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-23105 | mp-23105 | Sr3Fe2Br2O5 | # generated using pymatgen
data_Sr3Fe2Br2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024835
_cell_length_b 4.01024836
_cell_length_c 13.65876308
_cell_angle_alpha 98.44160239
_cell_angle_beta 98.44160240
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Fe2Br2O5
_chemical_formula_sum 'Sr3 Fe2 Br2 O5'
_cell_volume 214.87550291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.08185326 0.58185316 0.16370875 1
O O1 1 0.91814645 0.41814614 0.83629112 1
O O2 1 0.41814585 0.91814606 0.83629109 1
O O3 1 0.49999910 0.49999991 0.00000010 1
O O4 1 0.58185386 0.08185325 0.16370878 1
Fe Fe5 1 0.42806269 0.42806089 0.85612400 1
Fe Fe6 1 0.57193702 0.57193842 0.14387587 1
Br Br7 1 0.30572368 0.30572365 0.61144681 1
Br Br8 1 0.69427602 0.69427566 0.38855307 1
Sr Sr9 1 0.85899516 0.85899661 0.71799110 1
Sr Sr10 1 0.14100461 0.14100526 0.28200889 1
Sr Sr11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sr3Fe2Br2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024835
_cell_length_b 4.01024835
_cell_length_c 26.72233246
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Fe2Br2O5
_chemical_formula_sum 'Sr6 Fe4 Br4 O10'
_cell_volume 429.75100556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.35899624 1.0
Sr Sr1 1 0.00000000 0.00000000 0.14100376 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.00000000 0.85899624 1.0
Sr Sr4 1 0.50000000 0.50000000 0.64100376 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.42806269 1.0
Fe Fe7 1 0.50000000 0.50000000 0.07193731 1.0
Fe Fe8 1 0.50000000 0.50000000 0.92806269 1.0
Fe Fe9 1 0.00000000 0.00000000 0.57193731 1.0
Br Br10 1 0.00000000 0.00000000 0.30572410 1.0
Br Br11 1 0.50000000 0.50000000 0.19427590 1.0
Br Br12 1 0.50000000 0.50000000 0.80572409 1.0
Br Br13 1 0.00000000 0.00000000 0.69427591 1.0
O O14 1 0.00000000 0.50000000 0.08185506 1.0
O O15 1 0.50000000 0.00000000 0.41814493 1.0
O O16 1 0.00000000 0.50000000 0.41814493 1.0
O O17 1 0.50000000 0.50000000 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.08185506 1.0
O O19 1 0.50000000 0.00000000 0.58185506 1.0
O O20 1 0.00000000 0.50000000 0.91814493 1.0
O O21 1 0.50000000 0.00000000 0.91814493 1.0
O O22 1 0.00000000 0.00000000 0.50000000 1.0
O O23 1 0.00000000 0.50000000 0.58185506 1.0
| [
[
3.332410157235954,
3.4066365365949007,
8.79547320632998
],
[
0.54701382720618,
0.5592015864842763,
3.68587163730388
],
[
0,
0,
0
],
[
1.6606415161999664,
1.6976277255242003,
11.18958534665762
],
[
2.2187921524796184,
2.2682101596046347,
1... | [
[
3.966801334188951,
0,
-0.5887096771409929
],
[
-0.08736991225538886,
3.9658390352221544,
-0.5887096685280642
],
[
0,
0,
13.65876308371313
]
] | [
38,
38,
38,
26,
26,
35,
35,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413544 | 1.0993 | 0.028331 | 139 | 139 | [
"Br",
"Fe",
"O",
"Sr"
] |
mp-1539667 | mp-1539667 | CsPbCl3 | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81099900
_cell_length_b 11.27177565
_cell_length_c 7.96820029
_cell_angle_alpha 44.98454750
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs2 Pb2 Cl6'
_cell_volume 368.95314919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49258700 0.50000000 1
Cs Cs1 1 0.50000000 0.99428700 0.50000000 1
Pb Pb2 1 0.00000000 0.99264500 0.00025500 1
Pb Pb3 1 0.00000000 0.49290100 0.99974500 1
Cl Cl4 1 0.00000000 0.18348300 0.11868800 1
Cl Cl5 1 0.50000000 0.49217500 0.00085700 1
Cl Cl6 1 0.50000000 0.99303200 0.99914300 1
Cl Cl7 1 0.00000000 0.30136200 0.50000000 1
Cl Cl8 1 0.00000000 0.68335600 0.50000000 1
Cl Cl9 1 0.00000000 0.80217100 0.88131200 1
| # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96820029
_cell_length_b 7.96820029
_cell_length_c 5.81099900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbCl3
_chemical_formula_sum 'Cs2 Pb2 Cl6'
_cell_volume 368.95320280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl4 1 0.80849400 0.69150600 0.00000000 1.0
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl7 1 0.30849400 0.80849400 0.00000000 1.0
Cl Cl8 1 0.69150600 0.19150600 0.00000000 1.0
Cl Cl9 1 0.19150600 0.30849400 0.00000000 1.0
| [
[
2.905499499999999,
3.9250313043823097,
7.911249158929885
],
[
2.9054994999999995,
7.9226768074276706,
3.942851259753481
],
[
-4.843228889980218e-16,
7.909593024457767,
7.915892453639406
],
[
-2.4049205537731406e-16,
3.9275333189088317,
3.9276204873181997... | [
[
5.810999,
0,
3.558210662599235e-16
],
[
-4.879114779181095e-16,
7.968199129051943,
0.004297997469796283
],
[
0,
0,
7.96820029
]
] | [
55,
55,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.889313 | 2.7365 | 0 | 127 | 127 | [
"Cl",
"Cs",
"Pb"
] |
mp-20300 | mp-20300 | EuP | # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15767898
_cell_length_b 4.15767898
_cell_length_c 4.15767898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP
_chemical_formula_sum 'Eu1 P1'
_cell_volume 50.82037476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87984600
_cell_length_b 5.87984600
_cell_length_c 5.87984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP
_chemical_formula_sum 'Eu4 P4'
_cell_volume 203.28149920
_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 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.50000000 0.50000000 0.50000000 1.0
P P7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.400437078307048,
1.6973653358825387,
4.15767898
]
] | [
[
3.6006556174605735,
0,
2.0788394899999996
],
[
1.2002185391535238,
3.394730671765076,
2.0788394899999996
],
[
0,
0,
4.15767898
]
] | [
63,
15
] | [
1,
1,
1
] | -1.021443 | 0 | 0 | 225 | 225 | [
"Eu",
"P"
] |
mp-1217590 | mp-1217590 | TbCe3O8 | # generated using pymatgen
data_TbCe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68738360
_cell_length_b 6.68738360
_cell_length_c 6.68738360
_cell_angle_alpha 131.77898274
_cell_angle_beta 131.77898274
_cell_angle_gamma 70.57832440
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCe3O8
_chemical_formula_sum 'Tb1 Ce3 O8'
_cell_volume 162.94079827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1
Ce Ce3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.62235100 0.62235100 0.49633300 1
O O5 1 0.87398200 0.37764900 0.00000000 1
O O6 1 0.12601800 0.12601800 0.50366700 1
O O7 1 0.37764900 0.87398200 0.00000000 1
O O8 1 0.37764900 0.37764900 0.50366700 1
O O9 1 0.62235100 0.12601800 0.00000000 1
O O10 1 0.87398200 0.87398200 0.49633300 1
O O11 1 0.12601800 0.62235100 0.00000000 1
| # generated using pymatgen
data_TbCe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46356400
_cell_length_b 5.46356400
_cell_length_c 10.91711200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCe3O8
_chemical_formula_sum 'Tb2 Ce6 O16'
_cell_volume 325.88159675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.50000000 0.00000000 0.75000000 1.0
Ce Ce5 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce6 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.24816650 0.24816650 0.62581550 1.0
O O9 1 0.74816650 0.25183350 0.87418450 1.0
O O10 1 0.75183350 0.75183350 0.62581550 1.0
O O11 1 0.25183350 0.74816650 0.87418450 1.0
O O12 1 0.25183350 0.25183350 0.87418450 1.0
O O13 1 0.24816650 0.75183350 0.62581550 1.0
O O14 1 0.74816650 0.74816650 0.87418450 1.0
O O15 1 0.75183350 0.24816650 0.62581550 1.0
O O16 1 0.74816650 0.74816650 0.12581550 1.0
O O17 1 0.24816650 0.75183350 0.37418450 1.0
O O18 1 0.25183350 0.25183350 0.12581550 1.0
O O19 1 0.75183350 0.24816650 0.37418450 1.0
O O20 1 0.75183350 0.75183350 0.37418450 1.0
O O21 1 0.74816650 0.25183350 0.12581550 1.0
O O22 1 0.24816650 0.24816650 0.37418450 1.0
O O23 1 0.25183350 0.74816650 0.12581550 1.0
| [
[
0,
0,
0
],
[
0.4975936982014818,
3.664397518428297,
1.1118375067546622
],
[
1.994035361766763,
2.4429316789521973,
4.455529306735015
],
[
3.490477025332044,
1.2214658394760987,
1.1118375067153674
],
[
2.9777410100547246,
0.6157067286363958,
... | [
[
4.986918688897325,
0,
-2.2318542933042793
],
[
-0.9988479653637993,
4.8858633579043955,
-2.2318542932256906
],
[
0,
0,
6.6873836
]
] | [
65,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.73626 | 0 | 0.04 | 139 | 139 | [
"Ce",
"O",
"Tb"
] |
mp-975288 | mp-975288 | RbNpO3 | # generated using pymatgen
data_RbNpO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33145700
_cell_length_b 4.33145700
_cell_length_c 4.33145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNpO3
_chemical_formula_sum 'Rb1 Np1 O3'
_cell_volume 81.26471602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Np Np1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_RbNpO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33145700
_cell_length_b 4.33145700
_cell_length_c 4.33145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNpO3
_chemical_formula_sum 'Rb1 Np1 O3'
_cell_volume 81.26471602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Np Np1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.1657285,
2.1657285,
2.1657285000000006
],
[
0,
0,
0
],
[
0,
0,
2.1657285
],
[
-1.3261262376735994e-16,
2.1657285,
1.3261262376735994e-16
],
[
2.1657285,
0,
1.3261262376735994e-16
]
] | [
[
4.331457,
0,
2.652252475347199e-16
],
[
-2.652252475347199e-16,
4.331457,
2.652252475347199e-16
],
[
0,
0,
4.331457
]
] | [
37,
93,
8,
8,
8
] | [
1,
1,
1
] | -3.077545 | 0 | 0.012339 | 221 | 221 | [
"Rb",
"Np",
"O"
] |
mp-997088 | mp-997088 | KAgO2 | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48730955
_cell_length_b 6.48730955
_cell_length_c 6.01970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.45683734
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgO2
_chemical_formula_sum 'K2 Ag2 O4'
_cell_volume 161.29139450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29393000 0.70607000 0.75000000 1
K K1 1 0.70607000 0.29393000 0.25000000 1
Ag Ag2 1 0.00325000 0.99675000 0.75000000 1
Ag Ag3 1 0.99675000 0.00325000 0.25000000 1
O O4 1 0.11236000 0.88764000 0.00659000 1
O O5 1 0.88764000 0.11236000 0.50659000 1
O O6 1 0.11236000 0.88764000 0.49341000 1
O O7 1 0.88764000 0.11236000 0.99341000 1
| # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38894000
_cell_length_b 12.20974801
_cell_length_c 6.01970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgO2
_chemical_formula_sum 'K4 Ag4 O8'
_cell_volume 322.58278944
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.70607000 0.75000000 1.0
K K1 1 0.50000000 0.79393000 0.25000000 1.0
K K2 1 0.50000000 0.20607000 0.75000000 1.0
K K3 1 0.00000000 0.29393000 0.25000000 1.0
Ag Ag4 1 0.00000000 0.99675000 0.75000000 1.0
Ag Ag5 1 0.50000000 0.50325000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.49675000 0.75000000 1.0
Ag Ag7 1 0.00000000 0.00325000 0.25000000 1.0
O O8 1 0.00000000 0.88764000 0.00659000 1.0
O O9 1 0.50000000 0.61236000 0.50659000 1.0
O O10 1 0.00000000 0.88764000 0.49341000 1.0
O O11 1 0.50000000 0.61236000 0.99341000 1.0
O O12 1 0.50000000 0.38764000 0.00659000 1.0
O O13 1 0.00000000 0.11236000 0.50659000 1.0
O O14 1 0.50000000 0.38764000 0.49341000 1.0
O O15 1 0.00000000 0.11236000 0.99341000 1.0
| [
[
1.2139914905003326,
4.514775,
3.3772460262516146
],
[
2.916214648717618,
1.504925,
1.6254115120061823
],
[
0.013423169952459017,
4.514775,
0.03734239303683709
],
[
4.116782969265491,
1.504925,
4.965315145220958
],
[
0.46406996180252863,
0.039... | [
[
4.130206139217949,
0,
-1.4846520117422033
],
[
9.680415914258447e-16,
6.0197,
3.6860031684136613e-16
],
[
0,
0,
6.48730955
]
] | [
19,
19,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.028857 | 1.0116 | 0 | 63 | 63 | [
"Ag",
"K",
"O"
] |
mp-752829 | mp-752829 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66221113
_cell_length_b 5.66221113
_cell_length_c 5.66221139
_cell_angle_alpha 56.61427416
_cell_angle_beta 56.61427416
_cell_angle_gamma 56.61428497
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li2 Mn2 F6'
_cell_volume 118.32417853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14307500 0.14307500 0.14307500 1
Li Li1 1 0.85692500 0.85692500 0.85692500 1
Mn Mn2 1 0.64571500 0.64571500 0.64571500 1
Mn Mn3 1 0.35428500 0.35428500 0.35428500 1
F F4 1 0.95054000 0.24171800 0.55740500 1
F F5 1 0.44259500 0.04946000 0.75828200 1
F F6 1 0.75828200 0.44259500 0.04946000 1
F F7 1 0.24171800 0.55740500 0.95054000 1
F F8 1 0.55740500 0.95054000 0.24171800 1
F F9 1 0.04946000 0.75828200 0.44259500 1
| # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37001759
_cell_length_b 5.37001759
_cell_length_c 14.21388267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li6 Mn6 F18'
_cell_volume 354.97255298
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.14307500 1.0
Li Li1 1 0.66666667 0.33333333 0.19025833 1.0
Li Li2 1 0.66666667 0.33333333 0.47640833 1.0
Li Li3 1 0.33333333 0.66666667 0.52359167 1.0
Li Li4 1 0.33333333 0.66666667 0.80974167 1.0
Li Li5 1 0.00000000 0.00000000 0.85692500 1.0
Mn Mn6 1 0.33333333 0.66666667 0.31238167 1.0
Mn Mn7 1 0.33333333 0.66666667 0.02095167 1.0
Mn Mn8 1 0.00000000 0.00000000 0.64571500 1.0
Mn Mn9 1 0.00000000 0.00000000 0.35428500 1.0
Mn Mn10 1 0.66666667 0.33333333 0.97904833 1.0
Mn Mn11 1 0.66666667 0.33333333 0.68761833 1.0
F F12 1 0.70065233 0.69248267 0.24988767 1.0
F F13 1 0.35914933 0.32516367 0.08344567 1.0
F F14 1 0.67483633 0.03398567 0.08344567 1.0
F F15 1 0.99183033 0.29934767 0.24988767 1.0
F F16 1 0.30751733 0.00816967 0.24988767 1.0
F F17 1 0.96601433 0.64085067 0.08344567 1.0
F F18 1 0.36731900 0.02581600 0.58322100 1.0
F F19 1 0.02581600 0.65849700 0.41677900 1.0
F F20 1 0.34150300 0.36731900 0.41677900 1.0
F F21 1 0.65849700 0.63268100 0.58322100 1.0
F F22 1 0.97418400 0.34150300 0.58322100 1.0
F F23 1 0.63268100 0.97418400 0.41677900 1.0
F F24 1 0.03398567 0.35914933 0.91655433 1.0
F F25 1 0.69248267 0.99183033 0.75011233 1.0
F F26 1 0.00816967 0.70065233 0.75011233 1.0
F F27 1 0.32516367 0.96601433 0.91655433 1.0
F F28 1 0.64085067 0.67483633 0.91655433 1.0
F F29 1 0.29934767 0.30751733 0.75011233 1.0
| [
[
0.9165420238514616,
0.6323921215858198,
3.9605156532417625
],
[
5.489482955015997,
3.7876122228895936,
6.794597691079479
],
[
4.136466419229401,
2.854063105292941,
3.64446148235299
],
[
2.269558559638057,
1.565941239182472,
7.110651861968251
],
[
... | [
[
4.72786124272687,
0,
2.5464509771606214
],
[
1.678163736140588,
4.420004344475413,
2.5464509771606214
],
[
0,
0,
5.66221139
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.006984 | 3.7857 | 0.040389 | 148 | 148 | [
"F",
"Li",
"Mn"
] |
mp-998620 | mp-998620 | RbSnF3 | # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76606495
_cell_length_b 6.76606495
_cell_length_c 6.76606486
_cell_angle_alpha 61.64227895
_cell_angle_beta 61.64227895
_cell_angle_gamma 61.64227265
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnF3
_chemical_formula_sum 'Rb2 Sn2 F6'
_cell_volume 227.09114222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12560300 0.12560300 0.12560300 1
Rb Rb1 1 0.87439700 0.87439700 0.87439700 1
Sn Sn2 1 0.35626300 0.35626300 0.35626300 1
Sn Sn3 1 0.64373700 0.64373700 0.64373700 1
F F4 1 0.04788300 0.25094900 0.52470800 1
F F5 1 0.25094900 0.52470800 0.04788300 1
F F6 1 0.52470800 0.04788300 0.25094900 1
F F7 1 0.95211700 0.74905100 0.47529200 1
F F8 1 0.47529200 0.95211700 0.74905100 1
F F9 1 0.74905100 0.47529200 0.95211700 1
| # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93331830
_cell_length_b 6.93331830
_cell_length_c 16.36471810
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnF3
_chemical_formula_sum 'Rb6 Sn6 F18'
_cell_volume 681.27340751
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.79226967 1.0
Rb Rb1 1 0.33333333 0.66666667 0.54106367 1.0
Rb Rb2 1 0.00000000 0.00000000 0.12560300 1.0
Rb Rb3 1 0.00000000 0.00000000 0.87439700 1.0
Rb Rb4 1 0.66666667 0.33333333 0.45893633 1.0
Rb Rb5 1 0.66666667 0.33333333 0.20773033 1.0
Sn Sn6 1 0.33333333 0.66666667 0.02292967 1.0
Sn Sn7 1 0.33333333 0.66666667 0.31040367 1.0
Sn Sn8 1 0.00000000 0.00000000 0.35626300 1.0
Sn Sn9 1 0.00000000 0.00000000 0.64373700 1.0
Sn Sn10 1 0.66666667 0.33333333 0.68959633 1.0
Sn Sn11 1 0.66666667 0.33333333 0.97707033 1.0
F F12 1 0.10670300 0.41647200 0.94118000 1.0
F F13 1 0.30976900 0.89329700 0.94118000 1.0
F F14 1 0.58352800 0.69023100 0.94118000 1.0
F F15 1 0.55996367 0.91686133 0.39215333 1.0
F F16 1 0.08313867 0.64310233 0.39215333 1.0
F F17 1 0.35689767 0.44003633 0.39215333 1.0
F F18 1 0.77336967 0.74980533 0.27451333 1.0
F F19 1 0.97643567 0.22663033 0.27451333 1.0
F F20 1 0.25019467 0.02356433 0.27451333 1.0
F F21 1 0.22663033 0.25019467 0.72548667 1.0
F F22 1 0.74980533 0.97643567 0.72548667 1.0
F F23 1 0.02356433 0.77336967 0.72548667 1.0
F F24 1 0.44003633 0.08313867 0.60784667 1.0
F F25 1 0.64310233 0.55996367 0.60784667 1.0
F F26 1 0.91686133 0.35689767 0.60784667 1.0
F F27 1 0.89329700 0.58352800 0.05882000 1.0
F F28 1 0.41647200 0.30976900 0.05882000 1.0
F F29 1 0.69023100 0.10670300 0.05882000 1.0
| [
[
6.882813505141682,
4.928947679467648,
11.536346327466726
],
[
0.9886836582082404,
0.7080200588338879,
1.657141673368964
],
[
5.067173969443389,
3.628724700951016,
8.493136385193965
],
[
2.8043231939065336,
2.008243037350521,
4.7003516156417255
],
[
... | [
[
5.954132417891036,
0,
3.213711570417845
],
[
1.917364745458886,
5.636967738301536,
3.213711570417845
],
[
0,
0,
6.76606486
]
] | [
37,
37,
50,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.773164 | 4.0427 | 0.012824 | 148 | 148 | [
"F",
"Rb",
"Sn"
] |
mp-1219190 | mp-1219190 | Sm3HoS4 | # generated using pymatgen
data_Sm3HoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27383922
_cell_length_b 13.27383922
_cell_length_c 13.27383829
_cell_angle_alpha 17.16846278
_cell_angle_beta 17.16846278
_cell_angle_gamma 17.16846315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3HoS4
_chemical_formula_sum 'Sm3 Ho1 S4'
_cell_volume 177.80236319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25071900 0.25071900 0.25071900 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Sm Sm2 1 0.74928100 0.74928100 0.74928100 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.37236600 0.37236600 0.37236600 1
S S5 1 0.12467700 0.12467700 0.12467700 1
S S6 1 0.62763400 0.62763400 0.62763400 1
S S7 1 0.87532300 0.87532300 0.87532300 1
| # generated using pymatgen
data_Sm3HoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96259189
_cell_length_b 3.96259189
_cell_length_c 39.22558849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3HoS4
_chemical_formula_sum 'Sm9 Ho3 S12'
_cell_volume 533.40709963
_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
Sm Sm0 1 0.00000000 0.00000000 0.25071900 1.0
Sm Sm1 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm2 1 0.66666667 0.33333333 0.08261433 1.0
Sm Sm3 1 0.66666667 0.33333333 0.58405233 1.0
Sm Sm4 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm5 1 0.33333333 0.66666667 0.41594767 1.0
Sm Sm6 1 0.33333333 0.66666667 0.91738567 1.0
Sm Sm7 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm8 1 0.00000000 0.00000000 0.74928100 1.0
Ho Ho9 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho10 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho11 1 0.33333333 0.66666667 0.66666667 1.0
S S12 1 0.33333333 0.66666667 0.03903267 1.0
S S13 1 0.00000000 0.00000000 0.12467700 1.0
S S14 1 0.33333333 0.66666667 0.29430067 1.0
S S15 1 0.66666667 0.33333333 0.20865633 1.0
S S16 1 0.00000000 0.00000000 0.37236600 1.0
S S17 1 0.66666667 0.33333333 0.45801033 1.0
S S18 1 0.00000000 0.00000000 0.62763400 1.0
S S19 1 0.33333333 0.66666667 0.54198967 1.0
S S20 1 0.66666667 0.33333333 0.70569933 1.0
S S21 1 0.33333333 0.66666667 0.79134367 1.0
S S22 1 0.66666667 0.33333333 0.96096733 1.0
S S23 1 0.00000000 0.00000000 0.87532300 1.0
| [
[
1.462358422752215,
0.8571198351925813,
3.5864125801877744
],
[
2.9163294819144436,
1.7093236555517952,
7.228387435953827
],
[
4.370300541076673,
2.5615274759110087,
10.870362291719879
],
[
0,
0,
0
],
[
2.1718838877251074,
1.2729880246463994,
... | [
[
3.9182009705608247,
0,
0.5914682909538272
],
[
1.914457993268063,
3.418647311103591,
0.5914682909538274
],
[
0,
0,
13.27383829
]
] | [
62,
62,
62,
67,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.264623 | 0 | 0 | 166 | 166 | [
"Ho",
"S",
"Sm"
] |
mp-1078167 | mp-1078167 | PrIn5Co | # generated using pymatgen
data_PrIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65066600
_cell_length_b 4.65066600
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIn5Co
_chemical_formula_sum 'Pr1 In5 Co1'
_cell_volume 164.42929300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69073600 1
In In3 1 0.00000000 0.50000000 0.69073600 1
In In4 1 0.50000000 0.00000000 0.30926400 1
In In5 1 0.00000000 0.50000000 0.30926400 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_PrIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65066600
_cell_length_b 4.65066600
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIn5Co
_chemical_formula_sum 'Pr1 In5 Co1'
_cell_volume 164.42929300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69073600 1.0
In In3 1 0.00000000 0.50000000 0.69073600 1.0
In In4 1 0.50000000 0.00000000 0.30926400 1.0
In In5 1 0.00000000 0.50000000 0.30926400 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.325333,
2.325333,
2.847711615401712e-16
],
[
2.325333,
0,
5.251229262848001
],
[
-1.423855807700856e-16,
2.325333,
5.251229262848001
],
[
2.325333,
0,
2.351138737152
],
[
-1.423855807700856e-16,
2.325333,
2.... | [
[
4.650666,
0,
2.847711615401712e-16
],
[
-2.847711615401712e-16,
4.650666,
2.847711615401712e-16
],
[
0,
0,
7.602368
]
] | [
59,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.26432 | 0 | 0.006889 | 123 | 123 | [
"Co",
"In",
"Pr"
] |
mp-997086 | mp-997086 | SrAgO2 | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04809600
_cell_length_b 6.04809600
_cell_length_c 3.64719007
_cell_angle_alpha 89.50893335
_cell_angle_beta 89.50893335
_cell_angle_gamma 105.78868782
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr2 Ag2 O4'
_cell_volume 128.36589300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.28096400 0.71903600 0.50000000 1
O O5 1 0.71903600 0.28096400 0.50000000 1
O O6 1 0.24933300 0.24933300 0.79056700 1
O O7 1 0.75066700 0.75066700 0.20943300 1
| # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29747200
_cell_length_b 9.64700800
_cell_length_c 3.64719007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.81400293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr4 Ag4 O8'
_cell_volume 256.73178608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.00000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.00000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.00000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.21903600 0.50000000 1.0
O O9 1 0.50000000 0.78096400 0.50000000 1.0
O O10 1 0.75066700 0.00000000 0.79056700 1.0
O O11 1 0.24933300 0.00000000 0.20943300 1.0
O O12 1 0.00000000 0.71903600 0.50000000 1.0
O O13 1 0.00000000 0.28096400 0.50000000 1.0
O O14 1 0.25066700 0.50000000 0.79056700 1.0
O O15 1 0.74933300 0.50000000 0.20943300 1.0
| [
[
0.032971222677019525,
2.9097691116933477,
-0.8228140260195425
],
[
0.06594244535403905,
5.8195382233866955,
1.3784199479609152
],
[
1.8235280571251626,
0,
0.015629349122115204
],
[
1.8564992798021822,
2.9097691116933477,
2.2168633231025727
],
[
1... | [
[
3.6470561142503253,
0,
0.03125869824423041
],
[
0.06594244535403905,
5.8195382233866955,
-1.645628052039085
],
[
0,
0,
6.048096
]
] | [
38,
38,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.829447 | 0.7428 | 0 | 12 | 12 | [
"Sr",
"Ag",
"O"
] |
mp-1079976 | mp-1079976 | TmNiGe2 | # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56729552
_cell_length_b 8.56729552
_cell_length_c 4.17172100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.81666429
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiGe2
_chemical_formula_sum 'Tm2 Ni2 Ge4'
_cell_volume 139.88338602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89206300 0.10793700 0.25000000 1
Tm Tm1 1 0.10793700 0.89206300 0.75000000 1
Ni Ni2 1 0.67725100 0.32274900 0.25000000 1
Ni Ni3 1 0.32274900 0.67725100 0.75000000 1
Ge Ge4 1 0.54052700 0.45947300 0.25000000 1
Ge Ge5 1 0.45947300 0.54052700 0.75000000 1
Ge Ge6 1 0.25307700 0.74692300 0.25000000 1
Ge Ge7 1 0.74692300 0.25307700 0.75000000 1
| # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02664200
_cell_length_b 16.65474000
_cell_length_c 4.17172100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiGe2
_chemical_formula_sum 'Tm4 Ni4 Ge8'
_cell_volume 279.76677187
_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 0.50000000 0.60793700 0.25000000 1.0
Tm Tm1 1 0.00000000 0.89206300 0.75000000 1.0
Tm Tm2 1 0.00000000 0.10793700 0.25000000 1.0
Tm Tm3 1 0.50000000 0.39206300 0.75000000 1.0
Ni Ni4 1 0.50000000 0.82274900 0.25000000 1.0
Ni Ni5 1 0.00000000 0.67725100 0.75000000 1.0
Ni Ni6 1 0.00000000 0.32274900 0.25000000 1.0
Ni Ni7 1 0.50000000 0.17725100 0.75000000 1.0
Ge Ge8 1 0.50000000 0.95947300 0.25000000 1.0
Ge Ge9 1 0.00000000 0.54052700 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74692300 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75307700 0.75000000 1.0
Ge Ge12 1 0.00000000 0.45947300 0.25000000 1.0
Ge Ge13 1 0.50000000 0.04052700 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24692300 0.25000000 1.0
Ge Ge15 1 0.00000000 0.25307700 0.75000000 1.0
| [
[
3.4914245336890777,
1.0429302499999997,
5.873712109644072
],
[
0.42245210247796194,
3.1287907499999994,
1.7473194612049727
],
[
2.6506768657207638,
1.0429302499999997,
2.396265190604606
],
[
1.2631997704462763,
3.1287907499999994,
5.2247663802444375
],... | [
[
3.913876636167039,
0,
-0.946263949150956
],
[
6.708639028231666e-16,
4.171721,
2.5544423847928975e-16
],
[
0,
0,
8.56729552
]
] | [
69,
69,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.648705 | 0 | 0.031187 | 63 | 63 | [
"Ge",
"Ni",
"Tm"
] |
mp-22497 | mp-22497 | HoSiRu | # generated using pymatgen
data_HoSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094300
_cell_length_b 6.97179800
_cell_length_c 7.10244300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiRu
_chemical_formula_sum 'Ho4 Si4 Ru4'
_cell_volume 213.95926128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.98647000 0.81298800 1
Ho Ho1 1 0.75000000 0.01353000 0.18701200 1
Ho Ho2 1 0.25000000 0.48647000 0.68701200 1
Ho Ho3 1 0.75000000 0.51353000 0.31298800 1
Si Si4 1 0.25000000 0.30344700 0.10613100 1
Si Si5 1 0.75000000 0.69655300 0.89386900 1
Si Si6 1 0.25000000 0.80344700 0.39386900 1
Si Si7 1 0.75000000 0.19655300 0.60613100 1
Ru Ru8 1 0.75000000 0.84662400 0.56700200 1
Ru Ru9 1 0.25000000 0.15337600 0.43299800 1
Ru Ru10 1 0.75000000 0.34662400 0.93299800 1
Ru Ru11 1 0.25000000 0.65337600 0.06700200 1
| # generated using pymatgen
data_HoSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094300
_cell_length_b 6.97179800
_cell_length_c 7.10244300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiRu
_chemical_formula_sum 'Ho4 Si4 Ru4'
_cell_volume 213.95926128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.98647000 0.18701200 1.0
Ho Ho1 1 0.75000000 0.01353000 0.81298800 1.0
Ho Ho2 1 0.25000000 0.48647000 0.31298800 1.0
Ho Ho3 1 0.75000000 0.51353000 0.68701200 1.0
Si Si4 1 0.25000000 0.30344700 0.89386900 1.0
Si Si5 1 0.75000000 0.69655300 0.10613100 1.0
Si Si6 1 0.25000000 0.80344700 0.60613100 1.0
Si Si7 1 0.75000000 0.19655300 0.39386900 1.0
Ru Ru8 1 0.75000000 0.84662400 0.43299800 1.0
Ru Ru9 1 0.25000000 0.15337600 0.56700200 1.0
Ru Ru10 1 0.75000000 0.34662400 0.06700200 1.0
Ru Ru11 1 0.25000000 0.65337600 0.93299800 1.0
| [
[
1.0802357499999995,
6.877469573059999,
5.7742009296840004
],
[
3.24070725,
0.09432842694,
1.3282420703160003
],
[
1.0802357499999997,
3.39157057306,
4.879463570316
],
[
3.24070725,
3.58022742694,
2.2229794296840004
],
[
1.0802357499999997,
2.... | [
[
4.320943,
0,
2.645814507124081e-16
],
[
-4.268995052500959e-16,
6.971798,
4.268995052500959e-16
],
[
0,
0,
7.102443
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.819178 | 0 | 0 | 62 | 62 | [
"Ho",
"Ru",
"Si"
] |
mp-561182 | mp-561182 | Ba4Tl2Cu2HgO10 | # generated using pymatgen
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.93821717
_cell_length_b 21.93821717
_cell_length_c 21.93821717
_cell_angle_alpha 169.74654220
_cell_angle_beta 169.74654220
_cell_angle_gamma 14.52006133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Tl2Cu2HgO10
_chemical_formula_sum 'Ba4 Tl2 Cu2 Hg1 O10'
_cell_volume 334.53706061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34196300 0.34196300 0.00000000 1
Ba Ba1 1 0.56909500 0.56909500 0.00000000 1
Ba Ba2 1 0.43090500 0.43090500 0.00000000 1
Ba Ba3 1 0.65803700 0.65803700 0.00000000 1
Tl Tl4 1 0.22390700 0.22390700 0.00000000 1
Tl Tl5 1 0.77609300 0.77609300 0.00000000 1
Cu Cu6 1 0.11392500 0.11392500 0.00000000 1
Cu Cu7 1 0.88607500 0.88607500 0.00000000 1
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.38670100 0.88670100 0.50000000 1
O O10 1 0.95369800 0.95369800 0.00000000 1
O O11 1 0.72842100 0.72842100 0.00000000 1
O O12 1 0.04630200 0.04630200 0.00000000 1
O O13 1 0.82268600 0.82268600 0.00000000 1
O O14 1 0.61329900 0.11329900 0.50000000 1
