097241,
3.2199436456260835,
5.3202925
],
[
0,
0,
0
],
[
3.2590456667197167,
2.4903945739492905,
4.244962436756876e-16
],
[
1.1067750754747652,
3.9494927173028764,
4.244962436756876e-16
],
[
5.856414464377524,
0.7295490716767933,
... | [
[
6.93254976,
0,
4.2449624367568756e-16
],
[
-2.5667290178055175,
6.439887291252167,
4.2449624367568756e-16
],
[
0,
0,
10.640585
]
] | [
56,
56,
5,
5,
5,
5,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.890382 | 1.9798 | 0 | 64 | 64 | [
"B",
"Ba",
"Se"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.