O O15 1 0.88670100 0.38670100 0.50000000 1
O O16 1 0.27157900 0.27157900 0.00000000 1
O O17 1 0.17731400 0.17731400 0.00000000 1
O O18 1 0.11329900 0.61329900 0.50000000 1
| # generated using pymatgen
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92075200
_cell_length_b 3.92075200
_cell_length_c 43.52466999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Tl2Cu2HgO10
_chemical_formula_sum 'Ba8 Tl4 Cu4 Hg2 O20'
_cell_volume 669.07412033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65803700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.93090500 1.0
Ba Ba2 1 0.00000000 0.00000000 0.56909500 1.0
Ba Ba3 1 0.50000000 0.50000000 0.84196300 1.0
Ba Ba4 1 0.50000000 0.50000000 0.15803700 1.0
Ba Ba5 1 0.00000000 0.00000000 0.43090500 1.0
Ba Ba6 1 0.50000000 0.50000000 0.06909500 1.0
Ba Ba7 1 0.00000000 0.00000000 0.34196300 1.0
Tl Tl8 1 0.00000000 0.00000000 0.77609300 1.0
Tl Tl9 1 0.50000000 0.50000000 0.72390700 1.0
Tl Tl10 1 0.50000000 0.50000000 0.27609300 1.0
Tl Tl11 1 0.00000000 0.00000000 0.22390700 1.0
Cu Cu12 1 0.00000000 0.00000000 0.88607500 1.0
Cu Cu13 1 0.50000000 0.50000000 0.61392500 1.0
Cu Cu14 1 0.50000000 0.50000000 0.38607500 1.0
Cu Cu15 1 0.00000000 0.00000000 0.11392500 1.0
Hg Hg16 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.00000000 0.50000000 0.61329900 1.0
O O19 1 0.50000000 0.50000000 0.54630200 1.0
O O20 1 0.50000000 0.50000000 0.77157900 1.0
O O21 1 0.00000000 0.00000000 0.95369800 1.0
O O22 1 0.50000000 0.50000000 0.67731400 1.0
O O23 1 0.50000000 0.00000000 0.88670100 1.0
O O24 1 0.50000000 0.00000000 0.61329900 1.0
O O25 1 0.00000000 0.00000000 0.72842100 1.0
O O26 1 0.00000000 0.00000000 0.82268600 1.0
O O27 1 0.00000000 0.50000000 0.88670100 1.0
O O28 1 0.50000000 0.00000000 0.11329900 1.0
O O29 1 0.00000000 0.00000000 0.04630200 1.0
O O30 1 0.00000000 0.00000000 0.27157900 1.0
O O31 1 0.50000000 0.50000000 0.45369800 1.0
O O32 1 0.00000000 0.00000000 0.17731400 1.0
O O33 1 0.00000000 0.50000000 0.38670100 1.0
O O34 1 0.00000000 0.50000000 0.11329900 1.0
O O35 1 0.50000000 0.50000000 0.22842100 1.0
O O36 1 0.50000000 0.50000000 0.32268600 1.0
O O37 1 0.50000000 0.00000000 0.38670100 1.0
| [
[
1.324639483971464,
1.3353451580073958,
14.76450072005837
],
[
2.2044657086607033,
2.222282096882466,
2.632872501343443
],
[
1.669168234109315,
1.682658373306986,
18.604636123723186
],
[
2.548994458798555,
2.5695953121820567,
6.473007905008258
],
[
... | [
[
3.905066979114569,
0,
-0.35035427255678764
],
[
-0.031433036344550386,
3.904940470189452,
-0.35035427237658534
],
[
0,
0,
21.93821717
]
] | [
56,
56,
56,
56,
81,
81,
29,
29,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.858851 | 0 | 0.012531 | 139 | 139 | [
"Ba",
"Cu",
"Hg",
"O",
"Tl"
] |
mp-1104841 | mp-1104841 | Ca2Ni10H | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94198901
_cell_length_b 5.02683344
_cell_length_c 7.81957700
_cell_angle_alpha 89.99895449
_cell_angle_beta 90.00135385
_cell_angle_gamma 119.41993377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni10H
_chemical_formula_sum 'Ca2 Ni10 H1'
_cell_volume 169.20730559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00342700 0.99999400 0.99713800 1
Ca Ca1 1 0.00348800 0.99999500 0.49683600 1
Ni Ni2 1 0.31908600 0.63131400 0.99848700 1
Ni Ni3 1 0.68776100 0.36866400 0.99848500 1
Ni Ni4 1 0.50356600 0.00001100 0.75034800 1
Ni Ni5 1 0.50355000 0.50006400 0.74170900 1
Ni Ni6 1 0.00346300 0.49997000 0.74170200 1
Ni Ni7 1 0.34358300 0.68027300 0.49738500 1
Ni Ni8 1 0.66330100 0.31971400 0.49736400 1
Ni Ni9 1 0.50354800 0.00002300 0.24296000 1
Ni Ni10 1 0.50360800 0.50008500 0.25297300 1
Ni Ni11 1 0.00348200 0.49991000 0.25298200 1
H H12 1 0.50323700 0.99998300 0.97313000 1
| # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94198901
_cell_length_b 8.75717656
_cell_length_c 7.81957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni10H
_chemical_formula_sum 'Ca4 Ni20 H2'
_cell_volume 338.41463946
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99713800 1.0
Ca Ca1 1 0.50000000 0.50000000 0.49683600 1.0
Ca Ca2 1 0.00000000 0.00000000 0.99713800 1.0
Ca Ca3 1 0.00000000 0.00000000 0.49683600 1.0
Ni Ni4 1 0.00000000 0.31566550 0.99848700 1.0
Ni Ni5 1 0.50000000 0.18433450 0.99848700 1.0
Ni Ni6 1 0.50000000 0.00000000 0.75034800 1.0
Ni Ni7 1 0.25000000 0.25000000 0.74170900 1.0
Ni Ni8 1 0.75000000 0.25000000 0.74170900 1.0
Ni Ni9 1 0.00000000 0.34014500 0.49738500 1.0
Ni Ni10 1 0.50000000 0.15985500 0.49738500 1.0
Ni Ni11 1 0.50000000 0.00000000 0.24296000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.25297300 1.0
Ni Ni13 1 0.75000000 0.25000000 0.25297300 1.0
Ni Ni14 1 0.50000000 0.81566550 0.99848700 1.0
Ni Ni15 1 0.00000000 0.68433450 0.99848700 1.0
Ni Ni16 1 0.00000000 0.50000000 0.75034800 1.0
Ni Ni17 1 0.75000000 0.75000000 0.74170900 1.0
Ni Ni18 1 0.25000000 0.75000000 0.74170900 1.0
Ni Ni19 1 0.50000000 0.84014500 0.49738500 1.0
Ni Ni20 1 0.00000000 0.65985500 0.49738500 1.0
Ni Ni21 1 0.00000000 0.50000000 0.24296000 1.0
Ni Ni22 1 0.75000000 0.75000000 0.25297300 1.0
Ni Ni23 1 0.25000000 0.75000000 0.25297300 1.0
H H24 1 0.00000000 0.50000000 0.97313000 1.0
H H25 1 0.50000000 0.00000000 0.97313000 1.0
| [
[
7.394252903589922,
4.37856164812813,
0.022171527556583512
],
[
7.393953911475302,
4.37856602671605,
3.9343215468421264
],
[
4.923919443355658,
2.764263853909486,
0.011693597381105009
],
[
2.453392350386278,
1.6142277368119298,
0.011776380795451999
],
... | [
[
4.941989008620355,
0,
-0.00011677495057075299
],
[
2.4692149065915485,
4.378587919655648,
-0.00009172760496808241
],
[
0,
0,
7.819577
]
] | [
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1
] | [
1,
1,
1
] | -0.130579 | 0 | 0.027294 | 35 | 35 | [
"Ca",
"H",
"Ni"
] |
mp-1055932 | mp-1055932 | Sc | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21643650
_cell_length_b 3.27747653
_cell_length_c 3.29104742
_cell_angle_alpha 119.41251872
_cell_angle_beta 59.42934114
_cell_angle_gamma 89.17378792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc1
_cell_volume 24.35331188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99991700 0.00003300 0.00001700 1
| # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30222517
_cell_length_b 3.30222517
_cell_length_c 7.77620560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc3
_cell_volume 73.43645987
_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 0.33333333 0.66666667 0.66666667 1.0
Sc Sc1 1 1.00000000 1.00000000 0.00000000 1.0
Sc Sc2 1 0.66666667 0.33333333 0.33333333 1.0
| [
[
0.00015015246890894433,
0.00017737066963950302,
3.2263879908287105
]
] | [
[
2.8087760481112403,
0,
1.5373144612291587
],
[
0.8706493836540544,
2.6874343884723704,
1.5378978564687582
],
[
0,
0,
3.2262873787910236
]
] | [
21
] | [
1,
1,
1
] | 0.052475 | 0 | 0.052475 | 166 | 166 | [
"Sc"
] |
mp-22260 | mp-22260 | Y(MnSn)6 | # generated using pymatgen
data_Y(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46017366
_cell_length_b 5.46017366
_cell_length_c 9.00659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnSn)6
_chemical_formula_sum 'Y1 Mn6 Sn6'
_cell_volume 232.54339158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.75147400 1
Mn Mn2 1 0.00000000 0.50000000 0.24852600 1
Mn Mn3 1 0.50000000 0.00000000 0.24852600 1
Mn Mn4 1 0.50000000 0.50000000 0.24852600 1
Mn Mn5 1 0.50000000 0.50000000 0.75147400 1
Mn Mn6 1 0.00000000 0.50000000 0.75147400 1
Sn Sn7 1 0.33333300 0.66666700 0.50000000 1
Sn Sn8 1 0.66666700 0.33333300 0.50000000 1
Sn Sn9 1 0.33333300 0.66666700 0.00000000 1
Sn Sn10 1 0.66666700 0.33333300 0.00000000 1
Sn Sn11 1 0.00000000 0.00000000 0.33361200 1
Sn Sn12 1 0.00000000 0.00000000 0.66638800 1
| # generated using pymatgen
data_Y(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46017366
_cell_length_b 5.46017366
_cell_length_c 9.00659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnSn)6
_chemical_formula_sum 'Y1 Mn6 Sn6'
_cell_volume 232.54338195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.75147400 1.0
Mn Mn2 1 0.00000000 0.50000000 0.24852600 1.0
Mn Mn3 1 0.50000000 0.00000000 0.24852600 1.0
Mn Mn4 1 0.50000000 0.50000000 0.24852600 1.0
Mn Mn5 1 0.50000000 0.50000000 0.75147400 1.0
Mn Mn6 1 0.00000000 0.50000000 0.75147400 1.0
Sn Sn7 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn8 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn9 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn10 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.33361200 1.0
Sn Sn12 1 0.00000000 0.00000000 0.66638800 1.0
| [
[
0,
0,
0
],
[
1.3650435000064094,
2.3643245002388524,
2.2383720348660012
],
[
-1.3650435000064098,
2.3643245002388524,
6.768218965134
],
[
1.3650435000064094,
2.3643245002388524,
6.768218965134001
],
[
2.7300870000128192,
2.321709885363067e-16... | [
[
5.4601740000256385,
0,
1.5467414092535708e-15
],
[
-2.7300870000128197,
4.728649000477705,
3.343392097753844e-16
],
[
0,
0,
9.006591
]
] | [
39,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.142049 | 0 | 0 | 191 | 191 | [
"Y",
"Mn",
"Sn"
] |
mp-2142 | mp-2142 | Te2Os | # generated using pymatgen
data_Te2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47121200
_cell_length_b 6.47121200
_cell_length_c 6.47121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Os
_chemical_formula_sum 'Te8 Os4'
_cell_volume 270.99225775
_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
Te Te0 1 0.37214700 0.12785300 0.87214700 1
Te Te1 1 0.12785300 0.87214700 0.37214700 1
Te Te2 1 0.87214700 0.37214700 0.12785300 1
Te Te3 1 0.62785300 0.62785300 0.62785300 1
Te Te4 1 0.37214700 0.37214700 0.37214700 1
Te Te5 1 0.12785300 0.62785300 0.87214700 1
Te Te6 1 0.87214700 0.12785300 0.62785300 1
Te Te7 1 0.62785300 0.87214700 0.12785300 1
Os Os8 1 0.00000000 0.50000000 0.50000000 1
Os Os9 1 0.50000000 0.50000000 0.00000000 1
Os Os10 1 0.50000000 0.00000000 0.50000000 1
Os Os11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Te2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47121200
_cell_length_b 6.47121200
_cell_length_c 6.47121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Os
_chemical_formula_sum 'Te8 Os4'
_cell_volume 270.99225775
_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
Te Te0 1 0.37214700 0.12785300 0.87214700 1.0
Te Te1 1 0.12785300 0.87214700 0.37214700 1.0
Te Te2 1 0.87214700 0.37214700 0.12785300 1.0
Te Te3 1 0.62785300 0.62785300 0.62785300 1.0
Te Te4 1 0.37214700 0.37214700 0.37214700 1.0
Te Te5 1 0.12785300 0.62785300 0.87214700 1.0
Te Te6 1 0.87214700 0.12785300 0.62785300 1.0
Te Te7 1 0.62785300 0.87214700 0.12785300 1.0
Os Os8 1 0.00000000 0.50000000 0.50000000 1.0
Os Os9 1 0.50000000 0.50000000 0.00000000 1.0
Os Os10 1 0.50000000 0.00000000 0.50000000 1.0
Os Os11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.408242132164,
0.827363867836,
5.643848132164001
],
[
0.8273638678359997,
5.643848132164001,
2.4082421321640006
],
[
5.643848132164001,
2.408242132164,
0.8273638678360005
],
[
4.062969867836,
4.062969867836,
4.062969867836001
],
[
2.408242132164... | [
[
6.471212,
0,
3.962474531201971e-16
],
[
-3.962474531201971e-16,
6.471212,
3.962474531201971e-16
],
[
0,
0,
6.471212
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.353826 | 0.5231 | 0 | 205 | 205 | [
"Te",
"Os"
] |
mp-1186630 | mp-1186630 | PmPrZn2 | # generated using pymatgen
data_PmPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20986094
_cell_length_b 5.20986094
_cell_length_c 5.20986094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPrZn2
_chemical_formula_sum 'Pm1 Pr1 Zn2'
_cell_volume 99.99157208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PmPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36785600
_cell_length_b 7.36785600
_cell_length_c 7.36785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPrZn2
_chemical_formula_sum 'Pm4 Pr4 Zn8'
_cell_volume 399.96628823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.0079146161495167,
2.1269168223094552,
5.20986094
],
[
0,
0,
0
],
[
4.511871924224275,
3.1903752334641826,
7.81479141
],
[
1.5039573080747584,
1.0634584111547276,
2.60493047
]
] | [
[
4.511871924224276,
0,
2.6049304699999998
],
[
1.503957308074758,
4.2538336446189104,
2.6049304699999998
],
[
0,
0,
5.20986094
]
] | [
61,
59,
30,
30
] | [
1,
1,
1
] | -0.316053 | 0 | 0 | 225 | 225 | [
"Pm",
"Pr",
"Zn"
] |
mp-774697 | mp-774697 | Li8NbO6 | # generated using pymatgen
data_Li8NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43109000
_cell_length_b 5.53880111
_cell_length_c 6.02557412
_cell_angle_alpha 91.02631421
_cell_angle_beta 115.88994205
_cell_angle_gamma 119.18760976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8NbO6
_chemical_formula_sum 'Li8 Nb1 O6'
_cell_volume 136.07402928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86932800 0.76413900 0.36187300 1
Li Li1 1 0.41197400 0.89887800 0.64483000 1
Li Li2 1 0.73605100 0.50319400 0.63489700 1
Li Li3 1 0.29810100 0.63664700 0.96701600 1
Li Li4 1 0.70189900 0.36335300 0.03298400 1
Li Li5 1 0.26394900 0.49680600 0.36510300 1
Li Li6 1 0.58802600 0.10112200 0.35517000 1
Li Li7 1 0.13067200 0.23586100 0.63812700 1
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.13194500 0.90563100 0.75583600 1
O O10 1 0.15414200 0.76277700 0.24384800 1
O O11 1 0.48121200 0.38914100 0.24176100 1
O O12 1 0.51878800 0.61085900 0.75823900 1
O O13 1 0.84585800 0.23722300 0.75615200 1
O O14 1 0.86805500 0.09436900 0.24416400 1
| # generated using pymatgen
data_Li8NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43109000
_cell_length_b 5.53880111
_cell_length_c 6.02557412
_cell_angle_alpha 91.02631421
_cell_angle_beta 115.88994205
_cell_angle_gamma 119.18760976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8NbO6
_chemical_formula_sum 'Li8 Nb1 O6'
_cell_volume 136.07402921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86932800 0.76413900 0.36187300 1.0
Li Li1 1 0.41197400 0.89887800 0.64483000 1.0
Li Li2 1 0.73605100 0.50319400 0.63489700 1.0
Li Li3 1 0.29810100 0.63664700 0.96701600 1.0
Li Li4 1 0.70189900 0.36335300 0.03298400 1.0
Li Li5 1 0.26394900 0.49680600 0.36510300 1.0
Li Li6 1 0.58802600 0.10112200 0.35517000 1.0
Li Li7 1 0.13067200 0.23586100 0.63812700 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.13194500 0.90563100 0.75583600 1.0
O O10 1 0.15414200 0.76277700 0.24384800 1.0
O O11 1 0.48121200 0.38914100 0.24176100 1.0
O O12 1 0.51878800 0.61085900 0.75823900 1.0
O O13 1 0.84585800 0.23722300 0.75615200 1.0
O O14 1 0.86805500 0.09436900 0.24416400 1.0
| [
[
1.916445203070785,
3.531800008382319,
0.04311350327344029
],
[
-0.7292201465370943,
4.154554770708839,
2.8193177109588046
],
[
2.0612949465376467,
2.325729446367654,
2.0301879241514946
],
[
-0.4856394636023755,
2.942540401597848,
5.056733331692522
],
... | [
[
4.885995627997767,
0,
-2.371452152434602
],
[
-3.050606766864743,
4.621933978480772,
-0.09920881342485065
],
[
0,
0,
6.02557412
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.260508 | 0 | 0.068263 | 2 | 2 | [
"Li",
"Nb",
"O"
] |
mp-1079182 | mp-1079182 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53443900
_cell_length_b 5.53443900
_cell_length_c 3.94175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al2 Pt6'
_cell_volume 120.73595369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.50000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Pt Pt2 1 0.76308600 0.26308600 0.00000000 1
Pt Pt3 1 0.23691400 0.73691400 0.00000000 1
Pt Pt4 1 0.26308600 0.23691400 0.00000000 1
Pt Pt5 1 0.73691400 0.76308600 0.00000000 1
Pt Pt6 1 0.50000000 0.50000000 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53443900
_cell_length_b 5.53443900
_cell_length_c 3.94175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al2 Pt6'
_cell_volume 120.73595369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.50000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.26308600 0.76308600 0.00000000 1.0
Pt Pt3 1 0.73691400 0.23691400 0.00000000 1.0
Pt Pt4 1 0.23691400 0.26308600 0.00000000 1.0
Pt Pt5 1 0.76308600 0.73691400 0.00000000 1.0
Pt Pt6 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.9708765,
9.443435811198791e-33,
2.7672195
],
[
1.9708764999999997,
2.7672195,
2.9012470502264387e-16
],
[
-2.585996584470901e-16,
4.223252918754,
1.456033418754
],
[
-8.028699187422378e-17,
1.3111860812460001,
4.078405581246
],
[
-8.91563332864... | [
[
3.941753,
0,
2.4136275972397386e-16
],
[
-3.3888665032131393e-16,
5.534439,
3.3888665032131393e-16
],
[
0,
0,
5.534439
]
] | [
13,
13,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.679156 | 0 | 0.013529 | 127 | 127 | [
"Al",
"Pt"
] |
mp-777459 | mp-777459 | Li3FeF6 | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04126360
_cell_length_b 6.04126360
_cell_length_c 6.04126391
_cell_angle_alpha 91.23840368
_cell_angle_beta 91.23840368
_cell_angle_gamma 91.23840054
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li6 Fe2 F12'
_cell_volume 220.33043221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75147800 0.93863000 0.44679800 1
Li Li1 1 0.06137000 0.55320200 0.24852200 1
Li Li2 1 0.55320200 0.24852200 0.06137000 1
Li Li3 1 0.44679800 0.75147800 0.93863000 1
Li Li4 1 0.93863000 0.44679800 0.75147800 1
Li Li5 1 0.24852200 0.06137000 0.55320200 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.69504800 0.92139700 0.07246300 1
F F9 1 0.07860300 0.92753700 0.30495200 1
F F10 1 0.40138100 0.54858600 0.19484200 1
F F11 1 0.92753700 0.30495200 0.07860300 1
F F12 1 0.45141400 0.80515800 0.59861900 1
F F13 1 0.80515800 0.59861900 0.45141400 1
F F14 1 0.19484200 0.40138100 0.54858600 1
F F15 1 0.54858600 0.19484200 0.40138100 1
F F16 1 0.07246300 0.69504800 0.92139700 1
F F17 1 0.59861900 0.45141400 0.80515800 1
F F18 1 0.92139700 0.07246300 0.69504800 1
F F19 1 0.30495200 0.07860300 0.92753700 1
| # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63546823
_cell_length_b 8.63546823
_cell_length_c 10.23512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li18 Fe6 F36'
_cell_volume 660.99128563
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.03917600 0.26550400 0.71230200 1.0
Li Li1 1 0.77367200 0.03917600 0.28769800 1.0
Li Li2 1 0.26550400 0.22632800 0.28769800 1.0
Li Li3 1 0.73449600 0.77367200 0.71230200 1.0
Li Li4 1 0.22632800 0.96082400 0.71230200 1.0
Li Li5 1 0.96082400 0.73449600 0.28769800 1.0
Li Li6 1 0.70584267 0.59883733 0.04563533 1.0
Li Li7 1 0.44033867 0.37250933 0.62103133 1.0
Li Li8 1 0.93217067 0.55966133 0.62103133 1.0
Li Li9 1 0.40116267 0.10700533 0.04563533 1.0
Li Li10 1 0.89299467 0.29415733 0.04563533 1.0
Li Li11 1 0.62749067 0.06782933 0.62103133 1.0
Li Li12 1 0.37250933 0.93217067 0.37896867 1.0
Li Li13 1 0.10700533 0.70584267 0.95436467 1.0
Li Li14 1 0.59883733 0.89299467 0.95436467 1.0
Li Li15 1 0.06782933 0.44033867 0.37896867 1.0
Li Li16 1 0.55966133 0.62749067 0.37896867 1.0
Li Li17 1 0.29415733 0.40116267 0.95436467 1.0
Fe Fe18 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe19 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe20 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe21 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe22 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe23 1 0.33333333 0.66666667 0.16666667 1.0
F F24 1 0.13207867 0.49050633 0.56296933 1.0
F F25 1 0.64157233 0.13207867 0.43703067 1.0
F F26 1 0.01977800 0.18676100 0.38160300 1.0
F F27 1 0.49050633 0.35842767 0.43703067 1.0
F F28 1 0.83301700 0.01977800 0.61839700 1.0
F F29 1 0.18676100 0.16698300 0.61839700 1.0
F F30 1 0.81323900 0.83301700 0.38160300 1.0
F F31 1 0.16698300 0.98022200 0.38160300 1.0
F F32 1 0.50949367 0.64157233 0.56296933 1.0
F F33 1 0.98022200 0.81323900 0.61839700 1.0
F F34 1 0.35842767 0.86792133 0.56296933 1.0
F F35 1 0.86792133 0.50949367 0.43703067 1.0
F F36 1 0.79874533 0.82383967 0.89630267 1.0
F F37 1 0.30823900 0.46541200 0.77036400 1.0
F F38 1 0.68644467 0.52009433 0.71493633 1.0
F F39 1 0.15717300 0.69176100 0.77036400 1.0
F F40 1 0.49968367 0.35311133 0.95173033 1.0
F F41 1 0.85342767 0.50031633 0.95173033 1.0
F F42 1 0.47990567 0.16635033 0.71493633 1.0
F F43 1 0.83364967 0.31355533 0.71493633 1.0
F F44 1 0.17616033 0.97490567 0.89630267 1.0
F F45 1 0.64688867 0.14657233 0.95173033 1.0
F F46 1 0.02509433 0.20125467 0.89630267 1.0
F F47 1 0.53458800 0.84282700 0.77036400 1.0
F F48 1 0.46541200 0.15717300 0.22963600 1.0
F F49 1 0.97490567 0.79874533 0.10369733 1.0
F F50 1 0.35311133 0.85342767 0.04826967 1.0
F F51 1 0.82383967 0.02509433 0.10369733 1.0
F F52 1 0.16635033 0.68644467 0.28506367 1.0
F F53 1 0.52009433 0.83364967 0.28506367 1.0
F F54 1 0.14657233 0.49968367 0.04826967 1.0
F F55 1 0.50031633 0.64688867 0.04826967 1.0
F F56 1 0.84282700 0.30823900 0.22963600 1.0
F F57 1 0.31355533 0.47990567 0.28506367 1.0
F F58 1 0.69176100 0.53458800 0.22963600 1.0
F F59 1 0.20125467 0.17616033 0.10369733 1.0
| [
[
0.337508001343818,
1.5006699507503864,
3.301577595176092
],
[
2.573362222638165,
5.667803397175439,
4.358985682082947
],
[
4.479204588515097,
2.6979355254479316,
5.514056188764504
],
[
1.4272281419036406,
3.3404431724153794,
0.26607363346473895
],
[
... | [
[
6.039852492547809,
0,
-0.13056704388537851
],
[
-0.13341976212907228,
6.038378697863311,
-0.13056704388537851
],
[
0,
0,
6.04126391
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.970318 | 3.8156 | 0.01497 | 148 | 148 | [
"F",
"Fe",
"Li"
] |
mp-1220180 | mp-1220180 | NdEuB12 | # generated using pymatgen
data_NdEuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86612816
_cell_length_b 5.86612816
_cell_length_c 5.86612816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEuB12
_chemical_formula_sum 'Nd1 Eu1 B12'
_cell_volume 142.73801165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.39968400 0.10031600 0.10031600 1
B B3 1 0.89968400 0.60031600 0.60031600 1
B B4 1 0.39968400 0.39968400 0.10031600 1
B B5 1 0.89968400 0.89968400 0.60031600 1
B B6 1 0.10031600 0.39968400 0.10031600 1
B B7 1 0.60031600 0.89968400 0.60031600 1
B B8 1 0.10031600 0.10031600 0.39968400 1
B B9 1 0.60031600 0.60031600 0.89968400 1
B B10 1 0.39968400 0.10031600 0.39968400 1
B B11 1 0.89968400 0.60031600 0.89968400 1
B B12 1 0.10031600 0.39968400 0.39968400 1
B B13 1 0.60031600 0.89968400 0.89968400 1
| # generated using pymatgen
data_NdEuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29595800
_cell_length_b 8.29595800
_cell_length_c 8.29595800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEuB12
_chemical_formula_sum 'Nd4 Eu4 B48'
_cell_volume 570.95204712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.50000000 0.00000000 1.0
B B8 1 0.75000000 0.10031600 0.75000000 1.0
B B9 1 0.75000000 0.10031600 0.25000000 1.0
B B10 1 0.89968400 0.25000000 0.75000000 1.0
B B11 1 0.89968400 0.25000000 0.25000000 1.0
B B12 1 0.75000000 0.25000000 0.60031600 1.0
B B13 1 0.75000000 0.25000000 0.10031600 1.0
B B14 1 0.60031600 0.25000000 0.75000000 1.0
B B15 1 0.60031600 0.25000000 0.25000000 1.0
B B16 1 0.75000000 0.25000000 0.89968400 1.0
B B17 1 0.75000000 0.25000000 0.39968400 1.0
B B18 1 0.75000000 0.39968400 0.75000000 1.0
B B19 1 0.75000000 0.39968400 0.25000000 1.0
B B20 1 0.75000000 0.60031600 0.25000000 1.0
B B21 1 0.75000000 0.60031600 0.75000000 1.0
B B22 1 0.89968400 0.75000000 0.25000000 1.0
B B23 1 0.89968400 0.75000000 0.75000000 1.0
B B24 1 0.75000000 0.75000000 0.10031600 1.0
B B25 1 0.75000000 0.75000000 0.60031600 1.0
B B26 1 0.60031600 0.75000000 0.25000000 1.0
B B27 1 0.60031600 0.75000000 0.75000000 1.0
B B28 1 0.75000000 0.75000000 0.39968400 1.0
B B29 1 0.75000000 0.75000000 0.89968400 1.0
B B30 1 0.75000000 0.89968400 0.25000000 1.0
B B31 1 0.75000000 0.89968400 0.75000000 1.0
B B32 1 0.25000000 0.10031600 0.25000000 1.0
B B33 1 0.25000000 0.10031600 0.75000000 1.0
B B34 1 0.39968400 0.25000000 0.25000000 1.0
B B35 1 0.39968400 0.25000000 0.75000000 1.0
B B36 1 0.25000000 0.25000000 0.10031600 1.0
B B37 1 0.25000000 0.25000000 0.60031600 1.0
B B38 1 0.10031600 0.25000000 0.25000000 1.0
B B39 1 0.10031600 0.25000000 0.75000000 1.0
B B40 1 0.25000000 0.25000000 0.39968400 1.0
B B41 1 0.25000000 0.25000000 0.89968400 1.0
B B42 1 0.25000000 0.39968400 0.25000000 1.0
B B43 1 0.25000000 0.39968400 0.75000000 1.0
B B44 1 0.25000000 0.60031600 0.75000000 1.0
B B45 1 0.25000000 0.60031600 0.25000000 1.0
B B46 1 0.39968400 0.75000000 0.75000000 1.0
B B47 1 0.39968400 0.75000000 0.25000000 1.0
B B48 1 0.25000000 0.75000000 0.60031600 1.0
B B49 1 0.25000000 0.75000000 0.10031600 1.0
B B50 1 0.10031600 0.75000000 0.75000000 1.0
B B51 1 0.10031600 0.75000000 0.25000000 1.0
B B52 1 0.25000000 0.75000000 0.89968400 1.0
B B53 1 0.25000000 0.75000000 0.39968400 1.0
B B54 1 0.25000000 0.89968400 0.75000000 1.0
B B55 1 0.25000000 0.89968400 0.25000000 1.0
| [
[
3.3868106722768436,
2.3948367929619248,
5.866128159999999
],
[
0,
0,
0
],
[
4.573264639746178,
4.309192690478314,
7.92112671249856
],
[
1.1864539674693333,
1.9143558975163866,
2.054998552498559
],
[
6.094118745753439,
4.309192690478313,
8... | [
[
5.080216008415266,
0,
2.9330640800000003
],
[
1.6934053361384218,
4.789673585923851,
2.93306408
],
[
0,
0,
5.866128159999999
]
] | [
60,
63,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.484009 | 0 | 0 | 225 | 225 | [
"B",
"Eu",
"Nd"
] |
mp-31361 | mp-31361 | EuIBr | # generated using pymatgen
data_EuIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81225000
_cell_length_b 8.47264500
_cell_length_c 9.80553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIBr
_chemical_formula_sum 'Eu4 I4 Br4'
_cell_volume 399.79587445
_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 0.75000000 0.22622300 0.87198800 1
Eu Eu1 1 0.25000000 0.77377700 0.12801200 1
Eu Eu2 1 0.75000000 0.72622300 0.62801200 1
Eu Eu3 1 0.25000000 0.27377700 0.37198800 1
I I4 1 0.75000000 0.97341700 0.33305400 1
I I5 1 0.25000000 0.02658300 0.66694600 1
I I6 1 0.75000000 0.47341700 0.16694600 1
I I7 1 0.25000000 0.52658300 0.83305400 1
Br Br8 1 0.25000000 0.14490100 0.06469600 1
Br Br9 1 0.75000000 0.85509900 0.93530400 1
Br Br10 1 0.25000000 0.64490100 0.43530400 1
Br Br11 1 0.75000000 0.35509900 0.56469600 1
| # generated using pymatgen
data_EuIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81225000
_cell_length_b 8.47264500
_cell_length_c 9.80553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIBr
_chemical_formula_sum 'Eu4 I4 Br4'
_cell_volume 399.79587445
_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 0.75000000 0.22622300 0.12801200 1.0
Eu Eu1 1 0.25000000 0.77377700 0.87198800 1.0
Eu Eu2 1 0.75000000 0.72622300 0.37198800 1.0
Eu Eu3 1 0.25000000 0.27377700 0.62801200 1.0
I I4 1 0.75000000 0.97341700 0.66694600 1.0
I I5 1 0.25000000 0.02658300 0.33305400 1.0
I I6 1 0.75000000 0.47341700 0.83305400 1.0
I I7 1 0.25000000 0.52658300 0.16694600 1.0
Br Br8 1 0.25000000 0.14490100 0.93530400 1.0
Br Br9 1 0.75000000 0.85509900 0.06469600 1.0
Br Br10 1 0.25000000 0.64490100 0.56469600 1.0
Br Br11 1 0.75000000 0.35509900 0.43530400 1.0
| [
[
3.6091875,
1.916707169835,
8.550305365628
],
[
1.2030624999999995,
6.555937830165,
1.2552256343720003
],
[
3.6091874999999995,
6.153029669835,
6.157991134372001
],
[
1.2030624999999997,
2.319615330165,
3.647539865628
],
[
3.6091874999999995,
... | [
[
4.81225,
0,
2.946653279598425e-16
],
[
-5.187998789780913e-16,
8.472645,
5.187998789780913e-16
],
[
0,
0,
9.805531
]
] | [
63,
63,
63,
63,
53,
53,
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.120316 | 0.9742 | 0.012332 | 62 | 62 | [
"Br",
"Eu",
"I"
] |
mp-759351 | mp-759351 | Li4Co3OF8 | # generated using pymatgen
data_Li4Co3OF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09640460
_cell_length_b 5.09640460
_cell_length_c 11.51812734
_cell_angle_alpha 78.61348342
_cell_angle_beta 78.61348342
_cell_angle_gamma 32.66027830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3OF8
_chemical_formula_sum 'Li4 Co3 O1 F8'
_cell_volume 157.99261717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13370700 0.13370700 0.44187800 1
Li Li1 1 0.22951400 0.22951400 0.12656100 1
Li Li2 1 0.85211500 0.85211500 0.55508700 1
Li Li3 1 0.00666400 0.00666400 0.00608800 1
Co Co4 1 0.57622500 0.57622500 0.72965200 1
Co Co5 1 0.76060300 0.76060300 0.87718900 1
Co Co6 1 0.43018700 0.43018700 0.29830000 1
O O7 1 0.13520700 0.13520700 0.83510800 1
F F8 1 0.63215900 0.63215900 0.05172600 1
F F9 1 0.08626200 0.08626200 0.27441900 1
F F10 1 0.18945100 0.18945100 0.59928700 1
F F11 1 0.79011200 0.79011200 0.39320700 1
F F12 1 0.87143300 0.87143300 0.16903700 1
F F13 1 0.91689800 0.91689800 0.71312500 1
F F14 1 0.37564700 0.37564700 0.95213400 1
F F15 1 0.48645600 0.48645600 0.47672300 1
| # generated using pymatgen
data_Li4Co3OF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78160601
_cell_length_b 2.86592800
_cell_length_c 11.51812734
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.87201051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3OF8
_chemical_formula_sum 'Li8 Co6 O2 F16'
_cell_volume 315.98523475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63370700 0.50000000 0.55812200 1.0
Li Li1 1 0.72951400 0.50000000 0.87343900 1.0
Li Li2 1 0.85211500 0.00000000 0.44491300 1.0
Li Li3 1 0.50666400 0.50000000 0.99391200 1.0
Li Li4 1 0.13370700 0.00000000 0.55812200 1.0
Li Li5 1 0.22951400 0.00000000 0.87343900 1.0
Li Li6 1 0.35211500 0.50000000 0.44491300 1.0
Li Li7 1 0.00666400 0.00000000 0.99391200 1.0
Co Co8 1 0.57622500 0.00000000 0.27034800 1.0
Co Co9 1 0.76060300 0.00000000 0.12281100 1.0
Co Co10 1 0.93018700 0.50000000 0.70170000 1.0
Co Co11 1 0.07622500 0.50000000 0.27034800 1.0
Co Co12 1 0.26060300 0.50000000 0.12281100 1.0
Co Co13 1 0.43018700 0.00000000 0.70170000 1.0
O O14 1 0.63520700 0.50000000 0.16489200 1.0
O O15 1 0.13520700 0.00000000 0.16489200 1.0
F F16 1 0.63215900 0.00000000 0.94827400 1.0
F F17 1 0.58626200 0.50000000 0.72558100 1.0
F F18 1 0.68945100 0.50000000 0.40071300 1.0
F F19 1 0.79011200 0.00000000 0.60679300 1.0
F F20 1 0.87143300 0.00000000 0.83096300 1.0
F F21 1 0.91689800 0.00000000 0.28687500 1.0
F F22 1 0.87564700 0.50000000 0.04786600 1.0
F F23 1 0.98645600 0.50000000 0.52327700 1.0
F F24 1 0.13215900 0.50000000 0.94827400 1.0
F F25 1 0.08626200 0.00000000 0.72558100 1.0
F F26 1 0.18945100 0.00000000 0.40071300 1.0
F F27 1 0.29011200 0.50000000 0.60679300 1.0
F F28 1 0.37143300 0.50000000 0.83096300 1.0
F F29 1 0.41689800 0.50000000 0.28687500 1.0
F F30 1 0.37564700 0.00000000 0.04786600 1.0
F F31 1 0.48645600 0.00000000 0.52327700 1.0
| [
[
1.4329640009401015,
3.5062934249836872,
4.352503892454109
],
[
1.4329640009401017,
2.5891930322177537,
0.913438040300809
],
[
5.889745781097498e-16,
1.4156104625360375,
6.095969010747382
],
[
1.4329640009401017,
4.722396477977337,
-0.9226335344013789
]... | [
[
2.8659280018802034,
0,
1.7548747770446804e-16
],
[
-1.432964000940102,
4.786186775318785,
-1.006166075096181
],
[
0,
0,
11.51812734
]
] | [
3,
3,
3,
3,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.553258 | 1.9491 | 0.072122 | 8 | 8 | [
"Co",
"F",
"Li",
"O"
] |
mp-1226258 | mp-1226258 | CrFeAs2 | # generated using pymatgen
data_CrFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46530700
_cell_length_b 5.47265200
_cell_length_c 6.09118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeAs2
_chemical_formula_sum 'Cr2 Fe2 As4'
_cell_volume 115.51576731
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.74430200 0.80186900 1
Cr Cr1 1 0.00000000 0.25569800 0.30186900 1
Fe Fe2 1 0.50000000 0.24728200 0.69537600 1
Fe Fe3 1 0.00000000 0.75271800 0.19537600 1
As As4 1 0.50000000 0.04783300 0.08147500 1
As As5 1 0.50000000 0.55720900 0.42128100 1
As As6 1 0.00000000 0.44279100 0.92128100 1
As As7 1 0.00000000 0.95216700 0.58147500 1
| # generated using pymatgen
data_CrFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46530700
_cell_length_b 5.47265200
_cell_length_c 6.09118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeAs2
_chemical_formula_sum 'Cr2 Fe2 As4'
_cell_volume 115.51576731
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.74430200 0.80186900 1.0
Cr Cr1 1 0.00000000 0.25569800 0.30186900 1.0
Fe Fe2 1 0.50000000 0.24728200 0.69537600 1.0
Fe Fe3 1 0.00000000 0.75271800 0.19537600 1.0
As As4 1 0.50000000 0.04783300 0.08147500 1.0
As As5 1 0.50000000 0.55720900 0.42128100 1.0
As As6 1 0.00000000 0.44279100 0.92128100 1.0
As As7 1 0.00000000 0.95216700 0.58147500 1.0
| [
[
1.7326534999999998,
4.073305828904,
4.884331622896001
],
[
-8.568524046659105e-17,
1.399346171096,
1.838739622896
],
[
1.7326535,
1.353288331864,
4.235663165184
],
[
-2.522382765353326e-16,
4.119363668136,
1.1900711651840004
],
[
1.7326535,
0... | [
[
3.465307,
0,
2.1218885628064585e-16
],
[
-3.3510328773236806e-16,
5.472652,
3.3510328773236806e-16
],
[
0,
0,
6.091184
]
] | [
24,
24,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.197365 | 0 | 0.000728 | 31 | 31 | [
"As",
"Cr",
"Fe"
] |
mp-647240 | mp-647240 | Np2InRh2 | # generated using pymatgen
data_Np2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74233900
_cell_length_b 7.74233900
_cell_length_c 3.38895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np2InRh2
_chemical_formula_sum 'Np4 In2 Rh4'
_cell_volume 203.14682549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.66310000 0.83690000 0.50000000 1
Np Np1 1 0.33690000 0.16310000 0.50000000 1
Np Np2 1 0.83690000 0.33690000 0.50000000 1
Np Np3 1 0.16310000 0.66310000 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Rh Rh6 1 0.85822200 0.64177800 0.00000000 1
Rh Rh7 1 0.64177800 0.14177800 0.00000000 1
Rh Rh8 1 0.14177800 0.35822200 0.00000000 1
Rh Rh9 1 0.35822200 0.85822200 0.00000000 1
| # generated using pymatgen
data_Np2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74233900
_cell_length_b 7.74233900
_cell_length_c 3.38895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np2InRh2
_chemical_formula_sum 'Np4 In2 Rh4'
_cell_volume 203.14682549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.83690000 0.66310000 0.50000000 1.0
Np Np1 1 0.16310000 0.33690000 0.50000000 1.0
Np Np2 1 0.33690000 0.83690000 0.50000000 1.0
Np Np3 1 0.66310000 0.16310000 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh6 1 0.64177800 0.85822200 0.00000000 1.0
Rh Rh7 1 0.14177800 0.64177800 0.00000000 1.0
Rh Rh8 1 0.35822200 0.14177800 0.00000000 1.0
Rh Rh9 1 0.85822200 0.35822200 0.00000000 1.0
| [
[
1.6944769999999996,
5.133944990900001,
6.4795635091
],
[
1.6944769999999996,
2.6083940091,
1.2627754909000002
],
[
1.6944769999999996,
6.4795635091,
2.6083940091000004
],
[
1.694477,
1.2627754909,
5.133944990900001
],
[
-2.370407668565929e-16,
... | [
[
3.388954,
0,
2.0751358342788096e-16
],
[
-4.74081533713186e-16,
7.742339,
4.74081533713186e-16
],
[
0,
0,
7.742339
]
] | [
93,
93,
93,
93,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.264548 | 0 | 0 | 127 | 127 | [
"In",
"Np",
"Rh"
] |
mp-310 | mp-310 | NpCo2 | # generated using pymatgen
data_NpCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91956948
_cell_length_b 4.91956978
_cell_length_c 4.91956900
_cell_angle_alpha 59.99999850
_cell_angle_beta 59.99999653
_cell_angle_gamma 60.00000354
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCo2
_chemical_formula_sum 'Np2 Co4'
_cell_volume 84.19111815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.87500000 0.87500000 0.87500000 1
Np Np1 1 0.12500000 0.12500000 0.12500000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_NpCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95732177
_cell_length_b 6.95732177
_cell_length_c 6.95732177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCo2
_chemical_formula_sum 'Np8 Co16'
_cell_volume 336.76447247
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.50000000 0.50000000 0.50000000 1.0
Np Np1 1 0.75000000 0.75000000 0.75000000 1.0
Np Np2 1 0.50000000 0.00000000 0.00000000 1.0
Np Np3 1 0.75000000 0.25000000 0.25000000 1.0
Np Np4 1 0.00000000 0.50000000 0.00000000 1.0
Np Np5 1 0.25000000 0.75000000 0.25000000 1.0
Np Np6 1 0.00000000 0.00000000 0.50000000 1.0
Np Np7 1 0.25000000 0.25000000 0.75000000 1.0
Co Co8 1 0.12500000 0.62500000 0.62500000 1.0
Co Co9 1 0.12500000 0.37500000 0.37500000 1.0
Co Co10 1 0.87500000 0.62500000 0.37500000 1.0
Co Co11 1 0.37500000 0.37500000 0.12500000 1.0
Co Co12 1 0.12500000 0.12500000 0.12500000 1.0
Co Co13 1 0.12500000 0.87500000 0.87500000 1.0
Co Co14 1 0.87500000 0.12500000 0.87500000 1.0
Co Co15 1 0.37500000 0.87500000 0.62500000 1.0
Co Co16 1 0.62500000 0.62500000 0.12500000 1.0
Co Co17 1 0.62500000 0.37500000 0.87500000 1.0
Co Co18 1 0.37500000 0.62500000 0.87500000 1.0
Co Co19 1 0.87500000 0.37500000 0.62500000 1.0
Co Co20 1 0.62500000 0.12500000 0.62500000 1.0
Co Co21 1 0.62500000 0.87500000 0.37500000 1.0
Co Co22 1 0.37500000 0.12500000 0.37500000 1.0
Co Co23 1 0.87500000 0.87500000 0.12500000 1.0
| [
[
2.8403148056491063,
0.5021013851802769,
2.4597851711768643
],
[
2.84031484243206,
3.5147096962619386,
7.379355211774481
],
[
2.840314824040583,
2.0084055407211077,
4.919570191475673
],
[
1.4201574488032447,
4.016811081442215,
4.919570189719545
],
[
... | [
[
4.260472199277921,
0,
2.4597852466158914
],
[
1.4201574488032447,
4.016811081442215,
2.4597852431036364
],
[
0,
0,
4.919569893231817
]
] | [
93,
93,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.072884 | 0 | 0 | 227 | 227 | [
"Np",
"Co"
] |
mp-755709 | mp-755709 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96946236
_cell_length_b 5.97667550
_cell_length_c 5.96947584
_cell_angle_alpha 119.96045653
_cell_angle_beta 90.00048408
_cell_angle_gamma 60.03953985
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li4 Fe4 O8'
_cell_volume 150.77739197
_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 0.50000100 0.49999900 0.49999900 1
Li Li1 1 0.50000100 0.99999900 0.99999700 1
Li Li2 1 0.50000100 0.00000000 0.50000000 1
Li Li3 1 0.00000100 0.49999900 0.49999900 1
Fe Fe4 1 0.00000300 0.49999600 0.00000000 1
Fe Fe5 1 0.49999600 0.50000900 0.00000600 1
Fe Fe6 1 0.99999600 0.00000100 0.50000500 1
Fe Fe7 1 0.99999700 0.99999900 0.99999800 1
O O8 1 0.24287100 0.51425300 0.77138600 1
O O9 1 0.24286700 0.98574900 0.24287600 1
O O10 1 0.22861300 0.01425500 0.75713100 1
O O11 1 0.24287700 0.51425100 0.24286500 1
O O12 1 0.75712300 0.48574800 0.75713300 1
O O13 1 0.77138800 0.98574400 0.24286800 1
O O14 1 0.75713300 0.01425300 0.75712300 1
O O15 1 0.75713100 0.48574600 0.22861300 1
| # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44887760
_cell_length_b 8.44887760
_cell_length_c 8.44887760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li16 Fe16 O32'
_cell_volume 603.11073011
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.87500000 0.62500000 1.0
Li Li1 1 0.62500000 0.12500000 0.12500000 1.0
Li Li2 1 0.37500000 0.12500000 0.87500000 1.0
Li Li3 1 0.62500000 0.87500000 0.87500000 1.0
Li Li4 1 0.87500000 0.37500000 0.12500000 1.0
Li Li5 1 0.62500000 0.62500000 0.62500000 1.0
Li Li6 1 0.37500000 0.62500000 0.37500000 1.0
Li Li7 1 0.62500000 0.37500000 0.37500000 1.0
Li Li8 1 0.37500000 0.87500000 0.12500000 1.0
Li Li9 1 0.12500000 0.12500000 0.62500000 1.0
Li Li10 1 0.87500000 0.12500000 0.37500000 1.0
Li Li11 1 0.12500000 0.87500000 0.37500000 1.0
Li Li12 1 0.37500000 0.37500000 0.62500000 1.0
Li Li13 1 0.12500000 0.62500000 0.12500000 1.0
Li Li14 1 0.87500000 0.62500000 0.87500000 1.0
Li Li15 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe16 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe17 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe18 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe19 1 0.87500000 0.12500000 0.87500000 1.0
Fe Fe20 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe21 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe22 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe23 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe24 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe25 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe26 1 0.62500000 0.62500000 0.12500000 1.0
Fe Fe27 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe28 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe29 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe30 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe31 1 0.37500000 0.62500000 0.87500000 1.0
O O32 1 0.88212883 0.88212883 0.88212883 1.0
O O33 1 0.11787117 0.11787117 0.88212883 1.0
O O34 1 0.86787117 0.63212883 0.13212883 1.0
O O35 1 0.61787117 0.88212883 0.61787117 1.0
O O36 1 0.63212883 0.86787117 0.13212883 1.0
O O37 1 0.38212883 0.11787117 0.61787117 1.0
O O38 1 0.13212883 0.63212883 0.86787117 1.0
O O39 1 0.36787117 0.86787117 0.86787117 1.0
O O40 1 0.88212883 0.38212883 0.38212883 1.0
O O41 1 0.11787117 0.61787117 0.38212883 1.0
O O42 1 0.86787117 0.13212883 0.63212883 1.0
O O43 1 0.61787117 0.38212883 0.11787117 1.0
O O44 1 0.63212883 0.36787117 0.63212883 1.0
O O45 1 0.38212883 0.61787117 0.11787117 1.0
O O46 1 0.13212883 0.13212883 0.36787117 1.0
O O47 1 0.36787117 0.36787117 0.36787117 1.0
O O48 1 0.38212883 0.88212883 0.38212883 1.0
O O49 1 0.61787117 0.11787117 0.38212883 1.0
O O50 1 0.36787117 0.63212883 0.63212883 1.0
O O51 1 0.11787117 0.88212883 0.11787117 1.0
O O52 1 0.13212883 0.86787117 0.63212883 1.0
O O53 1 0.88212883 0.11787117 0.11787117 1.0
O O54 1 0.63212883 0.63212883 0.36787117 1.0
O O55 1 0.86787117 0.86787117 0.36787117 1.0
O O56 1 0.38212883 0.38212883 0.88212883 1.0
O O57 1 0.61787117 0.61787117 0.88212883 1.0
O O58 1 0.36787117 0.13212883 0.13212883 1.0
O O59 1 0.11787117 0.38212883 0.61787117 1.0
O O60 1 0.13212883 0.36787117 0.13212883 1.0
O O61 1 0.88212883 0.61787117 0.61787117 1.0
O O62 1 0.63212883 0.13212883 0.86787117 1.0
O O63 1 0.86787117 0.36787117 0.86787117 1.0
| [
[
-0.8592200888009481,
2.4389824499750943,
1.4977559066797017
],
[
2.585891799746767,
0.000014633865432540507,
-1.490558955211404
],
[
1.7266734128988703,
2.43897757201995,
-2.9811209012245463
],
[
1.72667686625604,
2.4389824499750943,
0.007199918234051437... | [
[
5.171793910113976,
0,
-2.9811119768913
],
[
-1.7184367407284147,
4.8779551440399,
-2.981135787781746
],
[
0,
0,
5.976641610129506
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.943661 | 1.6167 | 0.001279 | 227 | 227 | [
"Fe",
"Li",
"O"
] |
mp-1317973 | mp-1317973 | CaV2O4 | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17435597
_cell_length_b 6.17433516
_cell_length_c 6.37097202
_cell_angle_alpha 118.98966444
_cell_angle_beta 118.98308278
_cell_angle_gamma 89.99834121
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca2 V4 O8'
_cell_volume 176.87367004
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37502800 0.62489000 0.74997100 1
Ca Ca1 1 0.62497100 0.37510900 0.25002800 1
V V2 1 0.00000100 0.00000300 0.50000000 1
V V3 1 0.99999900 0.49999700 0.99999800 1
V V4 1 0.50000300 0.00000600 0.50000400 1
V V5 1 0.00000200 0.00000200 0.00000200 1
O O6 1 0.77073900 0.80337200 0.54158700 1
O O7 1 0.76194600 0.22918400 0.95831900 1
O O8 1 0.19651500 0.22912900 0.95831900 1
O O9 1 0.22926000 0.19662700 0.45841200 1
O O10 1 0.22915200 0.76197000 0.45831400 1
O O11 1 0.23805300 0.77081400 0.04168000 1
O O12 1 0.77084700 0.23802800 0.54168500 1
O O13 1 0.80348500 0.77086900 0.04168100 1
| # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17434556
_cell_length_b 6.17434556
_cell_length_c 9.27921678
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca4 V8 O16'
_cell_volume 353.74734231
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.25000000 1.0
V V4 1 0.25000000 0.00000000 0.87500000 1.0
V V5 1 0.00000000 0.25000000 0.12500000 1.0
V V6 1 0.75000000 0.00000000 0.87500000 1.0
V V7 1 0.50000000 0.25000000 0.62500000 1.0
V V8 1 0.75000000 0.50000000 0.37500000 1.0
V V9 1 0.50000000 0.75000000 0.62500000 1.0
V V10 1 0.25000000 0.50000000 0.37500000 1.0
V V11 1 0.00000000 0.75000000 0.12500000 1.0
O O12 1 0.00000000 0.78256450 0.89588900 1.0
O O13 1 0.78256450 0.00000000 0.10411100 1.0
O O14 1 0.21743550 0.00000000 0.10411100 1.0
O O15 1 0.50000000 0.21743550 0.85411100 1.0
O O16 1 0.50000000 0.78256450 0.85411100 1.0
O O17 1 0.71743550 0.00000000 0.64588900 1.0
O O18 1 0.00000000 0.21743550 0.89588900 1.0
O O19 1 0.28256450 0.00000000 0.64588900 1.0
O O20 1 0.50000000 0.28256450 0.39588900 1.0
O O21 1 0.28256450 0.50000000 0.60411100 1.0
O O22 1 0.71743550 0.50000000 0.60411100 1.0
O O23 1 0.00000000 0.71743550 0.35411100 1.0
O O24 1 0.00000000 0.28256450 0.35411100 1.0
O O25 1 0.21743550 0.50000000 0.14588900 1.0
O O26 1 0.50000000 0.71743550 0.39588900 1.0
O O27 1 0.78256450 0.50000000 0.14588900 1.0
| [
[
0.05403532195039433,
1.927828106540101,
3.281429041537691
],
[
3.6898011402800623,
3.2126578804048593,
-2.8944510892678057
],
[
2.700569778228953,
0.000005140491127523649,
1.6894282284266506
],
[
1.043254224310475,
5.14048598694496,
1.8827727453604246
... | [
[
5.401175278190523,
0,
-2.991608310303298
],
[
-1.657340473300538,
5.140491127436088,
-2.991863160070233
],
[
0,
0,
6.370452801233058
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772883 | 0 | 0.028544 | 141 | 141 | [
"Ca",
"O",
"V"
] |
mp-6625 | mp-6625 | LaAgSO | # generated using pymatgen
data_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgSO
_chemical_formula_sum 'La2 Ag2 S2 O2'
_cell_volume 152.39454329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.86503500 1
La La1 1 0.50000000 0.00000000 0.13496500 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.30695900 1
S S5 1 0.50000000 0.00000000 0.69304100 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgSO
_chemical_formula_sum 'La2 Ag2 S2 O2'
_cell_volume 152.39454329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.86503500 1.0
La La1 1 0.50000000 0.00000000 0.13496500 1.0
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.00000000 0.50000000 0.30695900 1.0
S S5 1 0.50000000 0.00000000 0.69304100 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.2527288687369013e-16,
2.0458615,
7.873913614770001
],
[
2.0458615,
0,
1.2285083852300003
],
[
2.0458615,
2.0458615,
4.551211
],
[
0,
0,
4.551211
],
[
-1.2527288687369013e-16,
2.0458615,
2.7940703546980004
],
[
2.0458615,
0,... | [
[
4.091723,
0,
2.5054577374738026e-16
],
[
-2.5054577374738026e-16,
4.091723,
2.5054577374738026e-16
],
[
0,
0,
9.102422
]
] | [
57,
57,
47,
47,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.305926 | 1.3669 | 0.001667 | 129 | 129 | [
"La",
"Ag",
"S",
"O"
] |
mp-29088 | mp-29088 | Sr3(GeN)2 | # generated using pymatgen
data_Sr3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91316000
_cell_length_b 9.10316200
_cell_length_c 9.69573486
_cell_angle_alpha 67.44017618
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GeN)2
_chemical_formula_sum 'Sr6 Ge4 N4'
_cell_volume 318.95384979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.88124900 0.35316200 1
Sr Sr1 1 0.75000000 0.11875100 0.64683800 1
Sr Sr2 1 0.25000000 0.48105300 0.66964600 1
Sr Sr3 1 0.75000000 0.51894700 0.33035400 1
Sr Sr4 1 0.25000000 0.68239100 0.94347600 1
Sr Sr5 1 0.75000000 0.31760900 0.05652400 1
Ge Ge6 1 0.25000000 0.08582300 0.94300000 1
Ge Ge7 1 0.75000000 0.91417700 0.05700000 1
Ge Ge8 1 0.75000000 0.75867400 0.65057800 1
Ge Ge9 1 0.25000000 0.24132600 0.34942200 1
N N10 1 0.25000000 0.42984800 0.17398500 1
N N11 1 0.75000000 0.57015200 0.82601500 1
N N12 1 0.25000000 0.31516300 0.50829600 1
N N13 1 0.75000000 0.68483700 0.49170400 1
| # generated using pymatgen
data_Sr3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10316200
_cell_length_b 3.91316000
_cell_length_c 9.69573486
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.55982382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GeN)2
_chemical_formula_sum 'Sr6 Ge4 N4'
_cell_volume 318.95384973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11875100 0.75000000 0.35316200 1.0
Sr Sr1 1 0.88124900 0.25000000 0.64683800 1.0
Sr Sr2 1 0.51894700 0.75000000 0.66964600 1.0
Sr Sr3 1 0.48105300 0.25000000 0.33035400 1.0
Sr Sr4 1 0.31760900 0.75000000 0.94347600 1.0
Sr Sr5 1 0.68239100 0.25000000 0.05652400 1.0
Ge Ge6 1 0.91417700 0.75000000 0.94300000 1.0
Ge Ge7 1 0.08582300 0.25000000 0.05700000 1.0
Ge Ge8 1 0.24132600 0.25000000 0.65057800 1.0
Ge Ge9 1 0.75867400 0.75000000 0.34942200 1.0
N N10 1 0.57015200 0.75000000 0.17398500 1.0
N N11 1 0.42984800 0.25000000 0.82601500 1.0
N N12 1 0.68483700 0.75000000 0.50829600 1.0
N N13 1 0.31516300 0.25000000 0.49170400 1.0
| [
[
2.93487,
0.9982901536327956,
3.0094380908357268
],
[
0.9782899999999995,
7.4082929794169985,
3.1938880838345245
],
[
2.9348699999999996,
4.362571097146792,
4.6803350560337424
],
[
0.9782899999999998,
4.044012035903003,
1.5229911186365077
],
[
2.9... | [
[
3.91316,
0,
2.3961194342757283e-16
],
[
-5.147547562827779e-16,
8.406583133049795,
-3.492408685329749
],
[
0,
0,
9.69573486
]
] | [
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.76862 | 0 | 0 | 11 | 11 | [
"Sr",
"Ge",
"N"
] |
mp-1606 | mp-1606 | NbAu2 | # generated using pymatgen
data_NbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70877991
_cell_length_b 4.70877991
_cell_length_c 2.77285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999877
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAu2
_chemical_formula_sum 'Nb1 Au2'
_cell_volume 53.24451731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66666700 0.33333300 0.50000000 1
Au Au2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_NbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70877991
_cell_length_b 4.70877991
_cell_length_c 2.77285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAu2
_chemical_formula_sum 'Nb1 Au2'
_cell_volume 53.24451659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.66666667 0.33333333 0.50000000 1.0
Au Au2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.3864285000000005,
1.3593076911442614,
2.354389925818994
],
[
1.3864285000000012,
2.718615382288523,
-5.836201234711624e-8
]
] | [
[
2.772857,
0,
1.6978852247716663e-16
],
[
1.5612608635576738e-15,
4.077923073432784,
-2.354390042543018
],
[
0,
0,
4.70877991
]
] | [
41,
79,
79
] | [
1,
1,
1
] | -0.11725 | 0 | 0 | 191 | 191 | [
"Nb",
"Au"
] |
mp-867260 | mp-867260 | CdAgPd2 | # generated using pymatgen
data_CdAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59529181
_cell_length_b 4.59529181
_cell_length_c 4.59529181
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAgPd2
_chemical_formula_sum 'Cd1 Ag1 Pd2'
_cell_volume 68.61582469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CdAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49872400
_cell_length_b 6.49872400
_cell_length_c 6.49872400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAgPd2
_chemical_formula_sum 'Cd4 Ag4 Pd8'
_cell_volume 274.46329884
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.653092963508382,
1.8760200256150898,
4.595291809999999
],
[
3.979639445262573,
2.8140300384226355,
6.892937715
],
[
1.3265464817541912,
0.9380100128075451,
2.2976459050000004
]
] | [
[
3.9796394452625736,
0,
2.2976459050000004
],
[
1.326546481754191,
3.7520400512301806,
2.297645905
],
[
0,
0,
4.59529181
]
] | [
48,
47,
46,
46
] | [
1,
1,
1
] | -0.25831 | 0 | 0 | 225 | 225 | [
"Cd",
"Ag",
"Pd"
] |
mp-10911 | mp-10911 | Sc2Al3Ru | # generated using pymatgen
data_Sc2Al3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30207643
_cell_length_b 5.30207643
_cell_length_c 8.55175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Al3Ru
_chemical_formula_sum 'Sc4 Al6 Ru2'
_cell_volume 208.19868301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.05547900 1
Sc Sc1 1 0.66666700 0.33333300 0.55547900 1
Sc Sc2 1 0.33333300 0.66666700 0.44452100 1
Sc Sc3 1 0.66666700 0.33333300 0.94452100 1
Al Al4 1 0.83487900 0.66975700 0.25000000 1
Al Al5 1 0.16512100 0.83487900 0.75000000 1
Al Al6 1 0.66975700 0.83487900 0.75000000 1
Al Al7 1 0.33024300 0.16512100 0.25000000 1
Al Al8 1 0.83487900 0.16512100 0.25000000 1
Al Al9 1 0.16512100 0.33024300 0.75000000 1
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2Al3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30207643
_cell_length_b 5.30207643
_cell_length_c 8.55175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Al3Ru
_chemical_formula_sum 'Sc4 Al6 Ru2'
_cell_volume 208.19869451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.05547900 1.0
Sc Sc1 1 0.66666667 0.33333333 0.55547900 1.0
Sc Sc2 1 0.33333333 0.66666667 0.44452100 1.0
Sc Sc3 1 0.66666667 0.33333333 0.94452100 1.0
Al Al4 1 0.83487850 0.66975700 0.25000000 1.0
Al Al5 1 0.16512150 0.83487850 0.75000000 1.0
Al Al6 1 0.66975700 0.83487850 0.75000000 1.0
Al Al7 1 0.33024300 0.16512150 0.25000000 1.0
Al Al8 1 0.83487850 0.16512150 0.25000000 1.0
Al Al9 1 0.16512150 0.33024300 0.75000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.6510380022260205,
1.5305776680106045,
8.077315017918
],
[
-1.0809243876940703e-15,
3.0611553360212094,
3.801436017918001
],
[
2.6510380022260205,
1.5305776680106045,
4.750321982082001
],
[
-1.0809243876940703e-15,
3.0611553360212094,
0.4744429820820012... | [
[
5.302076004452043,
0,
1.5019558920754514e-15
],
[
-2.6510380022260223,
4.591733004031812,
3.2465854644170626e-16
],
[
0,
0,
8.551758
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
13,
13,
44,
44
] | [
1,
1,
1
] | -0.651631 | 0 | 0 | 194 | 194 | [
"Sc",
"Al",
"Ru"
] |
mp-1027145 | mp-1027145 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29200392
_cell_length_b 3.29200392
_cell_length_c 37.41087700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999838
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 351.11486400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.09390000 1
Mo Mo1 1 0.33333300 0.66666700 0.46966800 1
Mo Mo2 1 0.66666700 0.33333300 0.65755000 1
W W3 1 0.66666700 0.33333300 0.28174100 1
Se Se4 1 0.33333300 0.66666700 0.32709700 1
Se Se5 1 0.33333300 0.66666700 0.70265400 1
Se Se6 1 0.66666700 0.33333300 0.42460900 1
Se Se7 1 0.66666700 0.33333300 0.51471500 1
Se Se8 1 0.33333300 0.66666700 0.23651200 1
Se Se9 1 0.33333300 0.66666700 0.61248600 1
S S10 1 0.66666700 0.33333300 0.05284700 1
S S11 1 0.66666700 0.33333300 0.13497000 1
| # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29200392
_cell_length_b 3.29200392
_cell_length_c 37.41087700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 351.11485844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.09390000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46966800 1.0
Mo Mo2 1 0.66666667 0.33333333 0.65755000 1.0
W W3 1 0.66666667 0.33333333 0.28174100 1.0
Se Se4 1 0.33333333 0.66666667 0.32709700 1.0
Se Se5 1 0.33333333 0.66666667 0.70265400 1.0
Se Se6 1 0.66666667 0.33333333 0.42460900 1.0
Se Se7 1 0.66666667 0.33333333 0.51471500 1.0
Se Se8 1 0.33333333 0.66666667 0.23651200 1.0
Se Se9 1 0.33333333 0.66666667 0.61248600 1.0
S S10 1 0.66666667 0.33333333 0.05284700 1.0
S S11 1 0.66666667 0.33333333 0.13497000 1.0
| [
[
1.6460020003044842,
0.95031966693605,
33.8979956497
],
[
1.6460020003044842,
0.95031966693605,
19.840185221164003
],
[
3.2226058856225586e-16,
1.9006393338721002,
12.811354828649998
],
[
3.2226058856225586e-16,
1.9006393338721002,
26.870699103143
],
... | [
[
3.2920040006089675,
0,
9.325488358331434e-16
],
[
-1.6460020003044833,
2.85095900080815,
2.0157710317042697e-16
],
[
0,
0,
37.410877
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.001522 | 0.3475 | 0.072893 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-27469 | mp-27469 | Th2BiN2 | # generated using pymatgen
data_Th2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64442283
_cell_length_b 7.64442283
_cell_length_c 7.64442283
_cell_angle_alpha 149.03777043
_cell_angle_beta 149.03777043
_cell_angle_gamma 44.35571298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2BiN2
_chemical_formula_sum 'Th2 Bi1 N2'
_cell_volume 117.89013906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33110200 0.33110200 0.00000000 1
Th Th1 1 0.66889800 0.66889800 0.00000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.25000000 0.75000000 0.50000000 1
N N4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Th2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08091000
_cell_length_b 4.08091000
_cell_length_c 14.15772400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2BiN2
_chemical_formula_sum 'Th4 Bi2 N4'
_cell_volume 235.78027796
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.66889800 1.0
Th Th1 1 0.50000000 0.50000000 0.83110200 1.0
Th Th2 1 0.50000000 0.50000000 0.16889800 1.0
Th Th3 1 0.00000000 0.00000000 0.33110200 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.50000000 0.75000000 1.0
N N7 1 0.50000000 0.00000000 0.75000000 1.0
N N8 1 0.50000000 0.00000000 0.25000000 1.0
N N9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
1.2022813819987899,
1.2983368295615763,
4.34084212213857
],
[
2.4288696892686445,
2.622922569540743,
1.12502167294545
],
[
0,
0,
0
],
[
0.7569391023920647,
2.940944549326739,
2.732931897594294
],
[
2.8742119688753704,
0.9803148497755797,
... | [
[
3.9328484021170236,
0,
-1.0892795175625596
],
[
-0.30169733084958816,
3.921259399102319,
-1.0892795173534215
],
[
0,
0,
7.64442283
]
] | [
90,
90,
83,
7,
7
] | [
1,
1,
1
] | -1.658805 | 0 | 0 | 139 | 139 | [
"Bi",
"N",
"Th"
] |
mp-14653 | mp-14653 | AgSb2F12 | # generated using pymatgen
data_AgSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43027100
_cell_length_b 5.60626995
_cell_length_c 9.03434534
_cell_angle_alpha 104.03552619
_cell_angle_beta 88.53351340
_cell_angle_gamma 114.71384152
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSb2F12
_chemical_formula_sum 'Ag1 Sb2 F12'
_cell_volume 241.48886848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.26908800 0.01154800 0.76497300 1
Sb Sb2 1 0.73091200 0.98845200 0.23502700 1
F F3 1 0.77275100 0.77291100 0.37253000 1
F F4 1 0.22724900 0.22708900 0.62747000 1
F F5 1 0.35263300 0.77341700 0.22863200 1
F F6 1 0.30628200 0.76906700 0.86573000 1
F F7 1 0.69371800 0.23093300 0.13427000 1
F F8 1 0.88631700 0.79555200 0.71044000 1
F F9 1 0.11368300 0.20444800 0.28956000 1
F F10 1 0.30616200 0.77198700 0.56757500 1
F F11 1 0.69383800 0.22801300 0.43242500 1
F F12 1 0.20823200 0.24032000 0.93703100 1
F F13 1 0.79176800 0.75968000 0.06296900 1
F F14 1 0.64736700 0.22658300 0.77136800 1
| # generated using pymatgen
data_AgSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43027100
_cell_length_b 5.60626995
_cell_length_c 9.03434534
_cell_angle_alpha 104.03552619
_cell_angle_beta 88.53351340
_cell_angle_gamma 114.71384152
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSb2F12
_chemical_formula_sum 'Ag1 Sb2 F12'
_cell_volume 241.48886849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb1 1 0.26908800 0.01154800 0.76497300 1.0
Sb Sb2 1 0.73091200 0.98845200 0.23502700 1.0
F F3 1 0.77275100 0.77291100 0.37253000 1.0
F F4 1 0.22724900 0.22708900 0.62747000 1.0
F F5 1 0.35263300 0.77341700 0.22863200 1.0
F F6 1 0.30628200 0.76906700 0.86573000 1.0
F F7 1 0.69371800 0.23093300 0.13427000 1.0
F F8 1 0.88631700 0.79555200 0.71044000 1.0
F F9 1 0.11368300 0.20444800 0.28956000 1.0
F F10 1 0.30616200 0.77198700 0.56757500 1.0
F F11 1 0.69383800 0.22801300 0.43242500 1.0
F F12 1 0.20823200 0.24032000 0.93703100 1.0
F F13 1 0.79176800 0.75968000 0.06296900 1.0
F F14 1 0.64736700 0.22658300 0.77136800 1.0
| [
[
3.8691792186898324,
2.4620178617512987,
5.266485077838304
],
[
3.9944245687601128,
0.056862764535008,
2.240593171858118
],
[
3.7439338686195525,
4.867172958967589,
8.29237698381849
],
[
3.01894033921718,
3.805841375088116,
6.751252144186958
],
[
... | [
[
5.428492398181244,
0,
0.13897271793209676
],
[
2.3098660391984214,
4.924035723502597,
1.3596520977445117
],
[
0,
0,
9.03434534
]
] | [
47,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.390103 | 0.5524 | 0 | 2 | 2 | [
"Ag",
"F",
"Sb"
] |
mp-697180 | mp-697180 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17692294
_cell_length_b 11.17692294
_cell_length_c 11.17692341
_cell_angle_alpha 32.78025496
_cell_angle_beta 32.78025496
_cell_angle_gamma 32.78025346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg12 In4'
_cell_volume 364.10514781
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.87491200 0.37495200 0.87491200 1
Mg Mg1 1 0.87491200 0.87491200 0.37495200 1
Mg Mg2 1 0.37495200 0.87491200 0.87491200 1
Mg Mg3 1 0.29145900 0.79157100 0.29145900 1
Mg Mg4 1 0.29145900 0.29145900 0.79157100 1
Mg Mg5 1 0.79157100 0.29145900 0.29145900 1
Mg Mg6 1 0.70854100 0.20842900 0.70854100 1
Mg Mg7 1 0.70854100 0.70854100 0.20842900 1
Mg Mg8 1 0.20842900 0.70854100 0.70854100 1
Mg Mg9 1 0.12508800 0.62504800 0.12508800 1
Mg Mg10 1 0.12508800 0.12508800 0.62504800 1
Mg Mg11 1 0.62504800 0.12508800 0.12508800 1
In In12 1 0.37482000 0.37482000 0.37482000 1
In In13 1 0.62518000 0.62518000 0.62518000 1
In In14 1 0.79156600 0.79156600 0.79156600 1
In In15 1 0.20843400 0.20843400 0.20843400 1
| # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30772221
_cell_length_b 6.30772221
_cell_length_c 31.70095280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3In
_chemical_formula_sum 'Mg36 In12'
_cell_volume 1092.31542107
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.16665333 0.83334667 0.70825867 1.0
Mg Mg1 1 0.16665333 0.33330667 0.70825867 1.0
Mg Mg2 1 0.66669333 0.83334667 0.70825867 1.0
Mg Mg3 1 0.49996267 0.50003733 0.79149633 1.0
Mg Mg4 1 0.49996267 0.99992533 0.79149633 1.0
Mg Mg5 1 0.00007467 0.50003733 0.79149633 1.0
Mg Mg6 1 0.83337067 0.16662933 0.87517033 1.0
Mg Mg7 1 0.83337067 0.66674133 0.87517033 1.0
Mg Mg8 1 0.33325867 0.16662933 0.87517033 1.0
Mg Mg9 1 0.16668000 0.83332000 0.95840800 1.0
Mg Mg10 1 0.16668000 0.33336000 0.95840800 1.0
Mg Mg11 1 0.66664000 0.83332000 0.95840800 1.0
Mg Mg12 1 0.83332000 0.16668000 0.04159200 1.0
Mg Mg13 1 0.83332000 0.66664000 0.04159200 1.0
Mg Mg14 1 0.33336000 0.16668000 0.04159200 1.0
Mg Mg15 1 0.16662933 0.83337067 0.12482967 1.0
Mg Mg16 1 0.16662933 0.33325867 0.12482967 1.0
Mg Mg17 1 0.66674133 0.83337067 0.12482967 1.0
Mg Mg18 1 0.50003733 0.49996267 0.20850367 1.0
Mg Mg19 1 0.50003733 0.00007467 0.20850367 1.0
Mg Mg20 1 0.99992533 0.49996267 0.20850367 1.0
Mg Mg21 1 0.83334667 0.16665333 0.29174133 1.0
Mg Mg22 1 0.83334667 0.66669333 0.29174133 1.0
Mg Mg23 1 0.33330667 0.16665333 0.29174133 1.0
Mg Mg24 1 0.49998667 0.50001333 0.37492533 1.0
Mg Mg25 1 0.49998667 0.99997333 0.37492533 1.0
Mg Mg26 1 0.00002667 0.50001333 0.37492533 1.0
Mg Mg27 1 0.83329600 0.16670400 0.45816300 1.0
Mg Mg28 1 0.83329600 0.66659200 0.45816300 1.0
Mg Mg29 1 0.33340800 0.16670400 0.45816300 1.0
Mg Mg30 1 0.16670400 0.83329600 0.54183700 1.0
Mg Mg31 1 0.16670400 0.33340800 0.54183700 1.0
Mg Mg32 1 0.66659200 0.83329600 0.54183700 1.0
Mg Mg33 1 0.50001333 0.49998667 0.62507467 1.0
Mg Mg34 1 0.50001333 0.00002667 0.62507467 1.0
Mg Mg35 1 0.99997333 0.49998667 0.62507467 1.0
In In36 1 0.66666667 0.33333333 0.70815333 1.0
In In37 1 0.66666667 0.33333333 0.95851333 1.0
In In38 1 0.00000000 0.00000000 0.79156600 1.0
In In39 1 0.33333333 0.66666667 0.87510067 1.0
In In40 1 0.33333333 0.66666667 0.04148667 1.0
In In41 1 0.33333333 0.66666667 0.29184667 1.0
In In42 1 0.66666667 0.33333333 0.12489933 1.0
In In43 1 0.00000000 0.00000000 0.20843400 1.0
In In44 1 0.00000000 0.00000000 0.37482000 1.0
In In45 1 0.00000000 0.00000000 0.62518000 1.0
In In46 1 0.33333333 0.66666667 0.45823267 1.0
In In47 1 0.66666667 0.33333333 0.54176733 1.0
| [
[
4.687184823168832,
4.709920381095153,
12.006931164980045
],
[
7.712639224336345,
4.709920381095152,
12.896804615540336
],
[
6.33078053961728,
2.0184819350201955,
12.006931164980045
],
[
5.595681886903161,
1.569013437184096,
8.91896203931315
],
[
... | [
[
6.0513929137681295,
0,
1.7798892922639638
],
[
2.7639384845168924,
5.3833075567544535,
1.779889292263964
],
[
0,
0,
11.17692341
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.078701 | 0 | 0.003623 | 166 | 166 | [
"In",
"Mg"
] |
mp-1065190 | mp-1065190 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29390374
_cell_length_b 3.29390374
_cell_length_c 5.59530763
_cell_angle_alpha 86.51839916
_cell_angle_beta 86.51839916
_cell_angle_gamma 86.04420108
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag2 O2'
_cell_volume 60.35404752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.50000000 0.50000000 1
Ag Ag1 1 0.50000000 0.00000000 0.00000000 1
O O2 1 0.02264800 0.97735200 0.75000000 1
O O3 1 0.97735200 0.02264800 0.25000000 1
| # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81628400
_cell_length_b 4.49473200
_cell_length_c 5.59530763
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.76476165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag4 O4'
_cell_volume 120.70809526
_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
Ag Ag0 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag1 1 0.75000000 0.75000000 0.00000000 1.0
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1.0
Ag Ag3 1 0.25000000 0.25000000 0.00000000 1.0
O O4 1 0.00000000 0.97735200 0.75000000 1.0
O O5 1 0.00000000 0.02264800 0.25000000 1.0
O O6 1 0.50000000 0.47735200 0.75000000 1.0
O O7 1 0.50000000 0.52264800 0.25000000 1.0
| [
[
1.6439121752991344,
5.029388606594229e-19,
2.8976699237013737
],
[
0.10774314438572496,
1.640377595230625,
0.10001610870137369
],
[
0.2850686011957034,
3.2064526469076835,
1.5988591249027473
],
[
3.218242038174015,
0.07430254355356603,
4.396512939902747
... | [
[
3.2878243505982687,
0,
0.20003221740274735
],
[
0.21548628877144993,
3.28075519046125,
0.20003221740274732
],
[
0,
0,
5.59530763
]
] | [
47,
47,
8,
8
] | [
1,
1,
1
] | -0.442251 | 0 | 0.002875 | 15 | 15 | [
"Ag",
"O"
] |
mp-1207142 | mp-1207142 | Rb(CoAs)2 | # generated using pymatgen
data_Rb(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72946459
_cell_length_b 7.72946459
_cell_length_c 7.72946459
_cell_angle_alpha 151.58689031
_cell_angle_beta 151.58689031
_cell_angle_gamma 40.61688895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoAs)2
_chemical_formula_sum 'Rb1 Co2 As2'
_cell_volume 104.33975581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.34157200 0.34157200 0.00000000 1
As As4 1 0.65842800 0.65842800 0.00000000 1
| # generated using pymatgen
data_Rb(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79390400
_cell_length_b 3.79390400
_cell_length_c 14.49796800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoAs)2
_chemical_formula_sum 'Rb2 Co4 As4'
_cell_volume 208.67951176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.65842800 1.0
As As7 1 0.50000000 0.50000000 0.84157200 1.0
As As8 1 0.50000000 0.50000000 0.15842800 1.0
As As9 1 0.00000000 0.00000000 0.34157200 1.0
| [
[
0,
0,
0
],
[
2.6994780201391584,
0.9175786901415999,
2.933638853462069
],
[
0.7426818705740007,
2.7527360704248,
2.933638853720185
],
[
1.1757454381906751,
1.2536767533961863,
4.644266459933137
],
[
2.2664144525224845,
2.4166380071702136,
... | [
[
3.6778760949217375,
0,
-0.9310934416669887
],
[
-0.23571620420857828,
3.6703147605664,
-0.9310934411507572
],
[
0,
0,
7.72946459
]
] | [
37,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.390375 | 0 | 0 | 139 | 139 | [
"As",
"Co",
"Rb"
] |
mp-1225952 | mp-1225952 | CsNbWO6 | # generated using pymatgen
data_CsNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47338743
_cell_length_b 7.47338743
_cell_length_c 7.47338743
_cell_angle_alpha 120.36787284
_cell_angle_beta 119.78326927
_cell_angle_gamma 89.86990417
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbWO6
_chemical_formula_sum 'Cs2 Nb2 W2 O12'
_cell_volume 294.79882841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62400100 0.87400100 0.75000000 1
Cs Cs1 1 0.37599900 0.12599900 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.00000000 1
Nb Nb3 1 0.00000000 0.50000000 0.50000000 1
W W4 1 0.00000000 0.50000000 0.00000000 1
W W5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.05953700 0.80953700 0.25000000 1
O O7 1 0.68832000 0.43832000 0.25000000 1
O O8 1 0.05957500 0.81706300 0.62128800 1
O O9 1 0.69577500 0.43828600 0.87871200 1
O O10 1 0.69577500 0.81706300 0.25748800 1
O O11 1 0.05957500 0.43828600 0.24251200 1
O O12 1 0.94046300 0.19046300 0.75000000 1
O O13 1 0.31168000 0.56168000 0.75000000 1
O O14 1 0.94042500 0.18293700 0.37871200 1
O O15 1 0.30422500 0.56171400 0.12128800 1
O O16 1 0.30422500 0.18293700 0.74251200 1
O O17 1 0.94042500 0.56171400 0.75748800 1
| # generated using pymatgen
data_CsNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43179400
_cell_length_b 7.49785600
_cell_length_c 10.58095800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbWO6
_chemical_formula_sum 'Cs4 Nb4 W4 O24'
_cell_volume 589.59765625
_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 0.50000000 0.75000000 0.62599900 1.0
Cs Cs1 1 0.50000000 0.25000000 0.37400100 1.0
Cs Cs2 1 0.00000000 0.25000000 0.12599900 1.0
Cs Cs3 1 0.00000000 0.75000000 0.87400100 1.0
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.50000000 0.50000000 1.0
W W8 1 0.75000000 0.75000000 0.25000000 1.0
W W9 1 0.25000000 0.75000000 0.25000000 1.0
W W10 1 0.25000000 0.25000000 0.75000000 1.0
W W11 1 0.75000000 0.25000000 0.75000000 1.0
O O12 1 0.50000000 0.25000000 0.69046300 1.0
O O13 1 0.00000000 0.75000000 0.56168000 1.0
O O14 1 0.68938800 0.06810000 0.87232500 1.0
O O15 1 0.81061200 0.93190000 0.37232500 1.0
O O16 1 0.18938800 0.93190000 0.37232500 1.0
O O17 1 0.31061200 0.06810000 0.87232500 1.0
O O18 1 0.50000000 0.75000000 0.30953700 1.0
O O19 1 0.00000000 0.25000000 0.43832000 1.0
O O20 1 0.31061200 0.93190000 0.12767500 1.0
O O21 1 0.18938800 0.06810000 0.62767500 1.0
O O22 1 0.81061200 0.06810000 0.62767500 1.0
O O23 1 0.68938800 0.93190000 0.12767500 1.0
O O24 1 0.00000000 0.75000000 0.19046300 1.0
O O25 1 0.50000000 0.25000000 0.06168000 1.0
O O26 1 0.18938800 0.56810000 0.37232500 1.0
O O27 1 0.31061200 0.43190000 0.87232500 1.0
O O28 1 0.68938800 0.43190000 0.87232500 1.0
O O29 1 0.81061200 0.56810000 0.37232500 1.0
O O30 1 0.00000000 0.25000000 0.80953700 1.0
O O31 1 0.50000000 0.75000000 0.93832000 1.0
O O32 1 0.81061200 0.43190000 0.62767500 1.0
O O33 1 0.68938800 0.56810000 0.12767500 1.0
O O34 1 0.31061200 0.56810000 0.12767500 1.0
O O35 1 0.18938800 0.43190000 0.62767500 1.0
| [
[
7.52375658076405,
5.359022764093582,
9.291479130109124
],
[
1.079723242169918,
0.7585901145667615,
5.589309416967551
],
[
4.301739911466984,
3.058806439330172,
7.440394273538338
],
[
3.224009170741418,
1.5053254381361312e-16,
9.320995442901557
],
[
... | [
[
6.448018341482838,
0,
3.6952160269243066
],
[
2.15546148145113,
6.117612878660344,
3.7121850907129654
],
[
0,
0,
7.473387429439404
]
] | [
55,
55,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.631494 | 2.9188 | 0 | 74 | 74 | [
"Cs",
"Nb",
"O",
"W"
] |
mvc-3306 | mvc-3306 | VZnPO5 | # generated using pymatgen
data_VZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47059355
_cell_length_b 5.47059355
_cell_length_c 7.20872623
_cell_angle_alpha 72.47261205
_cell_angle_beta 72.47261205
_cell_angle_gamma 97.16836900
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnPO5
_chemical_formula_sum 'V2 Zn2 P2 O10'
_cell_volume 190.58337318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
V V1 1 0.50000000 0.50000000 0.00000000 1
Zn Zn2 1 0.18062500 0.81937500 0.25000000 1
Zn Zn3 1 0.81937500 0.18062500 0.75000000 1
P P4 1 0.84956900 0.15043100 0.25000000 1
P P5 1 0.15043100 0.84956900 0.75000000 1
O O6 1 0.69959600 0.20841000 0.09691500 1
O O7 1 0.79159000 0.30040400 0.40308500 1
O O8 1 0.30040400 0.79159000 0.90308500 1
O O9 1 0.20841000 0.69959600 0.59691500 1
O O10 1 0.20256900 0.15738000 0.63214200 1
O O11 1 0.84262000 0.79743100 0.86785800 1
O O12 1 0.79743100 0.84262000 0.36785800 1
O O13 1 0.15738000 0.20256900 0.13214200 1
O O14 1 0.58954500 0.41045500 0.75000000 1
O O15 1 0.41045500 0.58954500 0.25000000 1
| # generated using pymatgen
data_VZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23780200
_cell_length_b 8.20510800
_cell_length_c 7.20872623
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08152416
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnPO5
_chemical_formula_sum 'V4 Zn4 P4 O20'
_cell_volume 381.16674666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.00000000 0.50000000 1.0
V V1 1 0.50000000 0.00000000 0.00000000 1.0
V V2 1 0.00000000 0.50000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.50000000 0.31937500 0.75000000 1.0
Zn Zn5 1 0.50000000 0.68062500 0.25000000 1.0
Zn Zn6 1 0.00000000 0.81937500 0.75000000 1.0
Zn Zn7 1 0.00000000 0.18062500 0.25000000 1.0
P P8 1 0.50000000 0.65043100 0.75000000 1.0
P P9 1 0.50000000 0.34956900 0.25000000 1.0
P P10 1 0.00000000 0.15043100 0.75000000 1.0
P P11 1 0.00000000 0.84956900 0.25000000 1.0
O O12 1 0.45400300 0.75440700 0.90308500 1.0
O O13 1 0.54599700 0.75440700 0.59691500 1.0
O O14 1 0.54599700 0.24559300 0.09691500 1.0
O O15 1 0.45400300 0.24559300 0.40308500 1.0
O O16 1 0.17997450 0.97740550 0.36785800 1.0
O O17 1 0.82002550 0.97740550 0.13214200 1.0
O O18 1 0.82002550 0.02259450 0.63214200 1.0
O O19 1 0.17997450 0.02259450 0.86785800 1.0
O O20 1 0.50000000 0.91045500 0.25000000 1.0
O O21 1 0.50000000 0.08954500 0.75000000 1.0
O O22 1 0.95400300 0.25440700 0.90308500 1.0
O O23 1 0.04599700 0.25440700 0.59691500 1.0
O O24 1 0.04599700 0.74559300 0.09691500 1.0
O O25 1 0.95400300 0.74559300 0.40308500 1.0
O O26 1 0.67997450 0.47740550 0.36785800 1.0
O O27 1 0.32002550 0.47740550 0.13214200 1.0
O O28 1 0.32002550 0.52259450 0.63214200 1.0
O O29 1 0.67997450 0.52259450 0.86785800 1.0
O O30 1 0.00000000 0.41045500 0.25000000 1.0
O O31 1 0.00000000 0.58954500 0.75000000 1.0
| [
[
1.9901962779869544,
2.5340083442672,
1.956830128004378
],
[
1.9901962779869544,
2.5340083442672,
-1.647532986995622
],
[
4.0510685911086135,
0.9154105143665257,
0.1546485705043783
],
[
-0.07067603513470365,
4.152606174167874,
3.759011685504378
],
[
... | [
[
5.216610858216557,
0,
-1.647532986995622
],
[
-1.2362183022426476,
5.0680166885344,
-1.647532986995622
],
[
0,
0,
7.20872623
]
] | [
23,
23,
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.467862 | 1.8164 | 0.021357 | 15 | 15 | [
"O",
"P",
"V",
"Zn"
] |
mp-754253 | mp-754253 | EuTlO2 | # generated using pymatgen
data_EuTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81374276
_cell_length_b 6.81374276
_cell_length_c 6.81374316
_cell_angle_alpha 30.54910173
_cell_angle_beta 30.54910173
_cell_angle_gamma 30.54910689
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlO2
_chemical_formula_sum 'Eu1 Tl1 O2'
_cell_volume 72.45040993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.22498000 0.22498000 0.22498000 1
O O3 1 0.77502000 0.77502000 0.77502000 1
| # generated using pymatgen
data_EuTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59008776
_cell_length_b 3.59008776
_cell_length_c 19.47248421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlO2
_chemical_formula_sum 'Eu3 Tl3 O6'
_cell_volume 217.35123963
_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
Eu Eu0 1 0.33333333 0.66666667 0.16666667 1.0
Eu Eu1 1 1.00000000 1.00000000 0.50000000 1.0
Eu Eu2 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.22498000 1.0
O O7 1 0.66666667 0.33333333 0.10835333 1.0
O O8 1 0.66666667 0.33333333 0.55831333 1.0
O O9 1 0.33333333 0.66666667 0.44168667 1.0
O O10 1 0.33333333 0.66666667 0.89164667 1.0
O O11 1 0.00000000 0.00000000 0.77502000 1.0
| [
[
2.532877313290114,
1.535109143959531,
4.352661104421318
],
[
0,
0,
0
],
[
1.1396934758880195,
0.6907377104160304,
2.6404428059982163
],
[
3.9260611506922074,
2.3794805775030308,
6.064879402844421
]
] | [
[
3.463265876329939,
0,
0.94578952442132
],
[
1.6024887502502883,
3.070218287919061,
0.94578952442132
],
[
0,
0,
6.81374316
]
] | [
63,
81,
8,
8
] | [
1,
1,
1
] | -2.210641 | 0 | 0.078345 | 166 | 166 | [
"Eu",
"O",
"Tl"
] |
mp-581831 | mp-581831 | Gd5CuBi3 | # generated using pymatgen
data_Gd5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44285787
_cell_length_b 9.44285753
_cell_length_c 6.52101009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd5CuBi3
_chemical_formula_sum 'Gd10 Cu2 Bi6'
_cell_volume 503.56134982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25355286 0.25355286 0.75000000 1
Gd Gd1 1 0.74644714 0.74644714 0.25000000 1
Gd Gd2 1 0.33333300 0.66666700 0.50000000 1
Gd Gd3 1 0.25355286 0.00000000 0.25000000 1
Gd Gd4 1 0.66666700 0.33333300 0.50000000 1
Gd Gd5 1 0.00000000 0.74644714 0.75000000 1
Gd Gd6 1 0.66666700 0.33333300 0.00000000 1
Gd Gd7 1 1.00000000 0.25355286 0.25000000 1
Gd Gd8 1 0.74644714 0.00000000 0.75000000 1
Gd Gd9 1 0.33333300 0.66666700 0.00000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Bi Bi12 1 0.38642300 0.00000000 0.75000000 1
Bi Bi13 1 0.61357700 0.00000000 0.25000000 1
Bi Bi14 1 0.61357700 0.61357700 0.75000000 1
Bi Bi15 1 0.00000000 0.61357700 0.25000000 1
Bi Bi16 1 1.00000000 0.38642300 0.75000000 1
Bi Bi17 1 0.38642300 0.38642300 0.25000000 1
| # generated using pymatgen
data_Gd5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44285770
_cell_length_b 9.44285770
_cell_length_c 6.52101009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd5CuBi3
_chemical_formula_sum 'Gd10 Cu2 Bi6'
_cell_volume 503.56135569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25355286 0.25355286 0.75000000 1.0
Gd Gd1 1 0.74644714 0.74644714 0.25000000 1.0
Gd Gd2 1 0.33333333 0.66666667 0.50000000 1.0
Gd Gd3 1 0.25355286 0.00000000 0.25000000 1.0
Gd Gd4 1 0.66666667 0.33333333 0.50000000 1.0
Gd Gd5 1 0.00000000 0.74644714 0.75000000 1.0
Gd Gd6 1 0.66666667 0.33333333 0.00000000 1.0
Gd Gd7 1 0.00000000 0.25355286 0.25000000 1.0
Gd Gd8 1 0.74644714 0.00000000 0.75000000 1.0
Gd Gd9 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi12 1 0.38642300 0.00000000 0.75000000 1.0
Bi Bi13 1 0.61357700 0.00000000 0.25000000 1.0
Bi Bi14 1 0.61357700 0.61357700 0.75000000 1.0
Bi Bi15 1 0.00000000 0.61357700 0.25000000 1.0
Bi Bi16 1 0.00000000 0.38642300 0.75000000 1.0
Bi Bi17 1 0.38642300 0.38642300 0.25000000 1.0
| [
[
1.6302525225000024,
6.104261610539253,
5.91856078213381
],
[
4.890757567500001,
2.073493093617364,
8.245725848431535
],
[
3.260505045000002,
5.451836469437746,
2.2371022978951938e-7
],
[
4.890757567500002,
6.104261610539253,
3.5242972488297752
],
[
... | [
[
6.52101009,
0,
3.9929670669630467e-16
],
[
3.1309095687836643e-15,
8.177754704156618,
-4.721428429434654
],
[
0,
0,
9.44285753
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.680787 | 0 | 0 | 193 | 193 | [
"Bi",
"Cu",
"Gd"
] |
mp-569494 | mp-569494 | SmMg2Ni9 | # generated using pymatgen
data_SmMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33931821
_cell_length_b 8.33931821
_cell_length_c 8.33931863
_cell_angle_alpha 33.99260583
_cell_angle_beta 33.99260583
_cell_angle_gamma 33.99260464
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMg2Ni9
_chemical_formula_sum 'Sm1 Mg2 Ni9'
_cell_volume 161.58624936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.14411000 0.14411000 0.14411000 1
Mg Mg2 1 0.85589000 0.85589000 0.85589000 1
Ni Ni3 1 0.33348500 0.33348500 0.33348500 1
Ni Ni4 1 0.41388300 0.91752400 0.41388300 1
Ni Ni5 1 0.58611700 0.58611700 0.08247600 1
Ni Ni6 1 0.91752400 0.41388300 0.41388300 1
Ni Ni7 1 0.58611700 0.08247600 0.58611700 1
Ni Ni8 1 0.66651500 0.66651500 0.66651500 1
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1
Ni Ni10 1 0.08247600 0.58611700 0.58611700 1
Ni Ni11 1 0.41388300 0.41388300 0.91752400 1
| # generated using pymatgen
data_SmMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87533215
_cell_length_b 4.87533215
_cell_length_c 23.54976609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMg2Ni9
_chemical_formula_sum 'Sm3 Mg6 Ni27'
_cell_volume 484.75873850
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.33333333 1.0
Sm Sm2 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg3 1 0.33333333 0.66666667 0.81077667 1.0
Mg Mg4 1 0.00000000 0.00000000 0.85589000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.14411000 1.0
Mg Mg6 1 0.66666667 0.33333333 0.18922333 1.0
Mg Mg7 1 0.66666667 0.33333333 0.47744333 1.0
Mg Mg8 1 0.33333333 0.66666667 0.52255667 1.0
Ni Ni9 1 0.66666667 0.33333333 0.66681833 1.0
Ni Ni10 1 0.49878633 0.50121367 0.91509667 1.0
Ni Ni11 1 0.83454700 0.66909400 0.75157000 1.0
Ni Ni12 1 0.00242733 0.50121367 0.91509667 1.0
Ni Ni13 1 0.83454700 0.16545300 0.75157000 1.0
Ni Ni14 1 0.66666667 0.33333333 0.99984833 1.0
Ni Ni15 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni16 1 0.33090600 0.16545300 0.75157000 1.0
Ni Ni17 1 0.49878633 0.99757267 0.91509667 1.0
Ni Ni18 1 0.33333333 0.66666667 0.00015167 1.0
Ni Ni19 1 0.16545300 0.83454700 0.24843000 1.0
Ni Ni20 1 0.50121367 0.00242733 0.08490333 1.0
Ni Ni21 1 0.66909400 0.83454700 0.24843000 1.0
Ni Ni22 1 0.50121367 0.49878633 0.08490333 1.0
Ni Ni23 1 0.33333333 0.66666667 0.33318167 1.0
Ni Ni24 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni25 1 0.99757267 0.49878633 0.08490333 1.0
Ni Ni26 1 0.16545300 0.33090600 0.24843000 1.0
Ni Ni27 1 0.00000000 0.00000000 0.33348500 1.0
Ni Ni28 1 0.83211967 0.16788033 0.58176333 1.0
Ni Ni29 1 0.16788033 0.33576067 0.41823667 1.0
Ni Ni30 1 0.33576067 0.16788033 0.58176333 1.0
Ni Ni31 1 0.16788033 0.83211967 0.41823667 1.0
Ni Ni32 1 0.00000000 0.00000000 0.66651500 1.0
Ni Ni33 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni34 1 0.66423933 0.83211967 0.41823667 1.0
Ni Ni35 1 0.83211967 0.66423933 0.58176333 1.0
| [
[
0,
0,
0
],
[
0.9764596351125057,
0.5989062677761172,
5.144725851352222
],
[
5.799334099621419,
3.5569903929422044,
6.044810283748892
],
[
2.2596255736277424,
1.3859291978996493,
9.286029024711995
],
[
5.1525592720175,
1.7200549776280807,
... | [
[
4.662395304799689,
0,
1.425108752550557
],
[
2.113398429934235,
4.155896660718321,
1.425108752550557
],
[
0,
0,
8.33931863
]
] | [
62,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.260145 | 0 | 0 | 166 | 166 | [
"Mg",
"Ni",
"Sm"
] |
mp-19349 | mp-19349 | NaMn(SiO3)2 | # generated using pymatgen
data_NaMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43428255
_cell_length_b 6.51852149
_cell_length_c 6.51852077
_cell_angle_alpha 84.36343789
_cell_angle_beta 78.69206508
_cell_angle_gamma 78.69203383
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn(SiO3)2
_chemical_formula_sum 'Na2 Mn2 Si4 O12'
_cell_volume 221.60134699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.70355300 0.29644700 1
Na Na1 1 0.75000000 0.29644700 0.70355300 1
Mn Mn2 1 0.24999900 0.09558300 0.90442200 1
Mn Mn3 1 0.75000200 0.90441900 0.09557600 1
Si Si4 1 0.25347400 0.20616500 0.38142900 1
Si Si5 1 0.75347400 0.38142900 0.20616500 1
Si Si6 1 0.24652500 0.61857100 0.79383500 1
Si Si7 1 0.74652500 0.79383500 0.61857100 1
O O8 1 0.47948600 0.34870400 0.36210000 1
O O9 1 0.02051400 0.63790000 0.65129600 1
O O10 1 0.52051400 0.65129600 0.63790000 1
O O11 1 0.97948600 0.36210000 0.34870400 1
O O12 1 0.19646500 0.10313300 0.61843600 1
O O13 1 0.30353400 0.38156400 0.89686600 1
O O14 1 0.80353400 0.89686600 0.38156400 1
O O15 1 0.69646500 0.61843600 0.10313400 1
O O16 1 0.83868300 0.19393400 0.04190700 1
O O17 1 0.66131700 0.95809300 0.80606600 1
O O18 1 0.16131600 0.80606600 0.95809400 1
O O19 1 0.33868300 0.04190700 0.19393400 1
| # generated using pymatgen
data_NaMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66069446
_cell_length_b 8.75416777
_cell_length_c 5.43428255
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.34387721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn(SiO3)2
_chemical_formula_sum 'Na4 Mn4 Si8 O24'
_cell_volume 443.20269441
_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 0.00000000 0.29644700 0.75000000 1.0
Na Na1 1 0.00000000 0.70355300 0.25000000 1.0
Na Na2 1 0.50000000 0.79644700 0.75000000 1.0
Na Na3 1 0.50000000 0.20355300 0.25000000 1.0
Mn Mn4 1 0.00000000 0.90441950 0.75000000 1.0
Mn Mn5 1 0.00000000 0.09558050 0.25000000 1.0
Mn Mn6 1 0.50000000 0.40441950 0.75000000 1.0
Mn Mn7 1 0.50000000 0.59558050 0.25000000 1.0
Si Si8 1 0.79379700 0.58763200 0.74652600 1.0
Si Si9 1 0.79379700 0.41236800 0.24652600 1.0
Si Si10 1 0.20620300 0.58763200 0.75347400 1.0
Si Si11 1 0.20620300 0.41236800 0.25347400 1.0
Si Si12 1 0.29379700 0.08763200 0.74652600 1.0
Si Si13 1 0.29379700 0.91236800 0.24652600 1.0
Si Si14 1 0.70620300 0.08763200 0.75347400 1.0
Si Si15 1 0.70620300 0.91236800 0.25347400 1.0
O O16 1 0.85540200 0.50669800 0.52051400 1.0
O O17 1 0.14459800 0.50669800 0.97948600 1.0
O O18 1 0.14459800 0.49330200 0.47948600 1.0
O O19 1 0.85540200 0.49330200 0.02051400 1.0
O O20 1 0.86078450 0.75765150 0.80353500 1.0
O O21 1 0.13921550 0.75765150 0.69646500 1.0
O O22 1 0.13921550 0.24234850 0.19646500 1.0
O O23 1 0.86078450 0.24234850 0.30353500 1.0
O O24 1 0.61792050 0.42398650 0.16131700 1.0
O O25 1 0.38207950 0.42398650 0.33868300 1.0
O O26 1 0.38207950 0.57601350 0.83868300 1.0
O O27 1 0.61792050 0.57601350 0.66131700 1.0
O O28 1 0.35540200 0.00669800 0.52051400 1.0
O O29 1 0.64459800 0.00669800 0.97948600 1.0
O O30 1 0.64459800 0.99330200 0.47948600 1.0
O O31 1 0.35540200 0.99330200 0.02051400 1.0
O O32 1 0.36078450 0.25765150 0.80353500 1.0
O O33 1 0.63921550 0.25765150 0.69646500 1.0
O O34 1 0.63921550 0.74234850 0.19646500 1.0
O O35 1 0.36078450 0.74234850 0.30353500 1.0
O O36 1 0.11792050 0.92398650 0.16131700 1.0
O O37 1 0.88207950 0.92398650 0.33868300 1.0
O O38 1 0.88207950 0.07601350 0.83868300 1.0
O O39 1 0.11792050 0.07601350 0.66131700 1.0
| [
[
2.159187042294712,
4.488400356781684,
2.6492269962942294
],
[
4.345050101542277,
1.8912190276594085,
5.57509438881417
],
[
1.4445448749894898,
0.609783159623033,
6.223079372181323
],
[
5.059699948532178,
5.769848984056828,
2.0012313219220568
],
[
... | [
[
5.328789607748671,
0,
1.0655647092430656
],
[
1.1754475360883174,
6.379619384441092,
0.6402359058653335
],
[
0,
0,
6.51852077
]
] | [
11,
11,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.785675 | 2.8847 | 0.007696 | 15 | 15 | [
"Mn",
"Na",
"O",
"Si"
] |
mp-559933 | mp-559933 | Ba3In2Cl2O5 | # generated using pymatgen
data_Ba3In2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10970489
_cell_length_b 13.10970489
_cell_length_c 13.10970489
_cell_angle_alpha 161.11627881
_cell_angle_beta 161.11627881
_cell_angle_gamma 26.82935433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2Cl2O5
_chemical_formula_sum 'Ba3 In2 Cl2 O5'
_cell_volume 235.91745760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66124600 0.66124600 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Ba Ba2 1 0.33875400 0.33875400 0.00000000 1
In In3 1 0.91757200 0.91757200 0.00000000 1
In In4 1 0.08242800 0.08242800 0.00000000 1
Cl Cl5 1 0.20518900 0.20518900 0.00000000 1
Cl Cl6 1 0.79481100 0.79481100 0.00000000 1
O O7 1 0.59405900 0.09405900 0.50000000 1
O O8 1 0.90594100 0.40594100 0.50000000 1
O O9 1 0.40594100 0.90594100 0.50000000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.09405900 0.59405900 0.50000000 1
| # generated using pymatgen
data_Ba3In2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30120800
_cell_length_b 4.30120800
_cell_length_c 25.50405201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2Cl2O5
_chemical_formula_sum 'Ba6 In4 Cl4 O10'
_cell_volume 471.83491536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83875400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.66124600 1.0
Ba Ba3 1 0.00000000 0.00000000 0.33875400 1.0
Ba Ba4 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba5 1 0.50000000 0.50000000 0.16124600 1.0
In In6 1 0.50000000 0.50000000 0.58242800 1.0
In In7 1 0.00000000 0.00000000 0.91757200 1.0
In In8 1 0.00000000 0.00000000 0.08242800 1.0
In In9 1 0.50000000 0.50000000 0.41757200 1.0
Cl Cl10 1 0.00000000 0.00000000 0.79481100 1.0
Cl Cl11 1 0.50000000 0.50000000 0.70518900 1.0
Cl Cl12 1 0.50000000 0.50000000 0.29481100 1.0
Cl Cl13 1 0.00000000 0.00000000 0.20518900 1.0
O O14 1 0.50000000 0.00000000 0.90594100 1.0
O O15 1 0.50000000 0.00000000 0.59405900 1.0
O O16 1 0.00000000 0.50000000 0.59405900 1.0
O O17 1 0.00000000 0.00000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.90594100 1.0
O O19 1 0.00000000 0.50000000 0.40594100 1.0
O O20 1 0.00000000 0.50000000 0.09405900 1.0
O O21 1 0.50000000 0.00000000 0.09405900 1.0
O O22 1 0.50000000 0.50000000 0.50000000 1.0
O O23 1 0.50000000 0.00000000 0.40594100 1.0
| [
[
2.7280343966112466,
2.804552457954317,
3.294625869232366
],
[
2.062798411341049,
2.1206574088571544,
12.404105854124156
],
[
1.3975624260708515,
1.4367623597599932,
8.40388094901595
],
[
3.7855321277820586,
3.891711719919755,
9.653615543560825
],
[
... | [
[
4.242937692532708,
0,
-0.705599035870702
],
[
-0.11734086985060979,
4.24131481771431,
-0.7055990358809814
],
[
0,
0,
13.10970489
]
] | [
56,
56,
56,
49,
49,
17,
17,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.580105 | 1.4493 | 0.0052 | 139 | 139 | [
"Ba",
"Cl",
"In",
"O"
] |
mp-1205901 | mp-1205901 | Sm2Ge6Rh | # generated using pymatgen
data_Sm2Ge6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02662200
_cell_length_b 4.19604200
_cell_length_c 11.32640618
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.23895361
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge6Rh
_chemical_formula_sum 'Sm2 Ge6 Rh1'
_cell_volume 188.32198065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77879500 0.50000000 0.55758900 1
Sm Sm1 1 0.11545300 0.50000000 0.23090700 1
Ge Ge2 1 0.49613800 0.50000000 0.99227700 1
Ge Ge3 1 0.38408000 0.50000000 0.76816000 1
Ge Ge4 1 0.99351600 0.00000000 0.98703100 1
Ge Ge5 1 0.88095900 0.00000000 0.76191800 1
Ge Ge6 1 0.66596900 0.00000000 0.33193800 1
Ge Ge7 1 0.23599500 0.00000000 0.47199000 1
Rh Rh8 1 0.55609500 0.00000000 0.11218900 1
| # generated using pymatgen
data_Sm2Ge6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02662200
_cell_length_b 22.29206601
_cell_length_c 4.19604200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge6Rh
_chemical_formula_sum 'Sm4 Ge12 Rh2'
_cell_volume 376.64396145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22120500 0.50000000 1.0
Sm Sm1 1 0.50000000 0.38454600 0.50000000 1.0
Sm Sm2 1 0.50000000 0.72120500 0.50000000 1.0
Sm Sm3 1 0.00000000 0.88454600 0.50000000 1.0
Ge Ge4 1 0.50000000 0.00386100 0.50000000 1.0
Ge Ge5 1 0.50000000 0.11591950 0.50000000 1.0
Ge Ge6 1 0.00000000 0.00648400 0.00000000 1.0
Ge Ge7 1 0.00000000 0.11904050 0.00000000 1.0
Ge Ge8 1 0.00000000 0.33403050 0.00000000 1.0
Ge Ge9 1 0.50000000 0.26400450 0.00000000 1.0
Ge Ge10 1 0.00000000 0.50386100 0.50000000 1.0
Ge Ge11 1 0.00000000 0.61591950 0.50000000 1.0
Ge Ge12 1 0.50000000 0.50648400 0.00000000 1.0
Ge Ge13 1 0.50000000 0.61904050 0.00000000 1.0
Ge Ge14 1 0.50000000 0.83403050 0.00000000 1.0
Ge Ge15 1 0.00000000 0.76400450 0.00000000 1.0
Rh Rh16 1 0.00000000 0.44390500 0.00000000 1.0
Rh Rh17 1 0.50000000 0.94390500 0.00000000 1.0
| [
[
3.0859736212171835,
2.098021,
5.758058956283906
],
[
0.45748228030532734,
2.098021,
2.5327112808832357
],
[
1.965945827186167,
2.098021,
10.883822834243459
],
[
1.5219162275529448,
2.098021,
8.4255878887127
],
[
3.936805151878493,
0,
10.4... | [
[
3.9624979888381198,
0,
-0.7157474549992147
],
[
-2.5693347021939295e-16,
4.196042,
2.5693347021939295e-16
],
[
0,
0,
11.32640618
]
] | [
62,
62,
32,
32,
32,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.526946 | 0 | 0.066901 | 38 | 38 | [
"Ge",
"Rh",
"Sm"
] |
mp-1079307 | mp-1079307 | Dy3(CoGe2)2 | # generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70432638
_cell_length_b 5.70432638
_cell_length_c 8.00740058
_cell_angle_alpha 73.56770493
_cell_angle_beta 73.56770493
_cell_angle_gamma 42.99322886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CoGe2)2
_chemical_formula_sum 'Dy3 Co2 Ge4'
_cell_volume 169.26513590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.37655700 0.37655700 0.69326400 1
Dy Dy1 1 0.62344300 0.62344300 0.30673600 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.30909600 0.30909600 0.37157100 1
Co Co4 1 0.69090400 0.69090400 0.62842900 1
Ge Ge5 1 0.09829000 0.09829000 0.59979100 1
Ge Ge6 1 0.90171000 0.90171000 0.40020900 1
Ge Ge7 1 0.71002200 0.71002200 0.92045100 1
Ge Ge8 1 0.28997800 0.28997800 0.07954900 1
| # generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61505801
_cell_length_b 4.18065800
_cell_length_c 8.00740058
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.69986099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CoGe2)2
_chemical_formula_sum 'Dy6 Co4 Ge8'
_cell_volume 338.53027235
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.87655700 0.50000000 0.30673600 1.0
Dy Dy1 1 0.62344300 0.00000000 0.69326400 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy3 1 0.37655700 0.00000000 0.30673600 1.0
Dy Dy4 1 0.12344300 0.50000000 0.69326400 1.0
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.80909600 0.50000000 0.62842900 1.0
Co Co7 1 0.69090400 0.00000000 0.37157100 1.0
Co Co8 1 0.30909600 0.00000000 0.62842900 1.0
Co Co9 1 0.19090400 0.50000000 0.37157100 1.0
Ge Ge10 1 0.59829000 0.50000000 0.40020900 1.0
Ge Ge11 1 0.90171000 0.00000000 0.59979100 1.0
Ge Ge12 1 0.71002200 0.00000000 0.07954900 1.0
Ge Ge13 1 0.78997800 0.50000000 0.92045100 1.0
Ge Ge14 1 0.09829000 0.00000000 0.40020900 1.0
Ge Ge15 1 0.40171000 0.50000000 0.59979100 1.0
Ge Ge16 1 0.21002200 0.50000000 0.07954900 1.0
Ge Ge17 1 0.28997800 0.00000000 0.92045100 1.0
| [
[
2.090329001150508,
1.2483253258975944,
5.152854462704666
],
[
-1.311432438622987e-16,
3.807957030726896,
1.2408940957612882
],
[
0,
0,
0
],
[
2.090329001150508,
1.930529054018084,
2.359212589873309
],
[
2.7402904036822963e-16,
3.1257533026064... | [
[
4.1806580023010165,
0,
2.559914720423854e-16
],
[
-2.090329001150508,
5.056282356624491,
-1.613652021534046
],
[
0,
0,
8.00740058
]
] | [
66,
66,
66,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.719393 | 0 | 0.007275 | 12 | 12 | [
"Co",
"Dy",
"Ge"
] |
mp-675310 | mp-675310 | Na3(VSe2)5 | # generated using pymatgen
data_Na3(VSe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 38.01660923
_cell_length_b 22.29953114
_cell_length_c 14.77093128
_cell_angle_alpha 12.26883683
_cell_angle_beta 13.58720663
_cell_angle_gamma 9.06245488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(VSe2)5
_chemical_formula_sum 'Na3 V5 Se10'
_cell_volume 409.72361770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34601600 0.14104600 0.16846600 1
Na Na1 1 0.57575300 0.12097500 0.12975800 1
Na Na2 1 0.73681500 0.17836300 0.14278800 1
V V3 1 0.02940600 0.94032300 0.01547100 1
V V4 1 0.19392500 0.03688700 0.96326700 1
V V5 1 0.36353800 0.04142500 0.02885400 1
V V6 1 0.56576700 0.01285100 0.06520800 1
V V7 1 0.83008600 0.98857100 0.94125900 1
Se Se8 1 0.02880500 0.40259000 0.42920700 1
Se Se9 1 0.23457700 0.40006200 0.42578800 1
Se Se10 1 0.16257000 0.61432000 0.56639900 1
Se Se11 1 0.44651500 0.38827700 0.39430000 1
Se Se12 1 0.35510200 0.60623600 0.59582900 1
Se Se13 1 0.63887100 0.38479000 0.41587200 1
Se Se14 1 0.55486000 0.59919300 0.61082600 1
Se Se15 1 0.84039500 0.40670000 0.39209100 1
Se Se16 1 0.75510500 0.61254500 0.60493900 1
Se Se17 1 0.94185400 0.62494700 0.60977700 1
| # generated using pymatgen
data_Na3(VSe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20044225
_cell_length_b 8.46907675
_cell_length_c 9.50550473
_cell_angle_alpha 60.39583701
_cell_angle_beta 71.47043479
_cell_angle_gamma 76.50252921
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(VSe2)5
_chemical_formula_sum 'Na3 V5 Se10'
_cell_volume 409.72361770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65398400 0.50985000 0.00154400 1.0
Na Na1 1 0.42424700 0.49879400 0.40223900 1.0
Na Na2 1 0.26318500 0.49526000 0.79478100 1.0
V V3 1 0.97059400 0.00105900 0.01460600 1.0
V V4 1 0.80607500 0.99318000 0.38800400 1.0
V V5 1 0.63646200 0.00032700 0.79735500 1.0
V V6 1 0.43423300 0.00219600 0.20959300 1.0
V V7 1 0.16991400 0.00133900 0.59000200 1.0
Se Se8 1 0.97119500 0.78979100 0.88940700 1.0
Se Se9 1 0.76542300 0.77535300 0.29500400 1.0
Se Se10 1 0.83743000 0.21139200 0.50585900 1.0
Se Se11 1 0.55348500 0.81399400 0.67560700 1.0
Se Se12 1 0.64489800 0.21412400 0.91226900 1.0
Se Se13 1 0.36112900 0.81953100 0.07840400 1.0
Se Se14 1 0.44514000 0.20646900 0.31973900 1.0
Se Se15 1 0.15960500 0.79374300 0.47958100 1.0
Se Se16 1 0.24489500 0.17696200 0.72769400 1.0
Se Se17 1 0.05814600 0.19633500 0.11843200 1.0
| [
[
2.857031159263609,
3.5774691403796446,
6.886628656214085
],
[
2.375886326079334,
0.7246153105282218,
4.780416972376806
],
[
-0.08058126099721938,
5.198168695093375,
-0.8202654871413886
],
[
3.6189812582969774,
7.207091370747796,
4.798681429540239
],
... | [
[
6.159362076933381,
0,
-0.7125608215581417
],
[
-2.3968045608477806,
7.321787166714375,
-3.5173884509094204
],
[
0,
0,
9.085276801366323
]
] | [
11,
11,
11,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.083905 | 0.1373 | 0 | 1 | 1 | [
"Na",
"Se",
"V"
] |
mp-1221868 | mp-1221868 | MnCoCu4(SnS4)2 | # generated using pymatgen
data_MnCoCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43536400
_cell_length_b 6.67474044
_cell_length_c 10.18119861
_cell_angle_alpha 90.25448669
_cell_angle_beta 105.46653958
_cell_angle_gamma 114.00178982
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoCu4(SnS4)2
_chemical_formula_sum 'Mn1 Co1 Cu4 Sn2 S8'
_cell_volume 322.52663524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37499400 0.62502200 0.12470600 1
Co Co1 1 0.87491900 0.12501400 0.62518800 1
Cu Cu2 1 0.62366600 0.37349400 0.87326300 1
Cu Cu3 1 0.12611700 0.87639100 0.37661400 1
Cu Cu4 1 0.99714500 0.00039300 0.99847300 1
Cu Cu5 1 0.50273800 0.49966300 0.50145800 1
Sn Sn6 1 0.25102000 0.75028400 0.74798600 1
Sn Sn7 1 0.74872800 0.24974600 0.25205000 1
S S8 1 0.42405500 0.30733200 0.05072100 1
S S9 1 0.91856300 0.82129500 0.55350400 1
S S10 1 0.20594000 0.57753300 0.32132700 1
S S11 1 0.71379500 0.08044100 0.81217900 1
S S12 1 0.30725300 0.41439000 0.68328900 1
S S13 1 0.82919900 0.93048700 0.18607000 1
S S14 1 0.04383300 0.68534100 0.94189500 1
S S15 1 0.55803600 0.18317400 0.45127600 1
| # generated using pymatgen
data_MnCoCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43536400
_cell_length_b 6.67474044
_cell_length_c 10.18119861
_cell_angle_alpha 90.25448669
_cell_angle_beta 105.46653958
_cell_angle_gamma 114.00178982
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoCu4(SnS4)2
_chemical_formula_sum 'Mn1 Co1 Cu4 Sn2 S8'
_cell_volume 322.52663528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37499400 0.62502200 0.12470600 1.0
Co Co1 1 0.87491900 0.12501400 0.62518800 1.0
Cu Cu2 1 0.62366600 0.37349400 0.87326300 1.0
Cu Cu3 1 0.12611700 0.87639100 0.37661400 1.0
Cu Cu4 1 0.99714500 0.00039300 0.99847300 1.0
Cu Cu5 1 0.50273800 0.49966300 0.50145800 1.0
Sn Sn6 1 0.25102000 0.75028400 0.74798600 1.0
Sn Sn7 1 0.74872800 0.24974600 0.25205000 1.0
S S8 1 0.42405500 0.30733200 0.05072100 1.0
S S9 1 0.91856300 0.82129500 0.55350400 1.0
S S10 1 0.20594000 0.57753300 0.32132700 1.0
S S11 1 0.71379500 0.08044100 0.81217900 1.0
S S12 1 0.30725300 0.41439000 0.68328900 1.0
S S13 1 0.82919900 0.93048700 0.18607000 1.0
S S14 1 0.04383300 0.68534100 0.94189500 1.0
S S15 1 0.55803600 0.18317400 0.45127600 1.0
| [
[
0.19856040266540229,
3.7796586006448885,
0.7075808932834449
],
[
4.230090647727386,
0.7559897736415999,
5.093280389393529
],
[
2.211870916304166,
2.2586081920144605,
7.975800541771617
],
[
-1.8153747913986225,
5.299747497972511,
3.625595969122597
],
... | [
[
5.238529655582942,
0,
-1.4494788236031784
],
[
-2.825271409646809,
6.047240898152207,
-0.029646634193619934
],
[
0,
0,
10.18119861
]
] | [
25,
27,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.616896 | 0.1679 | 0.019406 | 1 | 1 | [
"Co",
"Cu",
"Mn",
"S",
"Sn"
] |
mp-5158 | mp-5158 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49905900
_cell_length_b 6.59908800
_cell_length_c 9.29709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K4 N4 O12'
_cell_volume 337.38000027
_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 0.25458000 0.58316700 1
K K1 1 0.75000000 0.74542000 0.41683300 1
K K2 1 0.25000000 0.75458000 0.91683300 1
K K3 1 0.75000000 0.24542000 0.08316700 1
N N4 1 0.25000000 0.41370100 0.24528300 1
N N5 1 0.75000000 0.58629900 0.75471700 1
N N6 1 0.25000000 0.91370100 0.25471700 1
N N7 1 0.75000000 0.08629900 0.74528300 1
O O8 1 0.04989100 0.91338000 0.18633400 1
O O9 1 0.54989100 0.08662000 0.81366600 1
O O10 1 0.45010900 0.41338000 0.31366600 1
O O11 1 0.95010900 0.58662000 0.68633400 1
O O12 1 0.75000000 0.08989300 0.60873600 1
O O13 1 0.25000000 0.91010700 0.39126400 1
O O14 1 0.75000000 0.58989300 0.89126400 1
O O15 1 0.25000000 0.41010700 0.10873600 1
O O16 1 0.95010900 0.08662000 0.81366600 1
O O17 1 0.45010900 0.91338000 0.18633400 1
O O18 1 0.54989100 0.58662000 0.68633400 1
O O19 1 0.04989100 0.41338000 0.31366600 1
| # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49905900
_cell_length_b 6.59908800
_cell_length_c 9.29709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K4 N4 O12'
_cell_volume 337.38000027
_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 0.75458000 0.08316700 1.0
K K1 1 0.75000000 0.24542000 0.91683300 1.0
K K2 1 0.25000000 0.25458000 0.41683300 1.0
K K3 1 0.75000000 0.74542000 0.58316700 1.0
N N4 1 0.25000000 0.91370100 0.74528300 1.0
N N5 1 0.75000000 0.08629900 0.25471700 1.0
N N6 1 0.25000000 0.41370100 0.75471700 1.0
N N7 1 0.75000000 0.58629900 0.24528300 1.0
O O8 1 0.45010900 0.41338000 0.68633400 1.0
O O9 1 0.95010900 0.58662000 0.31366600 1.0
O O10 1 0.04989100 0.91338000 0.81366600 1.0
O O11 1 0.54989100 0.08662000 0.18633400 1.0
O O12 1 0.75000000 0.58989300 0.10873600 1.0
O O13 1 0.25000000 0.41010700 0.89126400 1.0
O O14 1 0.75000000 0.08989300 0.39126400 1.0
O O15 1 0.25000000 0.91010700 0.60873600 1.0
O O16 1 0.54989100 0.58662000 0.31366600 1.0
O O17 1 0.04989100 0.41338000 0.68633400 1.0
O O18 1 0.95010900 0.08662000 0.18633400 1.0
O O19 1 0.45010900 0.91338000 0.81366600 1.0
| [
[
1.37476475,
1.6799958230399998,
5.421756084030001
],
[
4.12429425,
4.91909217696,
3.875333915970001
],
[
1.3747647499999998,
4.9795398230400005,
8.523878915970002
],
[
4.12429425,
1.61954817696,
0.7732110840300005
],
[
1.3747647499999998,
2.7... | [
[
5.499059,
0,
3.367202501336222e-16
],
[
-4.0407759982458543e-16,
6.599088,
4.0407759982458543e-16
],
[
0,
0,
9.29709
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.426689 | 2.9387 | 0 | 62 | 62 | [
"K",
"N",
"O"
] |
mp-1216945 | mp-1216945 | TiInPt2 | # generated using pymatgen
data_TiInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23899400
_cell_length_b 3.23899400
_cell_length_c 6.62818700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInPt2
_chemical_formula_sum 'Ti1 In1 Pt2'
_cell_volume 69.53685420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.28426300 1
Pt Pt3 1 0.50000000 0.50000000 0.71573700 1
| # generated using pymatgen
data_TiInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23899400
_cell_length_b 3.23899400
_cell_length_c 6.62818700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInPt2
_chemical_formula_sum 'Ti1 In1 Pt2'
_cell_volume 69.53685420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.28426300 1.0
Pt Pt3 1 0.50000000 0.50000000 0.71573700 1.0
| [
[
0,
0,
3.3140935
],
[
0,
0,
0
],
[
1.619497,
1.619497,
1.884148321181
],
[
1.619497,
1.619497,
4.744038678819
]
] | [
[
3.238994,
0,
1.983311817278741e-16
],
[
-1.983311817278741e-16,
3.238994,
1.983311817278741e-16
],
[
0,
0,
6.628187
]
] | [
22,
49,
78,
78
] | [
1,
1,
1
] | -0.68809 | 0 | 0.072892 | 123 | 123 | [
"In",
"Pt",
"Ti"
] |
mp-1104492 | mp-1104492 | FeSO4F | # generated using pymatgen
data_FeSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15935349
_cell_length_b 5.19946757
_cell_length_c 7.39938431
_cell_angle_alpha 69.84433657
_cell_angle_beta 69.68496050
_cell_angle_gamma 88.35310923
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO4F
_chemical_formula_sum 'Fe2 S2 O8 F2'
_cell_volume 173.81474557
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.61862500 0.91038100 0.74401900 1
S S3 1 0.38137500 0.08961900 0.25598100 1
O O4 1 0.74169300 0.75665600 0.60575500 1
O O5 1 0.25830700 0.24334400 0.39424500 1
O O6 1 0.67503000 0.21160100 0.62313500 1
O O7 1 0.32497000 0.78839900 0.37686500 1
O O8 1 0.31362800 0.83606900 0.83266200 1
O O9 1 0.68637200 0.16393100 0.16733800 1
O O10 1 0.73128700 0.83593400 0.91367300 1
O O11 1 0.26871300 0.16406600 0.08632700 1
F F12 1 0.93209900 0.65770700 0.23954300 1
F F13 1 0.06790100 0.34229300 0.76045700 1
| # generated using pymatgen
data_FeSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15935349
_cell_length_b 5.19946757
_cell_length_c 7.39938431
_cell_angle_alpha 110.15566343
_cell_angle_beta 110.31503950
_cell_angle_gamma 88.35310923
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO4F
_chemical_formula_sum 'Fe2 S2 O8 F2'
_cell_volume 173.81474521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.38137500 0.08961900 0.74401900 1.0
S S3 1 0.61862500 0.91038100 0.25598100 1.0
O O4 1 0.25830700 0.24334400 0.60575500 1.0
O O5 1 0.74169300 0.75665600 0.39424500 1.0
O O6 1 0.32497000 0.78839900 0.62313500 1.0
O O7 1 0.67503000 0.21160100 0.37686500 1.0
O O8 1 0.68637200 0.16393100 0.83266200 1.0
O O9 1 0.31362800 0.83606900 0.16733800 1.0
O O10 1 0.26871300 0.16406600 0.91367300 1.0
O O11 1 0.73128700 0.83593400 0.08632700 1.0
F F12 1 0.06790100 0.34229300 0.23954300 1.0
F F13 1 0.93209900 0.65770700 0.76045700 1.0
| [
[
-0.25196069996252524,
2.4274848365793025,
4.595487291581115
],
[
0,
0,
0
],
[
2.5344136223014666,
4.419872146019804,
8.244414244338556
],
[
1.8000955136985328,
0.435097527138801,
2.7377940990580036
],
[
3.2073349087001692,
3.6735419330134973,... | [
[
4.83843053592505,
0,
1.7912337602343296
],
[
-0.5039213999250505,
4.854969673158605,
1.791590273162229
],
[
0,
0,
7.39938431
]
] | [
26,
26,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.048003 | 2.1726 | 0.009631 | 2 | 2 | [
"F",
"Fe",
"O",
"S"
] |
mp-10886 | mp-10886 | Al3Cu2 | # generated using pymatgen
data_Al3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13798600
_cell_length_b 4.13798600
_cell_length_c 5.03083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Cu2
_chemical_formula_sum 'Al3 Cu2'
_cell_volume 74.60168786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.33333300 0.66666700 0.35203300 1
Al Al2 1 0.66666700 0.33333300 0.64796700 1
Cu Cu3 1 0.33333300 0.66666700 0.84086800 1
Cu Cu4 1 0.66666700 0.33333300 0.15913200 1
| # generated using pymatgen
data_Al3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13798600
_cell_length_b 4.13798600
_cell_length_c 5.03083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Cu2
_chemical_formula_sum 'Al3 Cu2'
_cell_volume 74.60168778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.33333333 0.66666667 0.35203300 1.0
Al Al2 1 0.66666667 0.33333333 0.64796700 1.0
Cu Cu3 1 0.33333333 0.66666667 0.84086800 1.0
Cu Cu4 1 0.66666667 0.33333333 0.15913200 1.0
| [
[
0,
0,
0
],
[
2.068992998436359,
1.194533665802374,
3.2598144144780004
],
[
6.890836061487879e-17,
2.3890673316047484,
1.7710195855220006
],
[
2.068992998436359,
1.194533665802374,
0.800566676088001
],
[
6.890836061487879e-17,
2.38906733160474... | [
[
4.137985996872718,
0,
1.1721960311602518e-15
],
[
-2.0689929984363604,
3.583600997407122,
2.5337856549082797e-16
],
[
0,
0,
5.030834
]
] | [
13,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.158314 | 0 | 0.033896 | 164 | 164 | [
"Al",
"Cu"
] |
mp-1206049 | mp-1206049 | Rb2SnF6 | # generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06066500
_cell_length_b 6.15195138
_cell_length_c 6.15195138
_cell_angle_alpha 119.99999334
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnF6
_chemical_formula_sum 'Rb2 Sn1 F6'
_cell_volume 165.86854663
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68277300 0.66666700 0.33333300 1
Rb Rb1 1 0.31722700 0.33333300 0.66666700 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77890700 0.15693400 0.31386800 1
F F4 1 0.22109300 0.84306600 0.68613200 1
F F5 1 0.77890700 0.15693400 0.84306600 1
F F6 1 0.22109300 0.84306600 0.15693400 1
F F7 1 0.77890700 0.68613200 0.84306600 1
F F8 1 0.22109300 0.31386800 0.15693400 1
| # generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15195138
_cell_length_b 6.15195138
_cell_length_c 5.06066500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnF6
_chemical_formula_sum 'Rb2 Sn1 F6'
_cell_volume 165.86853545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.68277300 1.0
Rb Rb1 1 0.33333333 0.66666667 0.31722700 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.15693400 0.31386800 0.77890700 1.0
F F4 1 0.84306600 0.68613200 0.22109300 1.0
F F5 1 0.15693400 0.84306600 0.77890700 1.0
F F6 1 0.84306600 0.15693400 0.22109300 1.0
F F7 1 0.68613200 0.84306600 0.77890700 1.0
F F8 1 0.31386800 0.15693400 0.22109300 1.0
| [
[
3.455285424045,
1.7759155118249386,
3.075975483569492
],
[
1.6053795759549998,
3.5518310236498767,
-4.128610173849468e-7
],
[
0,
0,
0
],
[
3.9417873931550003,
1.672209149596409,
-1.9437579230557622e-7
],
[
1.118877606845,
3.6555373858784055,
... | [
[
5.060665,
0,
3.09876359690352e-16
],
[
-3.2623038706688165e-16,
5.327746535474815,
-3.0759763092915255
],
[
0,
0,
6.15195138
]
] | [
37,
37,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.033179 | 5.1882 | 0 | 164 | 164 | [
"F",
"Rb",
"Sn"
] |
mp-1539893 | mp-1539893 | CaCrF4 | # generated using pymatgen
data_CaCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64265248
_cell_length_b 6.64265248
_cell_length_c 6.64265248
_cell_angle_alpha 131.13125043
_cell_angle_beta 131.13125043
_cell_angle_gamma 71.60463248
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrF4
_chemical_formula_sum 'Ca2 Cr2 F8'
_cell_volume 162.70261330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.00000000 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.93781500 0.43781500 0.11941400 1
F F5 1 0.68160000 0.18160000 0.11941400 1
F F6 1 0.06218500 0.56218500 0.88058600 1
F F7 1 0.56218500 0.68160000 0.50000000 1
F F8 1 0.31840000 0.81840000 0.88058600 1
F F9 1 0.81840000 0.93781500 0.50000000 1
F F10 1 0.43781500 0.31840000 0.50000000 1
F F11 1 0.18160000 0.06218500 0.50000000 1
| # generated using pymatgen
data_CaCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49547600
_cell_length_b 5.49547600
_cell_length_c 10.77491600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrF4
_chemical_formula_sum 'Ca4 Cr4 F16'
_cell_volume 325.40522697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.25000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.75000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.80970700 0.30970700 0.37189200 1.0
F F9 1 0.30970700 0.80970700 0.12810800 1.0
F F10 1 0.69029300 0.19029300 0.12810800 1.0
F F11 1 0.19029300 0.30970700 0.12810800 1.0
F F12 1 0.19029300 0.69029300 0.37189200 1.0
F F13 1 0.69029300 0.80970700 0.37189200 1.0
F F14 1 0.30970700 0.19029300 0.37189200 1.0
F F15 1 0.80970700 0.69029300 0.12810800 1.0
F F16 1 0.30970700 0.80970700 0.87189200 1.0
F F17 1 0.80970700 0.30970700 0.62810800 1.0
F F18 1 0.19029300 0.69029300 0.62810800 1.0
F F19 1 0.69029300 0.80970700 0.62810800 1.0
F F20 1 0.69029300 0.19029300 0.87189200 1.0
F F21 1 0.19029300 0.30970700 0.87189200 1.0
F F22 1 0.80970700 0.69029300 0.87189200 1.0
F F23 1 0.30970700 0.19029300 0.62810800 1.0
| [
[
2.9778447566761708,
3.6716365768975154,
-0.08848519257647158
],
[
0.992614918892057,
1.2238788589658385,
2.184722429141176
],
[
4.486868480546968,
2.447757717931677,
3.232841047293912
],
[
1.4688210328053741,
4.895515435863354,
3.232841047553145
],
[... | [
[
5.003277285525708,
0,
-2.2732076219768804
],
[
-1.0328176099574797,
4.895515435863354,
-2.2732076214584147
],
[
0,
0,
6.64265248
]
] | [
20,
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.536769 | 0 | 0 | 140 | 140 | [
"Ca",
"Cr",
"F"
] |
mp-758978 | mp-758978 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77150298
_cell_length_b 5.77150298
_cell_length_c 5.61588311
_cell_angle_alpha 61.61058602
_cell_angle_beta 61.61058602
_cell_angle_gamma 93.43545162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(NiO2)4
_chemical_formula_sum 'Li3 Ni4 O8'
_cell_volume 134.53033079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.77313600 0.22686400 0.50000000 1
O O8 1 0.77845600 0.77845600 0.96935200 1
O O9 1 0.77724700 0.22275300 0.00000000 1
O O10 1 0.77691400 0.77691400 0.46542400 1
O O11 1 0.22308600 0.22308600 0.53457600 1
O O12 1 0.22275300 0.77724700 0.00000000 1
O O13 1 0.22154400 0.22154400 0.03064800 1
O O14 1 0.22686400 0.77313600 0.50000000 1
| # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91380601
_cell_length_b 8.40313401
_cell_length_c 5.61588311
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.90813338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(NiO2)4
_chemical_formula_sum 'Li6 Ni8 O16'
_cell_volume 269.06066180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Li Li4 1 0.25000000 0.75000000 0.50000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.22686400 0.50000000 1.0
O O15 1 0.22154400 0.00000000 0.96935200 1.0
O O16 1 0.00000000 0.22275300 0.00000000 1.0
O O17 1 0.22308600 0.00000000 0.46542400 1.0
O O18 1 0.77691400 0.00000000 0.53457600 1.0
O O19 1 0.50000000 0.27724700 0.00000000 1.0
O O20 1 0.77845600 0.00000000 0.03064800 1.0
O O21 1 0.50000000 0.27313600 0.50000000 1.0
O O22 1 0.50000000 0.72686400 0.50000000 1.0
O O23 1 0.72154400 0.50000000 0.96935200 1.0
O O24 1 0.50000000 0.72275300 0.00000000 1.0
O O25 1 0.72308600 0.50000000 0.46542400 1.0
O O26 1 0.27691400 0.50000000 0.53457600 1.0
O O27 1 0.00000000 0.77724700 0.00000000 1.0
O O28 1 0.27845600 0.50000000 0.03064800 1.0
O O29 1 0.00000000 0.77313600 0.50000000 1.0
| [
[
4.123338883093664,
2.359014726169709,
-1.1621427669947209
],
[
0.8359322896145935,
4.718029452339418,
-1.204831228013523
],
[
-0.8171581012881594,
2.359014726169709,
4.393745920322559
],
[
1.6530903909027526,
2.359014726169709,
0.17292583166391884
],
... | [
[
4.9404969843818245,
0,
-2.6701371973172794
],
[
-1.6343162025763187,
4.718029452339418,
-2.7555141193548836
],
[
0,
0,
5.77150298
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.313812 | 0 | 0.055798 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-1025168 | mp-1025168 | RuF6 | # generated using pymatgen
data_RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47227596
_cell_length_b 5.47227596
_cell_length_c 5.47227654
_cell_angle_alpha 109.47121209
_cell_angle_beta 109.47122491
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuF6
_chemical_formula_sum 'Ru1 F6'
_cell_volume 126.14851694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
F F1 1 0.00000000 0.29406200 0.29406200 1
F F2 1 0.00000000 0.70593800 0.70593800 1
F F3 1 0.29406200 0.00000000 0.29406200 1
F F4 1 0.70593800 0.00000000 0.70593800 1
F F5 1 0.29406200 0.29406200 0.00000000 1
F F6 1 0.70593800 0.70593800 0.00000000 1
| # generated using pymatgen
data_RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31884033
_cell_length_b 6.31884033
_cell_length_c 6.31884033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuF6
_chemical_formula_sum 'Ru2 F12'
_cell_volume 252.29703367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.29406200 0.00000000 1.0
F F3 1 0.00000000 0.70593800 0.00000000 1.0
F F4 1 0.29406200 0.00000000 0.00000000 1.0
F F5 1 0.70593800 0.00000000 0.00000000 1.0
F F6 1 0.00000000 0.00000000 0.70593800 1.0
F F7 1 0.00000000 0.00000000 0.29406200 1.0
F F8 1 0.50000000 0.79406200 0.50000000 1.0
F F9 1 0.50000000 0.20593800 0.50000000 1.0
F F10 1 0.79406200 0.50000000 0.50000000 1.0
F F11 1 0.20593800 0.50000000 0.50000000 1.0
F F12 1 0.50000000 0.50000000 0.20593800 1.0
F F13 1 0.50000000 0.50000000 0.79406200 1.0
| [
[
0,
0,
0
],
[
3.642154444540932,
4.1538851409403166e-17,
2.575392105746663
],
[
1.5171576261238178,
3.94447245442612e-16,
1.0727924455123188
],
[
1.8210775121069562,
3.1541977745135568,
-2.575391289501848
],
[
0.7585789337947466,
1.31389683792... | [
[
5.15931207066475,
0,
-1.8240914087410185
],
[
-2.5796556247630473,
4.468094612435592,
-1.8240919862622937
],
[
0,
0,
5.47227596
]
] | [
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.902815 | 0 | 0.004767 | 229 | 229 | [
"Ru",
"F"
] |
mp-20966 | mp-20966 | Ba2UCoO6 | # generated using pymatgen
data_Ba2UCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97377102
_cell_length_b 5.97377102
_cell_length_c 5.97377102
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCoO6
_chemical_formula_sum 'Ba2 U1 Co1 O6'
_cell_volume 150.74076606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75162900 0.24837100 0.75162900 1
O O5 1 0.24837100 0.24837100 0.75162900 1
O O6 1 0.75162900 0.75162900 0.24837100 1
O O7 1 0.75162900 0.24837100 0.24837100 1
O O8 1 0.24837100 0.75162900 0.24837100 1
O O9 1 0.24837100 0.75162900 0.75162900 1
| # generated using pymatgen
data_Ba2UCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44818799
_cell_length_b 8.44818799
_cell_length_c 8.44818799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCoO6
_chemical_formula_sum 'Ba8 U4 Co4 O24'
_cell_volume 602.96306317
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
U U8 1 0.00000000 0.00000000 0.00000000 1.0
U U9 1 0.00000000 0.50000000 0.50000000 1.0
U U10 1 0.50000000 0.00000000 0.50000000 1.0
U U11 1 0.50000000 0.50000000 0.00000000 1.0
Co Co12 1 0.00000000 0.50000000 0.00000000 1.0
Co Co13 1 0.00000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.25162900 1.0
O O17 1 0.74837100 0.50000000 0.00000000 1.0
O O18 1 0.75162900 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.24837100 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.74837100 1.0
O O21 1 0.00000000 0.75162900 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.75162900 1.0
O O23 1 0.74837100 0.00000000 0.50000000 1.0
O O24 1 0.75162900 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.74837100 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.24837100 1.0
O O27 1 0.00000000 0.25162900 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.75162900 1.0
O O29 1 0.24837100 0.50000000 0.50000000 1.0
O O30 1 0.25162900 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.24837100 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.24837100 1.0
O O33 1 0.50000000 0.75162900 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.25162900 1.0
O O35 1 0.24837100 0.00000000 0.00000000 1.0
O O36 1 0.25162900 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.74837100 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.74837100 1.0
O O39 1 0.50000000 0.25162900 0.00000000 1.0
| [
[
5.173437459711278,
3.658172709806352,
8.96065653
],
[
1.7244791532370927,
1.219390903268784,
2.9868855099999987
],
[
0,
0,
0
],
[
3.4489583064741853,
2.4387818065375675,
5.973771019999999
],
[
4.316816236173977,
1.2114453521430852,
4.4705... | [
[
5.173437459711279,
0,
2.9868855099999996
],
[
1.724479153237092,
4.877563613075136,
2.9868855099999996
],
[
0,
0,
5.97377102
]
] | [
56,
56,
92,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.00626 | 0 | 0.016199 | 225 | 225 | [
"Ba",
"Co",
"O",
"U"
] |
mp-989552 | mp-989552 | LaMoN3 | # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74091048
_cell_length_b 5.74091048
_cell_length_c 5.74090964
_cell_angle_alpha 59.84629482
_cell_angle_beta 59.84629482
_cell_angle_gamma 59.84629786
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMoN3
_chemical_formula_sum 'La2 Mo2 N6'
_cell_volume 133.32442033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73969000 0.73969000 0.73969000 1
La La1 1 0.23969000 0.23969000 0.23969000 1
Mo Mo2 1 0.48841000 0.48841000 0.48841000 1
Mo Mo3 1 0.98841000 0.98841000 0.98841000 1
N N4 1 0.82212000 0.70542000 0.26266000 1
N N5 1 0.26266000 0.82212000 0.70542000 1
N N6 1 0.70542000 0.26266000 0.82212000 1
N N7 1 0.20542000 0.32212000 0.76266000 1
N N8 1 0.76266000 0.20542000 0.32212000 1
N N9 1 0.32212000 0.76266000 0.20542000 1
| # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72756765
_cell_length_b 5.72756765
_cell_length_c 14.07861355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMoN3
_chemical_formula_sum 'La6 Mo6 N18'
_cell_volume 399.97327617
_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
La La0 1 0.66666667 0.33333333 0.07302333 1.0
La La1 1 0.00000000 0.00000000 0.23969000 1.0
La La2 1 0.33333333 0.66666667 0.40635667 1.0
La La3 1 0.66666667 0.33333333 0.57302333 1.0
La La4 1 0.00000000 0.00000000 0.73969000 1.0
La La5 1 0.33333333 0.66666667 0.90635667 1.0
Mo Mo6 1 0.33333333 0.66666667 0.15507667 1.0
Mo Mo7 1 0.66666667 0.33333333 0.32174333 1.0
Mo Mo8 1 0.00000000 0.00000000 0.48841000 1.0
Mo Mo9 1 0.33333333 0.66666667 0.65507667 1.0
Mo Mo10 1 0.66666667 0.33333333 0.82174333 1.0
Mo Mo11 1 0.00000000 0.00000000 0.98841000 1.0
N N12 1 0.55872000 0.00074000 0.26340000 1.0
N N13 1 0.99926000 0.55798000 0.26340000 1.0
N N14 1 0.44202000 0.44128000 0.26340000 1.0
N N15 1 0.10868667 0.33407333 0.09673333 1.0
N N16 1 0.66592667 0.77461333 0.09673333 1.0
N N17 1 0.22538667 0.89131333 0.09673333 1.0
N N18 1 0.22538667 0.33407333 0.59673333 1.0
N N19 1 0.66592667 0.89131333 0.59673333 1.0
N N20 1 0.10868667 0.77461333 0.59673333 1.0
N N21 1 0.77535333 0.66740667 0.43006667 1.0
N N22 1 0.33259333 0.10794667 0.43006667 1.0
N N23 1 0.89205333 0.22464667 0.43006667 1.0
N N24 1 0.89205333 0.66740667 0.93006667 1.0
N N25 1 0.33259333 0.22464667 0.93006667 1.0
N N26 1 0.77535333 0.10794667 0.93006667 1.0
N N27 1 0.44202000 0.00074000 0.76340000 1.0
N N28 1 0.99926000 0.44128000 0.76340000 1.0
N N29 1 0.55872000 0.55798000 0.76340000 1.0
| [
[
4.8995991400456065,
3.460525624439173,
8.710025339377745
],
[
1.5876717515141903,
1.121352711165252,
2.982443361911411
],
[
3.2351569116652583,
2.284950885144231,
5.860965198139064
],
[
6.5470843001966745,
4.624123798418151,
5.847637535605397
],
[
... | [
[
4.964055975994407,
0,
2.8571271574663335
],
[
1.6597988010684253,
4.678345826547841,
2.8571271574663335
],
[
0,
0,
5.74090964
]
] | [
57,
57,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.08525 | 1.2125 | 0.029349 | 161 | 161 | [
"La",
"Mo",
"N"
] |
mp-1216615 | mp-1216615 | TlCoNiS2 | # generated using pymatgen
data_TlCoNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24831159
_cell_length_b 7.24831159
_cell_length_c 7.24831159
_cell_angle_alpha 150.35269865
_cell_angle_beta 150.35269865
_cell_angle_gamma 42.42392524
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoNiS2
_chemical_formula_sum 'Tl1 Co1 Ni1 S2'
_cell_volume 92.95128835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
S S3 1 0.65497400 0.65497400 0.00000000 1
S S4 1 0.34502600 0.34502600 0.00000000 1
| # generated using pymatgen
data_TlCoNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70888600
_cell_length_b 3.70888600
_cell_length_c 13.51445200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoNiS2
_chemical_formula_sum 'Tl2 Co2 Ni2 S4'
_cell_volume 185.90257675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.84502600 1.0
S S7 1 0.00000000 0.00000000 0.65497400 1.0
S S8 1 0.00000000 0.00000000 0.34502600 1.0
S S9 1 0.50000000 0.50000000 0.15497400 1.0
| [
[
0,
0,
0
],
[
0.7080147747932147,
2.682480629603215,
2.675256510541212
],
[
2.6263024899450387,
0.8941602098677379,
2.675256510583514
],
[
2.183891116154672,
2.342606757191647,
1.0035909608468063
],
[
1.1504261485835807,
1.2340340822793048,
... | [
[
3.585446347520951,
0,
-0.9488992843953352
],
[
-0.25112908278269697,
3.576640839470953,
-0.9488992844799383
],
[
0,
0,
7.24831159
]
] | [
81,
27,
28,
16,
16
] | [
1,
1,
1
] | -0.531572 | 0 | 0.067156 | 119 | 119 | [
"Co",
"Ni",
"S",
"Tl"
] |
mp-165 | mp-165 | Si | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85048180
_cell_length_b 3.85048180
_cell_length_c 6.36568600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si4
_cell_volume 81.73461275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.33333300 0.66666700 0.06295600 1
Si Si1 1 0.66666700 0.33333300 0.56295600 1
Si Si2 1 0.33333300 0.66666700 0.43704400 1
Si Si3 1 0.66666700 0.33333300 0.93704400 1
| # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85048180
_cell_length_b 3.85048180
_cell_length_c 6.36568600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si4
_cell_volume 81.73460987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.33333333 0.66666667 0.06295600 1.0
Si Si1 1 0.66666667 0.33333333 0.56295600 1.0
Si Si2 1 0.33333333 0.66666667 0.43704400 1.0
Si Si3 1 0.66666667 0.33333333 0.93704400 1.0
| [
[
1.9252409989400194,
1.1115383328288613,
5.964927872184001
],
[
7.954814592666161e-17,
2.223076665657723,
2.7820848721840004
],
[
1.9252409989400194,
1.1115383328288613,
3.583601127816001
],
[
7.954814592666161e-17,
2.223076665657723,
0.40075812781600134
... | [
[
3.850481997880038,
0,
1.090752776684133e-15
],
[
-1.9252409989400188,
3.3346149984865843,
2.3577401057725696e-16
],
[
0,
0,
6.365686
]
] | [
14,
14,
14,
14
] | [
1,
1,
1
] | 0.013417 | 0.5139 | 0.013417 | 194 | 194 | [
"Si"
] |
mp-1218356 | mp-1218356 | SrAlGa | # generated using pymatgen
data_SrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40418827
_cell_length_b 4.40418827
_cell_length_c 4.83249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000402
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlGa
_chemical_formula_sum 'Sr1 Al1 Ga1'
_cell_volume 81.17719645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_SrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40418827
_cell_length_b 4.40418827
_cell_length_c 4.83249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlGa
_chemical_formula_sum 'Sr1 Al1 Ga1'
_cell_volume 81.17719983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
2.8110151234896607e-16,
2.5427593347475734,
4.832498000000001
],
[
0,
0,
2.416249
],
[
2.2020940011957415,
1.2713796673737865,
2.4162490000000005
]
] | [
[
4.404188002391482,
0,
1.2476049220051747e-15
],
[
-2.2020940011957406,
3.81413900212136,
2.696787533848909e-16
],
[
0,
0,
4.832498
]
] | [
38,
13,
31
] | [
1,
1,
1
] | -0.369505 | 0 | 0.011317 | 187 | 187 | [
"Al",
"Ga",
"Sr"
] |
mp-1213082 | mp-1213082 | ErGaO3 | # generated using pymatgen
data_ErGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26975400
_cell_length_b 5.57494900
_cell_length_c 7.61208800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaO3
_chemical_formula_sum 'Er4 Ga4 O12'
_cell_volume 223.63256306
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.01921900 0.43150600 0.25000000 1
Er Er1 1 0.98078100 0.56849400 0.75000000 1
Er Er2 1 0.51921900 0.06849400 0.75000000 1
Er Er3 1 0.48078100 0.93150600 0.25000000 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.30704300 0.19455800 0.05853800 1
O O9 1 0.69295700 0.80544200 0.94146200 1
O O10 1 0.80704300 0.30544200 0.94146200 1
O O11 1 0.69295700 0.80544200 0.55853800 1
O O12 1 0.19295700 0.69455800 0.05853800 1
O O13 1 0.30704300 0.19455800 0.44146200 1
O O14 1 0.19295700 0.69455800 0.44146200 1
O O15 1 0.80704300 0.30544200 0.55853800 1
O O16 1 0.61470200 0.54123600 0.25000000 1
O O17 1 0.38529800 0.45876400 0.75000000 1
O O18 1 0.11470200 0.95876400 0.75000000 1
O O19 1 0.88529800 0.04123600 0.25000000 1
| # generated using pymatgen
data_ErGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26975400
_cell_length_b 5.57494900
_cell_length_c 7.61208800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaO3
_chemical_formula_sum 'Er4 Ga4 O12'
_cell_volume 223.63256306
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.01921900 0.43150600 0.25000000 1.0
Er Er1 1 0.98078100 0.56849400 0.75000000 1.0
Er Er2 1 0.51921900 0.06849400 0.75000000 1.0
Er Er3 1 0.48078100 0.93150600 0.25000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.30704300 0.19455800 0.05853800 1.0
O O9 1 0.69295700 0.80544200 0.94146200 1.0
O O10 1 0.80704300 0.30544200 0.94146200 1.0
O O11 1 0.69295700 0.80544200 0.55853800 1.0
O O12 1 0.19295700 0.69455800 0.05853800 1.0
O O13 1 0.30704300 0.19455800 0.44146200 1.0
O O14 1 0.19295700 0.69455800 0.44146200 1.0
O O15 1 0.80704300 0.30544200 0.55853800 1.0
O O16 1 0.61470200 0.54123600 0.25000000 1.0
O O17 1 0.38529800 0.45876400 0.75000000 1.0
O O18 1 0.11470200 0.95876400 0.75000000 1.0
O O19 1 0.88529800 0.04123600 0.25000000 1.0
| [
[
0.10127940212599984,
2.405623943194,
1.9030220000000002
],
[
5.168474597874,
3.1693250568060005,
5.709066000000001
],
[
2.736156402126,
0.381850556806,
5.709066
],
[
2.5335975978739995,
5.193098443194,
1.9030220000000004
],
[
0,
0,
0
],... | [
[
5.269754,
0,
3.2267936841969804e-16
],
[
-3.413671724129869e-16,
5.574949,
3.413671724129869e-16
],
[
0,
0,
7.612088
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.147626 | 3.6631 | 0.050675 | 62 | 62 | [
"Er",
"Ga",
"O"
] |
mp-1029112 | mp-1029112 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44873155
_cell_length_b 3.44873155
_cell_length_c 39.35916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 405.41080054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70485600 1
Te Te1 1 0.33333300 0.66666700 0.04687600 1
Te Te2 1 0.33333300 0.66666700 0.42256700 1
Te Te3 1 0.33333300 0.66666700 0.14099600 1
Te Te4 1 0.33333300 0.66666700 0.51666700 1
Te Te5 1 0.00000000 0.00000000 0.61026300 1
Mo Mo6 1 0.00000000 0.00000000 0.09391200 1
Mo Mo7 1 0.00000000 0.00000000 0.46961800 1
W W8 1 0.33333300 0.66666700 0.28178900 1
W W9 1 0.33333300 0.66666700 0.65760300 1
S S10 1 0.00000000 0.00000000 0.31973000 1
S S11 1 0.00000000 0.00000000 0.24387000 1
| # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44873155
_cell_length_b 3.44873155
_cell_length_c 39.35916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 405.41076571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70485600 1.0
Te Te1 1 0.33333333 0.66666667 0.04687600 1.0
Te Te2 1 0.33333333 0.66666667 0.42256700 1.0
Te Te3 1 0.33333333 0.66666667 0.14099600 1.0
Te Te4 1 0.33333333 0.66666667 0.51666700 1.0
Te Te5 1 0.00000000 0.00000000 0.61026300 1.0
Mo Mo6 1 0.00000000 0.00000000 0.09391200 1.0
Mo Mo7 1 0.00000000 0.00000000 0.46961800 1.0
W W8 1 0.33333333 0.66666667 0.28178900 1.0
W W9 1 0.33333333 0.66666667 0.65760300 1.0
S S10 1 0.00000000 0.00000000 0.31973000 1.0
S S11 1 0.00000000 0.00000000 0.24387000 1.0
| [
[
0,
0,
11.616621099616
],
[
1.72436600149424,
0.9955630007887875,
37.514163828336
],
[
1.72436600149424,
0.9955630007887875,
22.727280146012
],
[
1.72436600149424,
0.9955630007887875,
33.809679312656
],
[
1.72436600149424,
0.9955630007887875,
... | [
[
3.448732002988479,
0,
9.769462655247328e-16
],
[
-1.7243660014942386,
2.9866890023663624,
2.111739026912995e-16
],
[
0,
0,
39.359164
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.593716 | 0.2299 | 0.069933 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-19800 | mp-19800 | Fe11Si5 | # generated using pymatgen
data_Fe11Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57014900
_cell_length_b 5.57014900
_cell_length_c 5.57014900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11Si5
_chemical_formula_sum 'Fe11 Si5'
_cell_volume 172.82256150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25282800 0.74717200 0.74717200 1
Fe Fe1 1 0.74717200 0.25282800 0.74717200 1
Fe Fe2 1 0.74717200 0.74717200 0.74717200 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.74717200 0.74717200 0.25282800 1
Fe Fe7 1 0.74717200 0.25282800 0.25282800 1
Fe Fe8 1 0.25282800 0.25282800 0.74717200 1
Fe Fe9 1 0.25282800 0.74717200 0.25282800 1
Fe Fe10 1 0.25282800 0.25282800 0.25282800 1
Si Si11 1 0.50000000 0.50000000 0.50000000 1
Si Si12 1 0.00000000 0.50000000 0.50000000 1
Si Si13 1 0.50000000 0.00000000 0.50000000 1
Si Si14 1 0.50000000 0.50000000 0.00000000 1
Si Si15 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Fe11Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57014900
_cell_length_b 5.57014900
_cell_length_c 5.57014900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11Si5
_chemical_formula_sum 'Fe11 Si5'
_cell_volume 172.82256150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25282800 0.74717200 0.74717200 1.0
Fe Fe1 1 0.74717200 0.25282800 0.74717200 1.0
Fe Fe2 1 0.74717200 0.74717200 0.74717200 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.74717200 0.74717200 0.25282800 1.0
Fe Fe7 1 0.74717200 0.25282800 0.25282800 1.0
Fe Fe8 1 0.25282800 0.25282800 0.74717200 1.0
Fe Fe9 1 0.25282800 0.74717200 0.25282800 1.0
Fe Fe10 1 0.25282800 0.25282800 0.25282800 1.0
Si Si11 1 0.50000000 0.50000000 0.50000000 1.0
Si Si12 1 0.00000000 0.50000000 0.50000000 1.0
Si Si13 1 0.50000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.00000000 1.0
Si Si15 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.4082896313719997,
4.161859368628,
4.161859368628
],
[
4.161859368628,
1.408289631372,
4.161859368628
],
[
4.161859368628,
4.161859368628,
4.161859368628
],
[
2.7850745,
0,
1.7053662859059576e-16
],
[
0,
0,
2.7850745
],
[
-1.7053... | [
[
5.570149,
0,
3.410732571811915e-16
],
[
-3.410732571811915e-16,
5.570149,
3.410732571811915e-16
],
[
0,
0,
5.570149
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.327894 | 0 | 0.019162 | 221 | 221 | [
"Fe",
"Si"
] |
mp-1106240 | mp-1106240 | Tm2Ge5Ru3 | # generated using pymatgen
data_Tm2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44961922
_cell_length_b 8.44961922
_cell_length_c 8.44961922
_cell_angle_alpha 140.27103362
_cell_angle_beta 108.84316680
_cell_angle_gamma 84.71813998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ge5Ru3
_chemical_formula_sum 'Tm4 Ge10 Ru6'
_cell_volume 352.52011953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87055700 0.13915900 0.73139700 1
Tm Tm1 1 0.12944300 0.86084100 0.26860300 1
Tm Tm2 1 0.40776200 0.63915900 0.76860300 1
Tm Tm3 1 0.59223800 0.36084100 0.23139700 1
Ge Ge4 1 0.50000000 0.25000000 0.75000000 1
Ge Ge5 1 0.50000000 0.75000000 0.25000000 1
Ge Ge6 1 0.20690100 0.45690100 0.25000000 1
Ge Ge7 1 0.79309900 0.04309900 0.25000000 1
Ge Ge8 1 0.79309900 0.54309900 0.75000000 1
Ge Ge9 1 0.20690100 0.95690100 0.75000000 1
Ge Ge10 1 0.08849700 0.41229800 0.67619900 1
Ge Ge11 1 0.91150300 0.58770200 0.32380100 1
Ge Ge12 1 0.73610000 0.91229800 0.82380100 1
Ge Ge13 1 0.26390000 0.08770200 0.17619900 1
Ru Ru14 1 0.00000000 0.25000000 0.25000000 1
Ru Ru15 1 0.00000000 0.75000000 0.75000000 1
Ru Ru16 1 0.26034400 0.35204100 0.90830300 1
Ru Ru17 1 0.73965600 0.64795900 0.09169700 1
Ru Ru18 1 0.44373800 0.85204100 0.59169700 1
Ru Ru19 1 0.55626200 0.14795900 0.40830300 1
| # generated using pymatgen
data_Tm2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74230400
_cell_length_b 9.83225800
_cell_length_c 12.48747001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ge5Ru3
_chemical_formula_sum 'Tm8 Ge20 Ru12'
_cell_volume 705.04023997
_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 0.50000000 0.73139800 0.13916000 1.0
Tm Tm1 1 0.50000000 0.26860200 0.86084000 1.0
Tm Tm2 1 0.00000000 0.26860200 0.13916000 1.0
Tm Tm3 1 0.00000000 0.73139800 0.86084000 1.0
Tm Tm4 1 0.00000000 0.23139800 0.63916000 1.0
Tm Tm5 1 0.00000000 0.76860200 0.36084000 1.0
Tm Tm6 1 0.50000000 0.76860200 0.63916000 1.0
Tm Tm7 1 0.50000000 0.23139800 0.36084000 1.0
Ge Ge8 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.25000000 0.50000000 0.70690150 1.0
Ge Ge11 1 0.25000000 0.50000000 0.29309850 1.0
Ge Ge12 1 0.75000000 0.50000000 0.29309850 1.0
Ge Ge13 1 0.75000000 0.50000000 0.70690150 1.0
Ge Ge14 1 0.00000000 0.17619950 0.91229850 1.0
Ge Ge15 1 0.00000000 0.82380050 0.08770150 1.0
Ge Ge16 1 0.50000000 0.82380050 0.91229850 1.0
Ge Ge17 1 0.50000000 0.17619950 0.08770150 1.0
Ge Ge18 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.75000000 0.00000000 0.20690150 1.0
Ge Ge21 1 0.75000000 0.00000000 0.79309850 1.0
Ge Ge22 1 0.25000000 0.00000000 0.79309850 1.0
Ge Ge23 1 0.25000000 0.00000000 0.20690150 1.0
Ge Ge24 1 0.50000000 0.67619950 0.41229850 1.0
Ge Ge25 1 0.50000000 0.32380050 0.58770150 1.0
Ge Ge26 1 0.00000000 0.32380050 0.41229850 1.0
Ge Ge27 1 0.00000000 0.67619950 0.58770150 1.0
Ru Ru28 1 0.75000000 0.00000000 0.00000000 1.0
Ru Ru29 1 0.25000000 0.00000000 0.00000000 1.0
Ru Ru30 1 0.00000000 0.40830350 0.85204150 1.0
Ru Ru31 1 0.00000000 0.59169650 0.14795850 1.0
Ru Ru32 1 0.50000000 0.59169650 0.85204150 1.0
Ru Ru33 1 0.50000000 0.40830350 0.14795850 1.0
Ru Ru34 1 0.25000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.75000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.50000000 0.90830350 0.35204150 1.0
Ru Ru37 1 0.50000000 0.09169650 0.64795850 1.0
Ru Ru38 1 0.00000000 0.09169650 0.35204150 1.0
Ru Ru39 1 0.00000000 0.90830350 0.64795850 1.0
| [
[
1.9755940246762784,
4.5750784844014545,
2.981521119384867
],
[
5.491844818434485,
3.1499889452492167,
10.148361534755962
],
[
3.7193977035282235,
0.999963628363701,
6.604581394455274
],
[
3.7480411395825395,
6.725103801286968,
6.525301259685555
],
[
... | [
[
5.4006308425700515,
0,
1.9512154572752656
],
[
2.066808000540711,
7.725067429650671,
2.72904797672095
],
[
0,
0,
8.449619220144614
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.615179 | 0 | 0 | 72 | 72 | [
"Ge",
"Ru",
"Tm"
] |
mp-1227345 | mp-1227345 | BaTl3Au | # generated using pymatgen
data_BaTl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06247500
_cell_length_b 5.06247500
_cell_length_c 7.20815601
_cell_angle_alpha 69.44153997
_cell_angle_beta 69.44153997
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl3Au
_chemical_formula_sum 'Ba1 Tl3 Au1'
_cell_volume 160.34443811
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00459700 0.00459700 0.99080600 1
Tl Tl1 1 0.74167900 0.24167900 0.51664300 1
Tl Tl2 1 0.24167900 0.74167900 0.51664300 1
Tl Tl3 1 0.39403200 0.39403200 0.21193600 1
Au Au4 1 0.61801300 0.61801300 0.76397400 1
| # generated using pymatgen
data_BaTl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06247500
_cell_length_b 5.06247500
_cell_length_c 12.51290399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl3Au
_chemical_formula_sum 'Ba2 Tl6 Au2'
_cell_volume 320.68887602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49540300 1.0
Ba Ba1 1 0.00000000 0.00000000 0.99540300 1.0
Tl Tl2 1 0.00000000 0.50000000 0.25832150 1.0
Tl Tl3 1 0.50000000 0.00000000 0.25832150 1.0
Tl Tl4 1 0.50000000 0.50000000 0.10596800 1.0
Tl Tl5 1 0.50000000 0.00000000 0.75832150 1.0
Tl Tl6 1 0.00000000 0.50000000 0.75832150 1.0
Tl Tl7 1 0.00000000 0.00000000 0.60596800 1.0
Au Au8 1 0.00000000 0.00000000 0.38198700 1.0
Au Au9 1 0.50000000 0.50000000 0.88198700 1.0
| [
[
0.018725074896847646,
0.02157345074722286,
0.049927122181184495
],
[
3.3544718547450776,
1.134180646005519,
1.7359464769150235
],
[
0.6510661766778468,
3.4806512515333674,
1.7359461244936345
],
[
1.6050203854154141,
1.8491690112746986,
4.279504852577046
... | [
[
4.740068164128535,
0,
-1.7777533363884153
],
[
-0.6667431920059289,
4.692941211055697,
-1.7777540412311927
],
[
0,
0,
7.208156362421396
]
] | [
56,
81,
81,
81,
79
] | [
1,
1,
1
] | -0.331812 | 0 | 0.011992 | 107 | 107 | [
"Au",
"Ba",
"Tl"
] |
mp-638079 | mp-638079 | Gd2In | # generated using pymatgen
data_Gd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46764881
_cell_length_b 5.46764881
_cell_length_c 6.80949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2In
_chemical_formula_sum 'Gd4 In2'
_cell_volume 176.29783242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333300 0.66666700 0.75000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Gd Gd3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.66666700 0.33333300 0.75000000 1
In In5 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_Gd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46764881
_cell_length_b 5.46764881
_cell_length_c 6.80949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2In
_chemical_formula_sum 'Gd4 In2'
_cell_volume 176.29784992
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333333 0.66666667 0.75000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.66666667 0.33333333 0.75000000 1.0
In In5 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
2.7338240008733607,
1.578374333918119,
1.702374750000001
],
[
0,
0,
0
],
[
0,
0,
3.4047495
],
[
1.1373799680182283e-15,
3.1567486678362386,
5.107124250000001
],
[
1.1373799680182283e-15,
3.1567486678362386,
1.7023747500000006
],
[
... | [
[
5.46764800174672,
0,
1.5488586216271644e-15
],
[
-2.7338240008733585,
4.735123001754358,
3.3479693070141676e-16
],
[
0,
0,
6.809499
]
] | [
64,
64,
64,
64,
49,
49
] | [
1,
1,
1
] | -0.355466 | 0 | 0.013249 | 194 | 194 | [
"Gd",
"In"
] |
mp-1228038 | mp-1228038 | Ba4Zr3TiO12 | # generated using pymatgen
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571500
_cell_length_b 4.21571500
_cell_length_c 16.78091300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Zr3TiO12
_chemical_formula_sum 'Ba4 Zr3 Ti1 O12'
_cell_volume 298.23463076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88379800 1
Ba Ba1 1 0.00000000 0.00000000 0.11620200 1
Ba Ba2 1 0.00000000 0.00000000 0.37290100 1
Ba Ba3 1 0.00000000 0.00000000 0.62709900 1
Zr Zr4 1 0.50000000 0.50000000 0.24636900 1
Zr Zr5 1 0.50000000 0.50000000 0.50000000 1
Zr Zr6 1 0.50000000 0.50000000 0.75363100 1
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.24701600 1
O O10 1 0.00000000 0.50000000 0.50000000 1
O O11 1 0.00000000 0.50000000 0.75298400 1
O O12 1 0.50000000 0.50000000 0.88367000 1
O O13 1 0.50000000 0.50000000 0.11633000 1
O O14 1 0.50000000 0.50000000 0.37293200 1
O O15 1 0.50000000 0.50000000 0.62706800 1
O O16 1 0.50000000 0.00000000 0.00000000 1
O O17 1 0.50000000 0.00000000 0.24701600 1
O O18 1 0.50000000 0.00000000 0.50000000 1
O O19 1 0.50000000 0.00000000 0.75298400 1
| # generated using pymatgen
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571500
_cell_length_b 4.21571500
_cell_length_c 16.78091300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Zr3TiO12
_chemical_formula_sum 'Ba4 Zr3 Ti1 O12'
_cell_volume 298.23463076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88379800 1.0
Ba Ba1 1 0.00000000 0.00000000 0.11620200 1.0
Ba Ba2 1 0.00000000 0.00000000 0.37290100 1.0
Ba Ba3 1 0.00000000 0.00000000 0.62709900 1.0
Zr Zr4 1 0.50000000 0.50000000 0.24636900 1.0
Zr Zr5 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.50000000 0.75363100 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.24701600 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.00000000 0.50000000 0.75298400 1.0
O O12 1 0.50000000 0.50000000 0.88367000 1.0
O O13 1 0.50000000 0.50000000 0.11633000 1.0
O O14 1 0.50000000 0.50000000 0.37293200 1.0
O O15 1 0.50000000 0.50000000 0.62706800 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.24701600 1.0
O O18 1 0.50000000 0.00000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.75298400 1.0
| [
[
0,
0,
14.830937347574
],
[
0,
0,
1.9499756524260001
],
[
0,
0,
6.2576192386130005
],
[
0,
0,
10.523293761387
],
[
2.1078575,
2.1078575,
4.134296754897001
],
[
2.1078575,
2.1078575,
8.3904565
],
[
2.1078575,
2.1... | [
[
4.215715,
0,
2.581380940433742e-16
],
[
-2.581380940433742e-16,
4.215715,
2.581380940433742e-16
],
[
0,
0,
16.780913
]
] | [
56,
56,
56,
56,
40,
40,
40,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.587299 | 1.7093 | 0.015136 | 123 | 123 | [
"Ba",
"O",
"Ti",
"Zr"
] |
mp-559528 | mp-559528 | BaTbMn2O6 | # generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53596400
_cell_length_b 5.58221400
_cell_length_c 7.82362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O6
_chemical_formula_sum 'Ba2 Tb2 Mn4 O12'
_cell_volume 241.77307337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25943900 0.50000000 1
Ba Ba1 1 0.25000000 0.74056100 0.50000000 1
Tb Tb2 1 0.75000000 0.25891000 0.00000000 1
Tb Tb3 1 0.25000000 0.74109000 0.00000000 1
Mn Mn4 1 0.75000000 0.75107100 0.75772000 1
Mn Mn5 1 0.25000000 0.24892900 0.24228000 1
Mn Mn6 1 0.75000000 0.75107100 0.24228000 1
Mn Mn7 1 0.25000000 0.24892900 0.75772000 1
O O8 1 0.00000000 0.50000000 0.75432100 1
O O9 1 0.50000000 0.50000000 0.24567900 1
O O10 1 0.00000000 0.50000000 0.24567900 1
O O11 1 0.50000000 0.50000000 0.75432100 1
O O12 1 0.75000000 0.78208600 0.50000000 1
O O13 1 0.25000000 0.21791400 0.50000000 1
O O14 1 0.75000000 0.67851500 0.00000000 1
O O15 1 0.25000000 0.32148500 0.00000000 1
O O16 1 0.50000000 0.00000000 0.80697900 1
O O17 1 0.00000000 0.00000000 0.19302100 1
O O18 1 0.50000000 0.00000000 0.19302100 1
O O19 1 0.00000000 0.00000000 0.80697900 1
| # generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53596400
_cell_length_b 5.58221400
_cell_length_c 7.82362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O6
_chemical_formula_sum 'Ba2 Tb2 Mn4 O12'
_cell_volume 241.77307337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25943900 0.50000000 1.0
Ba Ba1 1 0.25000000 0.74056100 0.50000000 1.0
Tb Tb2 1 0.75000000 0.25891000 0.00000000 1.0
Tb Tb3 1 0.25000000 0.74109000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.75107100 0.24228000 1.0
Mn Mn5 1 0.25000000 0.24892900 0.75772000 1.0
Mn Mn6 1 0.75000000 0.75107100 0.75772000 1.0
Mn Mn7 1 0.25000000 0.24892900 0.24228000 1.0
O O8 1 0.00000000 0.50000000 0.24567900 1.0
O O9 1 0.50000000 0.50000000 0.75432100 1.0
O O10 1 0.00000000 0.50000000 0.75432100 1.0
O O11 1 0.50000000 0.50000000 0.24567900 1.0
O O12 1 0.75000000 0.78208600 0.50000000 1.0
O O13 1 0.25000000 0.21791400 0.50000000 1.0
O O14 1 0.75000000 0.67851500 0.00000000 1.0
O O15 1 0.25000000 0.32148500 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.19302100 1.0
O O17 1 0.00000000 0.00000000 0.80697900 1.0
O O18 1 0.50000000 0.00000000 0.80697900 1.0
O O19 1 0.00000000 0.00000000 0.19302100 1.0
| [
[
4.151973,
1.4482440179459997,
3.9118140000000006
],
[
1.3839909999999997,
4.1339699820539995,
3.9118140000000006
],
[
4.151973,
1.4452910267399997,
3.427335737164883e-16
],
[
1.3839909999999997,
4.13692297326,
3.380584812860377e-16
],
[
4.151973,... | [
[
5.535964,
0,
3.389800296397489e-16
],
[
-3.418120253627771e-16,
5.582214,
3.418120253627771e-16
],
[
0,
0,
7.823628
]
] | [
56,
56,
65,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685281 | 0 | 0.071536 | 51 | 51 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-752688 | mp-752688 | MnCdO2 | # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66143400
_cell_length_b 4.66143400
_cell_length_c 5.70924293
_cell_angle_alpha 65.90594532
_cell_angle_beta 65.90594532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdO2
_chemical_formula_sum 'Mn2 Cd2 O4'
_cell_volume 101.29281699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.25000000 0.75000000 0.50000000 1
Cd Cd3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.25000000 0.25000000 0.50000000 1
O O7 1 0.75000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29613159
_cell_length_b 3.29613159
_cell_length_c 4.66164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdO2
_chemical_formula_sum 'Mn1 Cd1 O2'
_cell_volume 50.64640847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.7021569031768975,
2.084675887989625,
3.8062789832768615
],
[
0,
0,
0
],
[
0.4255784772456245,
3.1270138319844376,
0.9516575170546115
],
[
2.9787353291081704,
1.0423379439948126,
0.951657518276861
],
[
2.1276568775197218,
4.590248689123937e-... | [
[
4.2553137550394435,
0,
-1.9029639467231392
],
[
-0.8509999486856485,
4.16935177597925,
-1.9029639491676382
],
[
0,
0,
5.70924293122225
]
] | [
25,
25,
48,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.624684 | 0 | 0.047273 | 123 | 123 | [
"Cd",
"Mn",
"O"
] |
mp-27668 | mp-27668 | Mg2Ga5 | # generated using pymatgen
data_Mg2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10899402
_cell_length_b 7.10899402
_cell_length_c 7.10899402
_cell_angle_alpha 104.93127651
_cell_angle_beta 104.93127651
_cell_angle_gamma 118.99147255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga5
_chemical_formula_sum 'Mg4 Ga10'
_cell_volume 270.75773865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69942400 0.69942400 0.39884900 1
Mg Mg1 1 0.69942400 0.30057600 0.00000000 1
Mg Mg2 1 0.30057600 0.69942400 0.00000000 1
Mg Mg3 1 0.30057600 0.30057600 0.60115100 1
Ga Ga4 1 0.18123500 0.88430500 0.70307000 1
Ga Ga5 1 0.47816600 0.18123500 0.29693000 1
Ga Ga6 1 0.88430500 0.18123500 0.70307000 1
Ga Ga7 1 0.18123500 0.47816600 0.29693000 1
Ga Ga8 1 0.71006300 0.71006300 0.00000000 1
Ga Ga9 1 0.28993700 0.28993700 0.00000000 1
Ga Ga10 1 0.52183400 0.81876500 0.70307000 1
Ga Ga11 1 0.81876500 0.11569500 0.29693000 1
Ga Ga12 1 0.81876500 0.52183400 0.70307000 1
Ga Ga13 1 0.11569500 0.81876500 0.29693000 1
| # generated using pymatgen
data_Mg2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66212600
_cell_length_b 8.66212600
_cell_length_c 7.21708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga5
_chemical_formula_sum 'Mg8 Ga20'
_cell_volume 541.51547684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.19942450 0.19942450 0.50000000 1.0
Mg Mg1 1 0.80057550 0.19942450 0.50000000 1.0
Mg Mg2 1 0.19942450 0.80057550 0.50000000 1.0
Mg Mg3 1 0.30057550 0.30057550 0.00000000 1.0
Mg Mg4 1 0.69942450 0.69942450 0.00000000 1.0
Mg Mg5 1 0.30057550 0.69942450 0.00000000 1.0
Mg Mg6 1 0.69942450 0.30057550 0.00000000 1.0
Mg Mg7 1 0.80057550 0.80057550 0.50000000 1.0
Ga Ga8 1 0.20307000 0.50000000 0.31876500 1.0
Ga Ga9 1 0.50000000 0.79693000 0.31876500 1.0
Ga Ga10 1 0.50000000 0.20307000 0.31876500 1.0
Ga Ga11 1 0.79693000 0.50000000 0.31876500 1.0
Ga Ga12 1 0.00000000 0.00000000 0.28993700 1.0
Ga Ga13 1 0.00000000 0.00000000 0.71006300 1.0
Ga Ga14 1 0.00000000 0.70307000 0.18123500 1.0
Ga Ga15 1 0.29693000 0.00000000 0.18123500 1.0
Ga Ga16 1 0.70307000 0.00000000 0.18123500 1.0
Ga Ga17 1 0.00000000 0.29693000 0.18123500 1.0
Ga Ga18 1 0.70307000 0.00000000 0.81876500 1.0
Ga Ga19 1 0.00000000 0.29693000 0.81876500 1.0
Ga Ga20 1 0.00000000 0.70307000 0.81876500 1.0
Ga Ga21 1 0.29693000 0.00000000 0.81876500 1.0
Ga Ga22 1 0.50000000 0.50000000 0.78993700 1.0
Ga Ga23 1 0.50000000 0.50000000 0.21006300 1.0
Ga Ga24 1 0.50000000 0.20307000 0.68123500 1.0
Ga Ga25 1 0.79693000 0.50000000 0.68123500 1.0
Ga Ga26 1 0.20307000 0.50000000 0.68123500 1.0
Ga Ga27 1 0.50000000 0.79693000 0.68123500 1.0
| [
[
-0.7711290073853176,
3.8781330932727616,
-1.8317072094136875
],
[
0.8459790230330427,
1.6666171964736083,
3.1724526219567313
],
[
1.9685471634656875,
3.878127548528017,
0.2731306428455522
],
[
3.585655193884047,
1.6666116517288634,
5.277290474215971
],... | [
[
6.868962904199813,
0,
-1.831705377324439
],
[
-4.054436717701083,
5.544744745001625,
-1.831705377873278
],
[
0,
0,
7.10899402
]
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.124301 | 0 | 0 | 139 | 139 | [
"Mg",
"Ga"
] |
mp-1228964 | mp-1228964 | AlAg(PSe3)2 | # generated using pymatgen
data_AlAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43089121
_cell_length_b 6.43089121
_cell_length_c 7.38618199
_cell_angle_alpha 81.97940216
_cell_angle_beta 81.97940216
_cell_angle_gamma 120.03574889
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg(PSe3)2
_chemical_formula_sum 'Al1 Ag1 P2 Se6'
_cell_volume 253.92872036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33293700 0.66706300 0.00000000 1
Ag Ag1 1 0.66701600 0.33298400 0.00000000 1
P P2 1 0.05051600 0.05076300 0.84146600 1
P P3 1 0.94923700 0.94948400 0.15853400 1
Se Se4 1 0.12080400 0.43342700 0.75626800 1
Se Se5 1 0.39105300 0.03618600 0.75573900 1
Se Se6 1 0.96381400 0.60894700 0.24426100 1
Se Se7 1 0.56657300 0.87919600 0.24373200 1
Se Se8 1 0.72333500 0.76528400 0.75711100 1
Se Se9 1 0.23471600 0.27666500 0.24288900 1
| # generated using pymatgen
data_AlAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42741600
_cell_length_b 11.14063600
_cell_length_c 7.38618199
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21300519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg(PSe3)2
_chemical_formula_sum 'Al2 Ag2 P4 Se12'
_cell_volume 507.85744129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66706300 0.00000000 1.0
Al Al1 1 0.50000000 0.16706300 0.00000000 1.0
Ag Ag2 1 0.50000000 0.83298400 0.00000000 1.0
Ag Ag3 1 0.00000000 0.33298400 0.00000000 1.0
P P4 1 0.55063950 0.50012350 0.15853400 1.0
P P5 1 0.44936050 0.50012350 0.84146600 1.0
P P6 1 0.05063950 0.00012350 0.15853400 1.0
P P7 1 0.94936050 0.00012350 0.84146600 1.0
Se Se8 1 0.77711550 0.65631150 0.24373200 1.0
Se Se9 1 0.21361950 0.82256650 0.24426100 1.0
Se Se10 1 0.78638050 0.82256650 0.75573900 1.0
Se Se11 1 0.22288450 0.65631150 0.75626800 1.0
Se Se12 1 0.24430950 0.52097450 0.24288900 1.0
Se Se13 1 0.75569050 0.52097450 0.75711100 1.0
Se Se14 1 0.27711550 0.15631150 0.24373200 1.0
Se Se15 1 0.71361950 0.32256650 0.24426100 1.0
Se Se16 1 0.28638050 0.32256650 0.75573900 1.0
Se Se17 1 0.72288450 0.15631150 0.75626800 1.0
Se Se18 1 0.74430950 0.02097450 0.24288900 1.0
Se Se19 1 0.25569050 0.02097450 0.75711100 1.0
| [
[
3.085899909039138,
1.8611880726267025,
8.283478410640862
],
[
6.171799818078275,
3.709653538937585,
9.180774831281726
],
[
5.859262961190701,
0.0013758685464129979,
2.8746765326982993
],
[
0.3125368568875753,
0.0013758685464126215,
6.306098298583425
],... | [
[
6.171799818078275,
0,
1.7945928412817254
],
[
3.0858999090391386,
5.570318001672131,
0.8972964206408623
],
[
0,
0,
7.38618199
]
] | [
13,
47,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.588475 | 1.6424 | 0 | 5 | 5 | [
"Ag",
"Al",
"P",
"Se"
] |
mp-1105051 | mp-1105051 | Dy(MnSn)6 | # generated using pymatgen
data_Dy(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45645196
_cell_length_b 5.45645196
_cell_length_c 9.01465300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnSn)6
_chemical_formula_sum 'Dy1 Mn6 Sn6'
_cell_volume 232.43435517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.75102400 1
Mn Mn2 1 0.50000000 0.00000000 0.75102400 1
Mn Mn3 1 0.00000000 0.50000000 0.75102400 1
Mn Mn4 1 0.50000000 0.50000000 0.24897600 1
Mn Mn5 1 0.50000000 0.00000000 0.24897600 1
Mn Mn6 1 0.00000000 0.50000000 0.24897600 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.00000000 1
Sn Sn9 1 0.66666700 0.33333300 0.50000000 1
Sn Sn10 1 0.33333300 0.66666700 0.50000000 1
Sn Sn11 1 0.00000000 0.00000000 0.66686100 1
Sn Sn12 1 0.00000000 0.00000000 0.33313900 1
| # generated using pymatgen
data_Dy(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45645196
_cell_length_b 5.45645196
_cell_length_c 9.01465300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnSn)6
_chemical_formula_sum 'Dy1 Mn6 Sn6'
_cell_volume 232.43435405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.75102400 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75102400 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75102400 1.0
Mn Mn4 1 0.50000000 0.50000000 0.24897600 1.0
Mn Mn5 1 0.50000000 0.00000000 0.24897600 1.0
Mn Mn6 1 0.00000000 0.50000000 0.24897600 1.0
Sn Sn7 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn9 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn10 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.66686100 1.0
Sn Sn12 1 0.00000000 0.00000000 0.33313900 1.0
| [
[
0,
0,
0
],
[
-4.440892098500626e-16,
4.725426000223343,
2.244432245328001
],
[
1.3641130001030943,
2.3627130001116714,
2.2444322453280003
],
[
-1.3641130001030946,
2.362713000111671,
2.244432245328
],
[
-4.440892098500626e-16,
4.7254260002233... | [
[
5.456452000412378,
0,
1.5456870525742728e-15
],
[
-2.7282260002061895,
4.725426000223343,
3.3411132137576507e-16
],
[
0,
0,
9.014653
]
] | [
66,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.139173 | 0 | 0.001566 | 191 | 191 | [
"Dy",
"Mn",
"Sn"
] |
mp-1547 | mp-1547 | NiS | # generated using pymatgen
data_NiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61943143
_cell_length_b 5.61943143
_cell_length_c 5.61943124
_cell_angle_alpha 116.64275788
_cell_angle_beta 116.64275788
_cell_angle_gamma 116.64275145
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS
_chemical_formula_sum 'Ni3 S3'
_cell_volume 82.54732908
_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
Ni Ni0 1 0.39648300 0.66034600 0.39648300 1
Ni Ni1 1 0.39648300 0.39648300 0.66034600 1
Ni Ni2 1 0.66034600 0.39648300 0.39648300 1
S S3 1 0.11970400 0.78268100 0.11970400 1
S S4 1 0.11970400 0.11970400 0.78268100 1
S S5 1 0.78268100 0.11970400 0.11970400 1
| # generated using pymatgen
data_NiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56435208
_cell_length_b 9.56435208
_cell_length_c 3.12595366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS
_chemical_formula_sum 'Ni9 S9'
_cell_volume 247.64198519
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.91204567 0.08795433 0.48443733 1.0
Ni Ni1 1 0.24537900 0.49075800 0.15110400 1.0
Ni Ni2 1 0.50924200 0.75462100 0.15110400 1.0
Ni Ni3 1 0.57871233 0.42128767 0.81777067 1.0
Ni Ni4 1 0.91204567 0.82409133 0.48443733 1.0
Ni Ni5 1 0.17590867 0.08795433 0.48443733 1.0
Ni Ni6 1 0.24537900 0.75462100 0.15110400 1.0
Ni Ni7 1 0.57871233 0.15742467 0.81777067 1.0
Ni Ni8 1 0.84257533 0.42128767 0.81777067 1.0
S S9 1 0.77900767 0.22099233 0.34069633 1.0
S S10 1 0.11234100 0.22468200 0.00736300 1.0
S S11 1 0.77531800 0.88765900 0.00736300 1.0
S S12 1 0.44567433 0.55432567 0.67402967 1.0
S S13 1 0.77900767 0.55801533 0.34069633 1.0
S S14 1 0.44198467 0.22099233 0.34069633 1.0
S S15 1 0.11234100 0.88765900 0.00736300 1.0
S S16 1 0.44567433 0.89134867 0.67402967 1.0
S S17 1 0.10865133 0.55432567 0.67402967 1.0
| [
[
1.4485899577997812,
1.261839327463387,
4.604705868958045
],
[
-0.08728262813951211,
3.520336754303997,
2.0848058003532057
],
[
0.3179770324902671,
4.782176081767384,
-1.386957109491469
],
[
1.6857959140944345,
3.1704727521618943,
3.4385488163230358
],
... | [
[
3.0717444728164622,
0,
-0.5796310668182912
],
[
-1.535872976510506,
4.782176081767384,
-2.519899942352584
],
[
0,
0,
5.61943143
]
] | [
28,
28,
28,
16,
16,
16
] | [
1,
1,
1
] | -0.610965 | 0 | 0.014355 | 160 | 160 | [
"Ni",
"S"
] |
mp-756918 | mp-756918 | Li2Mn3SnO8 | # generated using pymatgen
data_Li2Mn3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17442625
_cell_length_b 6.17442625
_cell_length_c 6.17442694
_cell_angle_alpha 58.03310227
_cell_angle_beta 58.03310227
_cell_angle_gamma 58.03309997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3SnO8
_chemical_formula_sum 'Li2 Mn3 Sn1 O8'
_cell_volume 158.93811647
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87824300 0.87824300 0.87824300 1
Li Li1 1 0.12175700 0.12175700 0.12175700 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.72778900 0.72778900 0.72778900 1
O O7 1 0.74202600 0.27857500 0.74202600 1
O O8 1 0.27857500 0.74202600 0.74202600 1
O O9 1 0.74202600 0.74202600 0.27857500 1
O O10 1 0.25797400 0.25797400 0.72142500 1
O O11 1 0.72142500 0.25797400 0.25797400 1
O O12 1 0.25797400 0.72142500 0.25797400 1
O O13 1 0.27221100 0.27221100 0.27221100 1
| # generated using pymatgen
data_Li2Mn3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98996227
_cell_length_b 5.98996227
_cell_length_c 15.34512736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3SnO8
_chemical_formula_sum 'Li6 Mn9 Sn3 O24'
_cell_volume 476.81433473
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.87824300 1.0
Li Li1 1 0.33333333 0.66666667 0.78842367 1.0
Li Li2 1 0.66666667 0.33333333 0.21157633 1.0
Li Li3 1 0.00000000 0.00000000 0.12175700 1.0
Li Li4 1 0.33333333 0.66666667 0.54490967 1.0
Li Li5 1 0.66666667 0.33333333 0.45509033 1.0
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn10 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn11 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn12 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn13 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.83333333 0.16666667 0.66666667 1.0
Sn Sn15 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn16 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn17 1 1.00000000 1.00000000 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.72778900 1.0
O O19 1 0.82115033 0.17884967 0.92087567 1.0
O O20 1 0.35769933 0.17884967 0.92087567 1.0
O O21 1 0.82115033 0.64230067 0.92087567 1.0
O O22 1 0.51218300 0.02436600 0.74579100 1.0
O O23 1 0.97563400 0.48781700 0.74579100 1.0
O O24 1 0.51218300 0.48781700 0.74579100 1.0
O O25 1 0.33333333 0.66666667 0.93887767 1.0
O O26 1 0.66666667 0.33333333 0.06112233 1.0
O O27 1 0.48781700 0.51218300 0.25420900 1.0
O O28 1 0.02436600 0.51218300 0.25420900 1.0
O O29 1 0.48781700 0.97563400 0.25420900 1.0
O O30 1 0.17884967 0.35769933 0.07912433 1.0
O O31 1 0.64230067 0.82115033 0.07912433 1.0
O O32 1 0.17884967 0.82115033 0.07912433 1.0
O O33 1 0.00000000 0.00000000 0.27221100 1.0
O O34 1 0.33333333 0.66666667 0.39445567 1.0
O O35 1 0.15448367 0.84551633 0.58754233 1.0
O O36 1 0.69103267 0.84551633 0.58754233 1.0
O O37 1 0.15448367 0.30896733 0.58754233 1.0
O O38 1 0.84551633 0.69103267 0.41245767 1.0
O O39 1 0.30896733 0.15448367 0.41245767 1.0
O O40 1 0.84551633 0.15448367 0.41245767 1.0
O O41 1 0.66666667 0.33333333 0.60554433 1.0
| [
[
6.192779162353711,
4.315909465466583,
7.358818410537434
],
[
0.8585485024881505,
0.5983448644473284,
4.626619044475716
],
[
3.52566383242093,
2.4571271649569555,
2.9055052575065745
],
[
4.432277715412994,
4.914254329913912,
4.358257886259862
],
[
... | [
[
5.238099898857735,
0,
2.905505257506575
],
[
1.813227765984126,
4.914254329913912,
2.905505257506575
],
[
0,
0,
6.17442694
]
] | [
3,
3,
25,
25,
25,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.05623 | 0 | 0.049429 | 166 | 166 | [
"Li",
"Mn",
"O",
"Sn"
] |
mp-1080773 | mp-1080773 | Pr(AsRh)2 | # generated using pymatgen
data_Pr(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29796700
_cell_length_b 4.29796700
_cell_length_c 10.13293900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AsRh)2
_chemical_formula_sum 'Pr2 As4 Rh4'
_cell_volume 187.18092171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25527700 1
Pr Pr1 1 0.50000000 0.00000000 0.74472300 1
As As2 1 0.00000000 0.00000000 0.50000000 1
As As3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.86331300 1
As As5 1 0.50000000 0.00000000 0.13668700 1
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1
Rh Rh8 1 0.00000000 0.50000000 0.62212500 1
Rh Rh9 1 0.50000000 0.00000000 0.37787500 1
| # generated using pymatgen
data_Pr(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29796700
_cell_length_b 4.29796700
_cell_length_c 10.13293900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AsRh)2
_chemical_formula_sum 'Pr2 As4 Rh4'
_cell_volume 187.18092171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25527700 1.0
Pr Pr1 1 0.50000000 0.00000000 0.74472300 1.0
As As2 1 0.00000000 0.00000000 0.50000000 1.0
As As3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.86331300 1.0
As As5 1 0.50000000 0.00000000 0.13668700 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.62212500 1.0
Rh Rh9 1 0.50000000 0.00000000 0.37787500 1.0
| [
[
-1.315872882347738e-16,
2.1489835,
2.586706269103
],
[
2.1489835,
0,
7.5462327308970005
],
[
0,
0,
5.0664695
],
[
2.1489835,
2.1489835,
5.0664695
],
[
-1.315872882347738e-16,
2.1489835,
8.747897966907
],
[
2.1489835,
0,
1.... | [
[
4.297967,
0,
2.631745764695476e-16
],
[
-2.631745764695476e-16,
4.297967,
2.631745764695476e-16
],
[
0,
0,
10.132939
]
] | [
59,
59,
33,
33,
33,
33,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.9279 | 0 | 0 | 129 | 129 | [
"As",
"Pr",
"Rh"
] |
mp-637378 | mp-637378 | Gd3InN | # generated using pymatgen
data_Gd3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89888200
_cell_length_b 4.89888200
_cell_length_c 4.89888200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3InN
_chemical_formula_sum 'Gd3 In1 N1'
_cell_volume 117.56848883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.00000000 0.00000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Gd3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89888200
_cell_length_b 4.89888200
_cell_length_c 4.89888200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3InN
_chemical_formula_sum 'Gd3 In1 N1'
_cell_volume 117.56848883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.499850040175146e-16,
2.449441,
1.499850040175146e-16
],
[
2.449441,
0,
1.499850040175146e-16
],
[
0,
0,
2.449441
],
[
2.449441,
2.449441,
2.4494410000000006
],
[
0,
0,
0
]
] | [
[
4.898882,
0,
2.999700080350292e-16
],
[
-2.999700080350292e-16,
4.898882,
2.999700080350292e-16
],
[
0,
0,
4.898882
]
] | [
64,
64,
64,
49,
7
] | [
1,
1,
1
] | -1.024458 | 0 | 0 | 221 | 221 | [
"Gd",
"In",
"N"
] |
mp-754595 | mp-754595 | Li2Ti3FeO8 | # generated using pymatgen
data_Li2Ti3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88859960
_cell_length_b 5.88859960
_cell_length_c 5.88859979
_cell_angle_alpha 61.08683270
_cell_angle_beta 61.08683270
_cell_angle_gamma 61.08683158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ti3FeO8
_chemical_formula_sum 'Li2 Ti3 Fe1 O8'
_cell_volume 147.91723604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87956800 0.87956800 0.87956800 1
Li Li1 1 0.12043200 0.12043200 0.12043200 1
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1
Ti Ti3 1 0.50000000 0.00000000 0.50000000 1
Ti Ti4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.74033300 0.74033300 0.74033300 1
O O7 1 0.74359000 0.74359000 0.28883400 1
O O8 1 0.74359000 0.28883400 0.74359000 1
O O9 1 0.28883400 0.74359000 0.74359000 1
O O10 1 0.71116600 0.25641000 0.25641000 1
O O11 1 0.25641000 0.71116600 0.25641000 1
O O12 1 0.25641000 0.25641000 0.71116600 1
O O13 1 0.25966700 0.25966700 0.25966700 1
| # generated using pymatgen
data_Li2Ti3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98506810
_cell_length_b 5.98506810
_cell_length_c 14.30445149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ti3FeO8
_chemical_formula_sum 'Li6 Ti9 Fe3 O24'
_cell_volume 443.75170317
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.54623467 1.0
Li Li1 1 0.33333333 0.66666667 0.78709867 1.0
Li Li2 1 0.00000000 0.00000000 0.87956800 1.0
Li Li3 1 0.00000000 0.00000000 0.12043200 1.0
Li Li4 1 0.66666667 0.33333333 0.21290133 1.0
Li Li5 1 0.66666667 0.33333333 0.45376533 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.16666667 0.33333333 0.33333333 1.0
Ti Ti9 1 0.66666667 0.83333333 0.33333333 1.0
Ti Ti10 1 0.16666667 0.83333333 0.33333333 1.0
Ti Ti11 1 0.83333333 0.66666667 0.66666667 1.0
Ti Ti12 1 0.33333333 0.16666667 0.66666667 1.0
Ti Ti13 1 0.83333333 0.16666667 0.66666667 1.0
Ti Ti14 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe15 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe16 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.40699967 1.0
O O19 1 0.48491867 0.96983733 0.25867133 1.0
O O20 1 0.48491867 0.51508133 0.25867133 1.0
O O21 1 0.03016267 0.51508133 0.25867133 1.0
O O22 1 0.63650400 0.81825200 0.07466200 1.0
O O23 1 0.18174800 0.81825200 0.07466200 1.0
O O24 1 0.18174800 0.36349600 0.07466200 1.0
O O25 1 0.33333333 0.66666667 0.92633367 1.0
O O26 1 0.00000000 0.00000000 0.74033300 1.0
O O27 1 0.15158533 0.30317067 0.59200467 1.0
O O28 1 0.15158533 0.84841467 0.59200467 1.0
O O29 1 0.69682933 0.84841467 0.59200467 1.0
O O30 1 0.30317067 0.15158533 0.40799533 1.0
O O31 1 0.84841467 0.15158533 0.40799533 1.0
O O32 1 0.84841467 0.69682933 0.40799533 1.0
O O33 1 0.00000000 0.00000000 0.25966700 1.0
O O34 1 0.66666667 0.33333333 0.07366633 1.0
O O35 1 0.81825200 0.63650400 0.92533800 1.0
O O36 1 0.81825200 0.18174800 0.92533800 1.0
O O37 1 0.36349600 0.18174800 0.92533800 1.0
O O38 1 0.96983733 0.48491867 0.74132867 1.0
O O39 1 0.51508133 0.48491867 0.74132867 1.0
O O40 1 0.51508133 0.03016267 0.74132867 1.0
O O41 1 0.66666667 0.33333333 0.59300033 1.0
| [
[
0.8230983604430527,
0.5868852232445522,
1.3949255617540322
],
[
6.011450268185991,
4.286281570004354,
10.187756464236012
],
[
4.257245671972326,
4.873166793248906,
7.214861571992532
],
[
0.839971357657805,
2.436583396624453,
4.367820453997511
],
[
... | [
[
5.154605913313433,
0,
2.847041117995022
],
[
1.67994271531561,
4.873166793248906,
2.847041117995022
],
[
0,
0,
5.88859979
]
] | [
3,
3,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.934415 | 0 | 0.071313 | 166 | 166 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-19024 | mp-19024 | HoVO3 | # generated using pymatgen
data_HoVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31062600
_cell_length_b 5.73114200
_cell_length_c 7.62643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoVO3
_chemical_formula_sum 'Ho4 V4 O12'
_cell_volume 232.11774654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.97935400 0.42904500 0.75000000 1
Ho Ho1 1 0.47935400 0.07095500 0.25000000 1
Ho Ho2 1 0.52064600 0.92904500 0.75000000 1
Ho Ho3 1 0.02064600 0.57095500 0.25000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
V V6 1 0.50000000 0.50000000 0.00000000 1
V V7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.19332400 0.31227600 0.43953000 1
O O9 1 0.69332400 0.18772400 0.56047000 1
O O10 1 0.30667600 0.81227600 0.06047000 1
O O11 1 0.80667600 0.68772400 0.93953000 1
O O12 1 0.80667600 0.68772400 0.56047000 1
O O13 1 0.30667600 0.81227600 0.43953000 1
O O14 1 0.69332400 0.18772400 0.93953000 1
O O15 1 0.19332400 0.31227600 0.06047000 1
O O16 1 0.87869500 0.95139300 0.25000000 1
O O17 1 0.37869500 0.54860700 0.75000000 1
O O18 1 0.62130500 0.45139300 0.25000000 1
O O19 1 0.12130500 0.04860700 0.75000000 1
| # generated using pymatgen
data_HoVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31062600
_cell_length_b 5.73114200
_cell_length_c 7.62643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoVO3
_chemical_formula_sum 'Ho4 V4 O12'
_cell_volume 232.11774654
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.97935400 0.42904500 0.75000000 1.0
Ho Ho1 1 0.47935400 0.07095500 0.25000000 1.0
Ho Ho2 1 0.52064600 0.92904500 0.75000000 1.0
Ho Ho3 1 0.02064600 0.57095500 0.25000000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.50000000 0.00000000 1.0
V V7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.19332400 0.31227600 0.43953000 1.0
O O9 1 0.69332400 0.18772400 0.56047000 1.0
O O10 1 0.30667600 0.81227600 0.06047000 1.0
O O11 1 0.80667600 0.68772400 0.93953000 1.0
O O12 1 0.80667600 0.68772400 0.56047000 1.0
O O13 1 0.30667600 0.81227600 0.43953000 1.0
O O14 1 0.69332400 0.18772400 0.93953000 1.0
O O15 1 0.19332400 0.31227600 0.06047000 1.0
O O16 1 0.87869500 0.95139300 0.25000000 1.0
O O17 1 0.37869500 0.54860700 0.75000000 1.0
O O18 1 0.62130500 0.45139300 0.25000000 1.0
O O19 1 0.12130500 0.04860700 0.75000000 1.0
| [
[
5.200982815604,
2.4589178193900003,
5.71982475
],
[
2.545669815604,
0.40665318061000005,
1.9066082500000001
],
[
2.764956184396,
5.32448881939,
5.71982475
],
[
0.10964318439599981,
3.27222418061,
1.9066082500000001
],
[
0,
0,
3.8132165
... | [
[
5.310626,
0,
3.251820566184356e-16
],
[
-3.5093123528794803e-16,
5.731142,
3.5093123528794803e-16
],
[
0,
0,
7.626433
]
] | [
67,
67,
67,
67,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.304395 | 1.5714 | 0 | 62 | 62 | [
"Ho",
"O",
"V"
] |
mp-1026002 | mp-1026002 | Te2Mo3(SeS)2 | # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35049853
_cell_length_b 3.35049853
_cell_length_c 30.94868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3(SeS)2
_chemical_formula_sum 'Te2 Mo3 Se2 S2'
_cell_volume 300.87883355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.51715500 1
Te Te1 1 0.33333300 0.66666700 0.63952100 1
Mo Mo2 1 0.00000000 0.00000000 0.11565600 1
Mo Mo3 1 0.00000000 0.00000000 0.57835900 1
Mo Mo4 1 0.33333300 0.66666700 0.34694100 1
Se Se5 1 0.00000000 0.00000000 0.40071300 1
Se Se6 1 0.00000000 0.00000000 0.29317700 1
S S7 1 0.33333300 0.66666700 0.06661700 1
S S8 1 0.33333300 0.66666700 0.16470200 1
| # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35049853
_cell_length_b 3.35049853
_cell_length_c 30.94868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3(SeS)2
_chemical_formula_sum 'Te2 Mo3 Se2 S2'
_cell_volume 300.87886479
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.51715500 1.0
Te Te1 1 0.33333333 0.66666667 0.63952100 1.0
Mo Mo2 1 0.00000000 0.00000000 0.11565600 1.0
Mo Mo3 1 0.00000000 0.00000000 0.57835900 1.0
Mo Mo4 1 0.33333333 0.66666667 0.34694100 1.0
Se Se5 1 0.00000000 0.00000000 0.40071300 1.0
Se Se6 1 0.00000000 0.00000000 0.29317700 1.0
S S7 1 0.33333333 0.66666667 0.06661700 1.0
S S8 1 0.33333333 0.66666667 0.16470200 1.0
| [
[
1.675248997859394,
0.9672056655187007,
14.94341732598
],
[
1.675248997859394,
0.9672056655187007,
11.156350659636
],
[
0,
0,
27.369283003296
],
[
0,
0,
13.049234070443998
],
[
1.675248997859394,
0.9672056655187007,
20.211316624355998
],... | [
[
3.3504979957187886,
0,
9.491188360618195e-16
],
[
-1.6752489978593943,
2.9016169965561023,
2.051588650156206e-16
],
[
0,
0,
30.948684
]
] | [
52,
52,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.861947 | 0 | 0.053383 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-862786 | mp-862786 | Ac2CuGe | # generated using pymatgen
data_Ac2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44640796
_cell_length_b 5.44640796
_cell_length_c 5.44640796
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuGe
_chemical_formula_sum 'Ac2 Cu1 Ge1'
_cell_volume 114.23929335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ac2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70238400
_cell_length_b 7.70238400
_cell_length_c 7.70238400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CuGe
_chemical_formula_sum 'Ac8 Cu4 Ge4'
_cell_volume 456.95717396
_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
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.57224255091126,
1.111743369419388,
2.72320398
],
[
4.7167276527337805,
3.3352301082581635,
8.16961194
],
[
3.1444851018225206,
2.2234867388387762,
5.446407959999999
],
[
0,
0,
0
]
] | [
[
4.716727652733781,
0,
2.7232039799999996
],
[
1.5722425509112592,
4.446973477677552,
2.723203979999999
],
[
0,
0,
5.446407959999999
]
] | [
89,
89,
29,
32
] | [
1,
1,
1
] | -0.353294 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Ge"
] |
mp-2215 | mp-2215 | ThHg2 | # generated using pymatgen
data_ThHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93032997
_cell_length_b 4.93032997
_cell_length_c 7.52155800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThHg2
_chemical_formula_sum 'Th2 Hg4'
_cell_volume 158.33991773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.25000000 1
Th Th1 1 0.00000000 0.00000000 0.75000000 1
Hg Hg2 1 0.33333300 0.66666700 0.04155200 1
Hg Hg3 1 0.66666700 0.33333300 0.54155200 1
Hg Hg4 1 0.66666700 0.33333300 0.95844800 1
Hg Hg5 1 0.33333300 0.66666700 0.45844800 1
| # generated using pymatgen
data_ThHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93032997
_cell_length_b 4.93032997
_cell_length_c 7.52155800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThHg2
_chemical_formula_sum 'Th2 Hg4'
_cell_volume 158.33991688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.25000000 1.0
Th Th1 1 0.00000000 0.00000000 0.75000000 1.0
Hg Hg2 1 0.33333333 0.66666667 0.04155200 1.0
Hg Hg3 1 0.66666667 0.33333333 0.54155200 1.0
Hg Hg4 1 0.66666667 0.33333333 0.95844800 1.0
Hg Hg5 1 0.33333333 0.66666667 0.45844800 1.0
| [
[
0,
0,
5.6411685
],
[
0,
0,
1.8803895
],
[
2.465164997668725,
1.4232636652484925,
7.209022221984
],
[
4.389325936299223e-16,
2.8465273304969845,
3.4482432219839994
],
[
4.389325936299223e-16,
2.8465273304969845,
0.3125357780160009
],
[... | [
[
4.93032999533745,
0,
1.3966488183412454e-15
],
[
-2.465164997668725,
4.269790995745478,
3.018956408250383e-16
],
[
0,
0,
7.521558
]
] | [
90,
90,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.263464 | 0 | 0 | 194 | 194 | [
"Th",
"Hg"
] |
mp-1185975 | mp-1185975 | MgTiCo2 | # generated using pymatgen
data_MgTiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21875321
_cell_length_b 4.21875321
_cell_length_c 4.21875321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiCo2
_chemical_formula_sum 'Mg1 Ti1 Co2'
_cell_volume 53.09301187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_MgTiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96621801
_cell_length_b 5.96621801
_cell_length_c 5.96621801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiCo2
_chemical_formula_sum 'Mg4 Ti4 Co8'
_cell_volume 212.37204810
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
Co Co12 1 0.25000000 0.25000000 0.75000000 1.0
Co Co13 1 0.25000000 0.25000000 0.25000000 1.0
Co Co14 1 0.25000000 0.75000000 0.25000000 1.0
Co Co15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.4356983014380975,
1.722298785871434,
4.21875321
],
[
0,
0,
0
],
[
1.217849150719049,
0.8611493929357172,
2.1093766050000013
],
[
3.6535474521571465,
2.583448178807152,
6.3281298150000005
]
] | [
[
3.6535474521571465,
0,
2.1093766050000005
],
[
1.217849150719049,
3.444597571742869,
2.1093766050000005
],
[
0,
0,
4.21875321
]
] | [
12,
22,
27,
27
] | [
1,
1,
1
] | -0.217205 | 0 | 0.017767 | 225 | 225 | [
"Co",
"Mg",
"Ti"
] |
mp-1183879 | mp-1183879 | Eu2HgBi | # generated using pymatgen
data_Eu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63624492
_cell_length_b 5.63624492
_cell_length_c 5.63624492
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HgBi
_chemical_formula_sum 'Eu2 Hg1 Bi1'
_cell_volume 126.60608275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Eu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97085401
_cell_length_b 7.97085401
_cell_length_c 7.97085401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HgBi
_chemical_formula_sum 'Eu8 Hg4 Bi4'
_cell_volume 506.42433227
_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 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.8811312826709905,
3.4514810298384493,
8.454367379999999
],
[
1.62704376089033,
1.150493676612816,
2.8181224599999997
],
[
0,
0,
0
],
[
3.25408752178066,
2.3009873532256324,
5.636244919999999
]
] | [
[
4.881131282670991,
0,
2.8181224599999997
],
[
1.6270437608903296,
4.601974706451266,
2.8181224599999997
],
[
0,
0,
5.63624492
]
] | [
63,
63,
80,
83
] | [
1,
1,
1
] | -0.697568 | 0 | 0.033904 | 225 | 225 | [
"Bi",
"Eu",
"Hg"
] |
mp-30216 | mp-30216 | K2ReI6 | # generated using pymatgen
data_K2ReI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23472900
_cell_length_b 8.05091300
_cell_length_c 14.02213794
_cell_angle_alpha 55.09304646
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReI6
_chemical_formula_sum 'K4 Re2 I12'
_cell_volume 762.37068643
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56189100 0.76925300 0.25087000 1
K K1 1 0.93810900 0.76925300 0.75087000 1
K K2 1 0.43810900 0.23074700 0.74913000 1
K K3 1 0.06189100 0.23074700 0.24913000 1
Re Re4 1 0.00000000 0.50000000 0.50000000 1
Re Re5 1 0.50000000 0.50000000 0.00000000 1
I I6 1 0.80960800 0.81227800 0.46496100 1
I I7 1 0.19039200 0.18772200 0.53503900 1
I I8 1 0.49572900 0.33088200 0.23475100 1
I I9 1 0.30960800 0.18772200 0.03503900 1
I I10 1 0.50427100 0.66911800 0.76524900 1
I I11 1 0.99572900 0.66911800 0.26524900 1
I I12 1 0.22283000 0.71775800 0.97131200 1
I I13 1 0.27717000 0.71775800 0.47131200 1
I I14 1 0.77717000 0.28224200 0.02868800 1
I I15 1 0.72283000 0.28224200 0.52868800 1
I I16 1 0.00427100 0.33088200 0.73475100 1
I I17 1 0.69039200 0.81227800 0.96496100 1
| # generated using pymatgen
data_K2ReI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05091300
_cell_length_b 8.23472900
_cell_length_c 14.02213794
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90695354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReI6
_chemical_formula_sum 'K4 Re2 I12'
_cell_volume 762.37068625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23074700 0.43810900 0.25087000 1.0
K K1 1 0.23074700 0.06189100 0.75087000 1.0
K K2 1 0.76925300 0.56189100 0.74913000 1.0
K K3 1 0.76925300 0.93810900 0.24913000 1.0
Re Re4 1 0.50000000 0.00000000 0.50000000 1.0
Re Re5 1 0.50000000 0.50000000 0.00000000 1.0
I I6 1 0.18772200 0.19039200 0.46496100 1.0
I I7 1 0.81227800 0.80960800 0.53503900 1.0
I I8 1 0.66911800 0.50427100 0.23475100 1.0
I I9 1 0.81227800 0.69039200 0.03503900 1.0
I I10 1 0.33088200 0.49572900 0.76524900 1.0
I I11 1 0.33088200 0.00427100 0.26524900 1.0
I I12 1 0.28224200 0.77717000 0.97131200 1.0
I I13 1 0.28224200 0.72283000 0.47131200 1.0
I I14 1 0.71775800 0.22283000 0.02868800 1.0
I I15 1 0.71775800 0.27717000 0.52868800 1.0
I I16 1 0.66911800 0.99572900 0.73475100 1.0
I I17 1 0.18772200 0.30960800 0.96496100 1.0
| [
[
0.16200808202417352,
4.627020112539,
8.614878458689398
],
[
4.187453642431986,
7.725073387460999,
2.874593087534939
],
[
7.888883038791456,
3.607708887461,
2.903231294851242
],
[
3.863437478383641,
0.509655612539,
8.6435166660057
],
[
1.787656938... | [
[
8.050891120815628,
0,
0.018769505615861156
],
[
-5.042317255847942e-16,
8.234729,
5.042317255847942e-16
],
[
0,
0,
11.49934024792478
]
] | [
19,
19,
19,
19,
75,
75,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.898229 | 0.2237 | 0.004049 | 14 | 14 | [
"I",
"K",
"Re"
] |
mp-1213159 | mp-1213159 | CsSc(SO4)2 | # generated using pymatgen
data_CsSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24677437
_cell_length_b 5.24677437
_cell_length_c 8.87164000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000467
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSc(SO4)2
_chemical_formula_sum 'Cs1 Sc1 S2 O8'
_cell_volume 211.50434737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.33333300 0.66666700 0.20245900 1
S S3 1 0.66666700 0.33333300 0.79754100 1
O O4 1 0.13768200 0.36235300 0.14419000 1
O O5 1 0.63764700 0.77532800 0.14419000 1
O O6 1 0.36235300 0.13768200 0.85581000 1
O O7 1 0.22467200 0.86231800 0.14419000 1
O O8 1 0.77532800 0.63764700 0.85581000 1
O O9 1 0.86231800 0.22467200 0.85581000 1
O O10 1 0.33333300 0.66666700 0.36683800 1
O O11 1 0.66666700 0.33333300 0.63316200 1
| # generated using pymatgen
data_CsSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24677437
_cell_length_b 5.24677437
_cell_length_c 8.87164000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSc(SO4)2
_chemical_formula_sum 'Cs1 Sc1 S2 O8'
_cell_volume 211.50435727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.33333333 0.66666667 0.20245900 1.0
S S3 1 0.66666667 0.33333333 0.79754100 1.0
O O4 1 0.13768200 0.36235300 0.14419000 1.0
O O5 1 0.63764700 0.77532900 0.14419000 1.0
O O6 1 0.36235300 0.13768200 0.85581000 1.0
O O7 1 0.22467100 0.86231800 0.14419000 1.0
O O8 1 0.77532900 0.63764700 0.85581000 1.0
O O9 1 0.86231800 0.22467100 0.85581000 1.0
O O10 1 0.33333333 0.66666667 0.36683800 1.0
O O11 1 0.66666667 0.33333333 0.63316200 1.0
| [
[
0,
0,
4.43582
],
[
0,
0,
0
],
[
2.623386999822901,
1.514613333085712,
7.075496637240001
],
[
1.3601425911615062e-15,
3.0292266661714247,
1.79614336276
],
[
3.934988681189357,
1.0208690764731,
7.592438228400001
],
[
1.5399937535710... | [
[
5.246773999645801,
0,
1.4862901091080676e-15
],
[
-2.6233869998229,
4.543839999257137,
3.2127227190344354e-16
],
[
0,
0,
8.87164
]
] | [
55,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59807 | 4.2123 | 0 | 150 | 150 | [
"Cs",
"O",
"S",
"Sc"
] |
mp-20965 | mp-20965 | GdCd2 | # generated using pymatgen
data_GdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97544049
_cell_length_b 4.97544049
_cell_length_c 3.34150800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000651
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCd2
_chemical_formula_sum 'Gd1 Cd2'
_cell_volume 71.63680046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.66666700 0.33333300 0.50000000 1
Cd Cd2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_GdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97544049
_cell_length_b 4.97544049
_cell_length_c 3.34150800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCd2
_chemical_formula_sum 'Gd1 Cd2'
_cell_volume 71.63680518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.50000000 1.0
Cd Cd2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6707540000000005,
1.4362858589001908,
2.4877204081921462
],
[
1.6707540000000012,
2.8725717178003807,
3.2638429255749553e-7
]
] | [
[
3.341508,
0,
2.046083538262637e-16
],
[
1.6496757246290032e-15,
4.308857576700571,
-2.487719755423561
],
[
0,
0,
4.97544049
]
] | [
64,
48,
48
] | [
1,
1,
1
] | -0.321667 | 0 | 0 | 191 | 191 | [
"Gd",
"Cd"
] |
mp-4126 | mp-4126 | KUO3 | # generated using pymatgen
data_KUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33146000
_cell_length_b 4.33146000
_cell_length_c 4.33146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KUO3
_chemical_formula_sum 'K1 U1 O3'
_cell_volume 81.26488487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_KUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33146000
_cell_length_b 4.33146000
_cell_length_c 4.33146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KUO3
_chemical_formula_sum 'K1 U1 O3'
_cell_volume 81.26488487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
2.16573,
2.16573,
2.1657300000000004
],
[
0,
0,
0
],
[
-1.3261271561586985e-16,
2.16573,
1.3261271561586985e-16
],
[
0,
0,
2.16573
],
[
2.16573,
0,
1.3261271561586985e-16
]
] | [
[
4.33146,
0,
2.652254312317397e-16
],
[
-2.652254312317397e-16,
4.33146,
2.652254312317397e-16
],
[
0,
0,
4.33146
]
] | [
19,
92,
8,
8,
8
] | [
1,
1,
1
] | -3.339304 | 0.4966 | 0 | 221 | 221 | [
"K",
"U",
"O"
] |
mp-754374 | mp-754374 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45303543
_cell_length_b 5.45303543
_cell_length_c 7.23802322
_cell_angle_alpha 71.40330939
_cell_angle_beta 71.40330939
_cell_angle_gamma 70.73049173
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.98951378
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32789200 0.32789200 0.15472400 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.32050800 0.32050800 0.67573600 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.67210800 0.67210800 0.84527600 1
Mn Mn5 1 0.67949200 0.67949200 0.32426400 1
O O6 1 0.30631500 0.69368500 0.00000000 1
O O7 1 0.63554400 0.02641700 0.66715300 1
O O8 1 0.22729500 0.22729500 0.96357700 1
O O9 1 0.90235100 0.90235100 0.29305200 1
O O10 1 0.77270500 0.77270500 0.03642300 1
O O11 1 0.09764900 0.09764900 0.70694800 1
O O12 1 0.02641700 0.63554400 0.66715300 1
O O13 1 0.69368500 0.30631500 0.00000000 1
O O14 1 0.36445600 0.97358300 0.33284700 1
O O15 1 0.97358300 0.36445600 0.33284700 1
F F16 1 0.56280000 0.56280000 0.63078800 1
F F17 1 0.43720000 0.43720000 0.36921200 1
| # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89367201
_cell_length_b 6.31228800
_cell_length_c 7.23802322
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.02072671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn12 O20 F4'
_cell_volume 373.97902789
_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 0.17210800 0.50000000 0.15472400 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.17949200 0.50000000 0.67573600 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.82789200 0.50000000 0.84527600 1.0
Mn Mn5 1 0.82050800 0.50000000 0.32426400 1.0
Mn Mn6 1 0.67210800 0.00000000 0.15472400 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.67949200 0.00000000 0.67573600 1.0
Mn Mn9 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.32789200 0.00000000 0.84527600 1.0
Mn Mn11 1 0.32050800 0.00000000 0.32426400 1.0
O O12 1 0.00000000 0.69368500 0.00000000 1.0
O O13 1 0.16901950 0.19543650 0.66715300 1.0
O O14 1 0.27270500 0.50000000 0.96357700 1.0
O O15 1 0.59764900 0.50000000 0.29305200 1.0
O O16 1 0.72729500 0.50000000 0.03642300 1.0
O O17 1 0.40235100 0.50000000 0.70694800 1.0
O O18 1 0.16901950 0.80456350 0.66715300 1.0
O O19 1 0.00000000 0.30631500 0.00000000 1.0
O O20 1 0.83098050 0.80456350 0.33284700 1.0
O O21 1 0.83098050 0.19543650 0.33284700 1.0
O O22 1 0.50000000 0.19368500 0.00000000 1.0
O O23 1 0.66901950 0.69543650 0.66715300 1.0
O O24 1 0.77270500 0.00000000 0.96357700 1.0
O O25 1 0.09764900 0.00000000 0.29305200 1.0
O O26 1 0.22729500 0.00000000 0.03642300 1.0
O O27 1 0.90235100 0.00000000 0.70694800 1.0
O O28 1 0.66901950 0.30456350 0.66715300 1.0
O O29 1 0.50000000 0.80631500 0.00000000 1.0
O O30 1 0.33098050 0.30456350 0.33284700 1.0
O O31 1 0.33098050 0.69543650 0.33284700 1.0
F F32 1 0.93720000 0.50000000 0.63078800 1.0
F F33 1 0.06280000 0.50000000 0.36921200 1.0
F F34 1 0.43720000 0.00000000 0.63078800 1.0
F F35 1 0.56280000 0.00000000 0.36921200 1.0
| [
[
4.356533125517668,
3.359598322414254,
8.455716111925753
],
[
0,
0,
0
],
[
4.404395434252012,
3.396507976833941,
4.710300678964552
],
[
0,
0,
3.61901161
],
[
2.1253613401302163,
1.639000596828269,
2.2603029013352
],
[
2.07749903139... | [
[
5.168315171924992,
0,
1.7389978966304767
],
[
1.313579293722892,
4.998598919242524,
1.7389978966304767
],
[
0,
0,
7.23802322
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.943753 | 0 | 0.055826 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1080801 | mp-1080801 | NdLuS3 | # generated using pymatgen
data_NdLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58438998
_cell_length_b 6.58438998
_cell_length_c 9.47240900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.72379288
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuS3
_chemical_formula_sum 'Nd2 Lu2 S6'
_cell_volume 231.28157238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74702800 0.25297200 0.25000000 1
Nd Nd1 1 0.25297200 0.74702800 0.75000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.64197600 0.35802400 0.56345400 1
S S5 1 0.64197600 0.35802400 0.93654600 1
S S6 1 0.35802400 0.64197600 0.06345400 1
S S7 1 0.35802400 0.64197600 0.43654600 1
S S8 1 0.08708900 0.91291100 0.25000000 1
S S9 1 0.91291100 0.08708900 0.75000000 1
| # generated using pymatgen
data_NdLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88052200
_cell_length_b 12.58405001
_cell_length_c 9.47240900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuS3
_chemical_formula_sum 'Nd4 Lu4 S12'
_cell_volume 462.56314543
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.25297200 0.75000000 1.0
Nd Nd1 1 0.50000000 0.24702800 0.25000000 1.0
Nd Nd2 1 0.50000000 0.75297200 0.75000000 1.0
Nd Nd3 1 0.00000000 0.74702800 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.00000000 0.35802400 0.06345400 1.0
S S9 1 0.00000000 0.35802400 0.43654600 1.0
S S10 1 0.50000000 0.14197600 0.56345400 1.0
S S11 1 0.50000000 0.14197600 0.93654600 1.0
S S12 1 0.50000000 0.41291100 0.75000000 1.0
S S13 1 0.00000000 0.08708900 0.25000000 1.0
S S14 1 0.50000000 0.85802400 0.06345400 1.0
S S15 1 0.50000000 0.85802400 0.43654600 1.0
S S16 1 0.00000000 0.64197600 0.56345400 1.0
S S17 1 0.00000000 0.64197600 0.93654600 1.0
S S18 1 0.00000000 0.91291100 0.75000000 1.0
S S19 1 0.50000000 0.58708900 0.25000000 1.0
| [
[
1.3427281790468509e-15,
3.1834122987713145,
7.104306750000001
],
[
1.940261001539114,
3.108612705520297,
2.368102250000001
],
[
0,
0,
4.7362045
],
[
0,
0,
0
],
[
1.976738459533628e-15,
4.5053919202729995,
4.135142259314001
],
[
1.... | [
[
3.8805220030782253,
0,
1.0992624175809269e-15
],
[
-1.94026100153911,
6.292025004291611,
4.0317760566724524e-16
],
[
0,
0,
9.472409
]
] | [
60,
60,
71,
71,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.374707 | 0.8156 | 0 | 63 | 63 | [
"Lu",
"Nd",
"S"
] |
mp-1218850 | mp-1218850 | Sr2CdAu3 | # generated using pymatgen
data_Sr2CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14724204
_cell_length_b 6.14724204
_cell_length_c 7.69470438
_cell_angle_alpha 52.45194867
_cell_angle_beta 52.45194867
_cell_angle_gamma 46.80093010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdAu3
_chemical_formula_sum 'Sr2 Cd1 Au3'
_cell_volume 158.48641740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45784500 0.45784500 0.79862400 1
Sr Sr1 1 0.54362600 0.54362600 0.20777600 1
Cd Cd2 1 0.83346100 0.83346100 0.60188600 1
Au Au3 1 0.15817000 0.15817000 0.38881600 1
Au Au4 1 0.16737100 0.16737100 0.79459600 1
Au Au5 1 0.83952700 0.83952700 0.20830100 1
| # generated using pymatgen
data_Sr2CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28328000
_cell_length_b 4.88282000
_cell_length_c 7.69470438
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.60896293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdAu3
_chemical_formula_sum 'Sr4 Cd2 Au6'
_cell_volume 316.97283509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45784500 0.00000000 0.20137600 1.0
Sr Sr1 1 0.54362600 0.00000000 0.79222400 1.0
Sr Sr2 1 0.95784500 0.50000000 0.20137600 1.0
Sr Sr3 1 0.04362600 0.50000000 0.79222400 1.0
Cd Cd4 1 0.33346100 0.50000000 0.39811400 1.0
Cd Cd5 1 0.83346100 0.00000000 0.39811400 1.0
Au Au6 1 0.65817000 0.50000000 0.61118400 1.0
Au Au7 1 0.16737100 0.00000000 0.20540400 1.0
Au Au8 1 0.83952700 0.00000000 0.79169900 1.0
Au Au9 1 0.15817000 0.00000000 0.61118400 1.0
Au Au10 1 0.66737100 0.50000000 0.20540400 1.0
Au Au11 1 0.33952700 0.50000000 0.79169900 1.0
| [
[
2.6439923002700843,
1.6048902492429529,
6.287669224610318
],
[
3.8879635589646537,
3.9603014806091386,
3.343691085535667
],
[
5.245239195431949,
4.107596841022846,
6.404033385784572
],
[
1.3148663540115524,
1.6563368896193338,
3.160707963499494
],
[
... | [
[
4.497770993231186,
0,
1.9005228909506695
],
[
2.0466888117518947,
5.617672021880499,
1.4287794304139585
],
[
0,
0,
6.2724661934098735
]
] | [
38,
38,
48,
79,
79,
79
] | [
1,
1,
1
] | -0.658252 | 0 | 0.012485 | 8 | 8 | [
"Au",
"Cd",
"Sr"
] |
mp-1184330 | mp-1184330 | EuCdAg2 | # generated using pymatgen
data_EuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14859438
_cell_length_b 5.14859438
_cell_length_c 5.14859438
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdAg2
_chemical_formula_sum 'Eu1 Cd1 Ag2'
_cell_volume 96.50527157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_EuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28121200
_cell_length_b 7.28121200
_cell_length_c 7.28121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdAg2
_chemical_formula_sum 'Eu4 Cd4 Ag8'
_cell_volume 386.02108616
_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 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.972542351241194,
2.1019048539268517,
5.148594379999999
],
[
1.4862711756205966,
1.0509524269634258,
2.574297189999999
],
[
4.458813526861791,
3.152857280890278,
7.722891569999998
]
] | [
[
4.458813526861791,
0,
2.574297189999999
],
[
1.4862711756205962,
4.203809707853705,
2.574297189999999
],
[
0,
0,
5.148594379999999
]
] | [
63,
48,
47,
47
] | [
1,
1,
1
] | -0.223317 | 0 | 0.028816 | 225 | 225 | [
"Ag",
"Cd",
"Eu"
] |
mp-1205659 | mp-1205659 | Tm2CoSi2 | # generated using pymatgen
data_Tm2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51568631
_cell_length_b 5.51568631
_cell_length_c 9.85694327
_cell_angle_alpha 63.36570742
_cell_angle_beta 63.36570742
_cell_angle_gamma 43.67459958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoSi2
_chemical_formula_sum 'Tm4 Co2 Si4'
_cell_volume 181.33173973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99755400 0.99755400 0.33002500 1
Tm Tm1 1 0.00244600 0.00244600 0.66997500 1
Tm Tm2 1 0.81413700 0.81413700 0.10715000 1
Tm Tm3 1 0.18586300 0.18586300 0.89285000 1
Co Co4 1 0.72687100 0.72687100 0.62570800 1
Co Co5 1 0.27312900 0.27312900 0.37429200 1
Si Si6 1 0.64904200 0.64904200 0.43318600 1
Si Si7 1 0.35095800 0.35095800 0.56681400 1
Si Si8 1 0.50829300 0.50829300 0.12445600 1
Si Si9 1 0.49170700 0.49170700 0.87554400 1
| # generated using pymatgen
data_Tm2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23980399
_cell_length_b 4.10336400
_cell_length_c 9.85694327
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.87816444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoSi2
_chemical_formula_sum 'Tm8 Co4 Si8'
_cell_volume 362.66347906
_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 0.49755400 0.50000000 0.66997500 1.0
Tm Tm1 1 0.50244600 0.50000000 0.33002500 1.0
Tm Tm2 1 0.81413700 0.00000000 0.89285000 1.0
Tm Tm3 1 0.18586300 0.00000000 0.10715000 1.0
Tm Tm4 1 0.99755400 0.00000000 0.66997500 1.0
Tm Tm5 1 0.00244600 0.00000000 0.33002500 1.0
Tm Tm6 1 0.31413700 0.50000000 0.89285000 1.0
Tm Tm7 1 0.68586300 0.50000000 0.10715000 1.0
Co Co8 1 0.22687100 0.50000000 0.37429200 1.0
Co Co9 1 0.77312900 0.50000000 0.62570800 1.0
Co Co10 1 0.72687100 0.00000000 0.37429200 1.0
Co Co11 1 0.27312900 0.00000000 0.62570800 1.0
Si Si12 1 0.64904200 0.00000000 0.56681400 1.0
Si Si13 1 0.35095800 0.00000000 0.43318600 1.0
Si Si14 1 0.50829300 0.00000000 0.87554400 1.0
Si Si15 1 0.49170700 0.00000000 0.12445600 1.0
Si Si16 1 0.14904200 0.50000000 0.56681400 1.0
Si Si17 1 0.85095800 0.50000000 0.43318600 1.0
Si Si18 1 0.00829300 0.50000000 0.87554400 1.0
Si Si19 1 0.99170700 0.50000000 0.12445600 1.0
| [
[
5.296462836106269,
3.4522596131056824,
4.335986585781887
],
[
0.6427741682977042,
1.6632070093631637,
6.172566164218977
],
[
3.7653995568672283,
1.353429697106316,
1.9036031403888702
],
[
2.1738374475367443,
3.7620369253625285,
8.604949609611994
],
[... | [
[
3.992313841757408,
0,
0.9481699637943536
],
[
1.9469231626465648,
5.115466622468847,
0.681386016497905
],
[
0,
0,
8.878996769708605
]
] | [
69,
69,
69,
69,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.760098 | 0 | 0 | 12 | 12 | [
"Co",
"Si",
"Tm"
] |
mp-1173104 | mp-1173104 | TbPaO4 | # generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60747286
_cell_length_b 6.60747286
_cell_length_c 6.60747286
_cell_angle_alpha 131.71172475
_cell_angle_beta 131.71172475
_cell_angle_gamma 70.68470913
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPaO4
_chemical_formula_sum 'Tb2 Pa2 O8'
_cell_volume 157.47799781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.75000000 0.25000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Pa Pa3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.37500000 0.38657600 0.51157600 1
O O5 1 0.87500000 0.86342400 0.48842400 1
O O6 1 0.13657600 0.12500000 0.51157600 1
O O7 1 0.61342400 0.12500000 0.98842400 1
O O8 1 0.87500000 0.38657600 0.01157600 1
O O9 1 0.61342400 0.62500000 0.48842400 1
O O10 1 0.37500000 0.86342400 0.98842400 1
O O11 1 0.13657600 0.62500000 0.01157600 1
| # generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40535600
_cell_length_b 5.40535600
_cell_length_c 10.77956601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPaO4
_chemical_formula_sum 'Tb4 Pa4 O16'
_cell_volume 314.95599632
_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 0.50000000 0.00000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Pa Pa4 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa6 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.25000000 0.26157600 0.87500000 1.0
O O9 1 0.75000000 0.73842400 0.87500000 1.0
O O10 1 0.76157600 0.75000000 0.62500000 1.0
O O11 1 0.23842400 0.75000000 0.62500000 1.0
O O12 1 0.75000000 0.26157600 0.87500000 1.0
O O13 1 0.23842400 0.25000000 0.62500000 1.0
O O14 1 0.25000000 0.73842400 0.87500000 1.0
O O15 1 0.76157600 0.25000000 0.62500000 1.0
O O16 1 0.75000000 0.76157600 0.37500000 1.0
O O17 1 0.25000000 0.23842400 0.37500000 1.0
O O18 1 0.26157600 0.25000000 0.12500000 1.0
O O19 1 0.73842400 0.25000000 0.12500000 1.0
O O20 1 0.25000000 0.76157600 0.37500000 1.0
O O21 1 0.73842400 0.75000000 0.12500000 1.0
O O22 1 0.75000000 0.23842400 0.37500000 1.0
O O23 1 0.26157600 0.75000000 0.12500000 1.0
| [
[
0,
0,
0
],
[
3.451603899178475,
1.2079754862651433,
1.0927645389673812
],
[
1.9707158495328745,
2.4159509725302866,
-2.2109718910260128
],
[
0.48982779988727365,
3.62392645879543,
1.0927645389805938
],
[
0.993979275721695,
4.17198010501198,
... | [
[
4.932491948824076,
0,
-2.2109718910392258
],
[
-0.9910602497583271,
4.831901945060573,
-2.2109718910127993
],
[
0,
0,
6.607472860000001
]
] | [
65,
65,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.185484 | 2.8111 | 0 | 141 | 141 | [
"O",
"Pa",
"Tb"
] |
mp-1224932 | mp-1224932 | Ga2Fe6C | # generated using pymatgen
data_Ga2Fe6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77689200
_cell_length_b 3.77689200
_cell_length_c 7.12349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Fe6C
_chemical_formula_sum 'Ga2 Fe6 C1'
_cell_volume 101.61602345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.74728400 1
Ga Ga1 1 0.00000000 0.00000000 0.25271600 1
Fe Fe2 1 0.50000000 0.50000000 0.73031700 1
Fe Fe3 1 0.50000000 0.50000000 0.26968300 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1
C C8 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Ga2Fe6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77689200
_cell_length_b 3.77689200
_cell_length_c 7.12349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Fe6C
_chemical_formula_sum 'Ga2 Fe6 C1'
_cell_volume 101.61602345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.74728400 1.0
Ga Ga1 1 0.00000000 0.00000000 0.25271600 1.0
Fe Fe2 1 0.50000000 0.50000000 0.73031700 1.0
Fe Fe3 1 0.50000000 0.50000000 0.26968300 1.0
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
C C8 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
5.3232730902959995
],
[
0,
0,
1.800220909704
],
[
1.8884459999999998,
1.888446,
5.202408767598
],
[
1.8884459999999998,
1.888446,
1.9210852324020002
],
[
1.888446,
0,
1.1563396746313112e-16
],
[
1.888446,
0,
3.561747... | [
[
3.776892,
0,
2.3126793492626225e-16
],
[
-2.3126793492626225e-16,
3.776892,
2.3126793492626225e-16
],
[
0,
0,
7.123494
]
] | [
31,
31,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.089228 | 0 | 0.031063 | 123 | 123 | [
"C",
"Fe",
"Ga"
] |
mp-29472 | mp-29472 | Fe4As2O11 | # generated using pymatgen
data_Fe4As2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14403100
_cell_length_b 6.57526040
_cell_length_c 6.73326933
_cell_angle_alpha 108.94071949
_cell_angle_beta 106.12899683
_cell_angle_gamma 98.14768761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4As2O11
_chemical_formula_sum 'Fe4 As2 O11'
_cell_volume 200.07895164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10427300 0.75337700 0.03150400 1
Fe Fe1 1 0.89572700 0.24662300 0.96849600 1
Fe Fe2 1 0.65805900 0.62804700 0.25057300 1
Fe Fe3 1 0.34194100 0.37195300 0.74942700 1
As As4 1 0.33745700 0.81462500 0.60574200 1
As As5 1 0.66254300 0.18537500 0.39425800 1
O O6 1 0.73912800 0.52532000 0.95648500 1
O O7 1 0.26087200 0.47468000 0.04351500 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.92595800 0.20723500 0.63168500 1
O O10 1 0.07404200 0.79276500 0.36831500 1
O O11 1 0.39343500 0.27782200 0.46071900 1
O O12 1 0.21550000 0.65582200 0.73784000 1
O O13 1 0.78450000 0.34417800 0.26216000 1
O O14 1 0.46326600 0.09149100 0.78794900 1
O O15 1 0.53673400 0.90850900 0.21205100 1
O O16 1 0.60656500 0.72217800 0.53928100 1
| # generated using pymatgen
data_Fe4As2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14403100
_cell_length_b 6.57526040
_cell_length_c 6.73326933
_cell_angle_alpha 108.94071949
_cell_angle_beta 106.12899683
_cell_angle_gamma 98.14768761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4As2O11
_chemical_formula_sum 'Fe4 As2 O11'
_cell_volume 200.07895167
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10427300 0.75337700 0.03150400 1.0
Fe Fe1 1 0.89572700 0.24662300 0.96849600 1.0
Fe Fe2 1 0.65805900 0.62804700 0.25057300 1.0
Fe Fe3 1 0.34194100 0.37195300 0.74942700 1.0
As As4 1 0.33745700 0.81462500 0.60574200 1.0
As As5 1 0.66254300 0.18537500 0.39425800 1.0
O O6 1 0.73912800 0.52532000 0.95648500 1.0
O O7 1 0.26087200 0.47468000 0.04351500 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.92595800 0.20723500 0.63168500 1.0
O O10 1 0.07404200 0.79276500 0.36831500 1.0
O O11 1 0.39343500 0.27782200 0.46071900 1.0
O O12 1 0.21550000 0.65582200 0.73784000 1.0
O O13 1 0.78450000 0.34417800 0.26216000 1.0
O O14 1 0.46326600 0.09149100 0.78794900 1.0
O O15 1 0.53673400 0.90850900 0.21205100 1.0
O O16 1 0.60656500 0.72217800 0.53928100 1.0
| [
[
-0.6805315850152569,
4.530270405544639,
-1.5447866892099489
],
[
4.034830488845588,
1.4830143184974263,
4.714777930979387
],
[
2.254963317564781,
3.776625431080447,
-0.5936182527076936
],
[
1.0993355862655496,
2.236659292961618,
3.763609494477131
],
... | [
[
4.9415551749584665,
0,
-1.4290162286699932
],
[
-1.5872562711281353,
6.013284724042065,
-2.134261859560569
],
[
0,
0,
6.73326933
]
] | [
26,
26,
26,
26,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.659989 | 0.7623 | 0.027555 | 2 | 2 | [
"As",
"Fe",
"O"
] |
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