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-1187785
|
mp-1187785
|
YbEuGa2
|
# generated using pymatgen
data_YbEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16549140
_cell_length_b 5.16549140
_cell_length_c 5.16549140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuGa2
_chemical_formula_sum 'Yb1 Eu1 Ga2'
_cell_volume 97.45854688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Ga Ga2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30510799
_cell_length_b 7.30510799
_cell_length_c 7.30510799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuGa2
_chemical_formula_sum 'Yb4 Eu4 Ga8'
_cell_volume 389.83418657
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga10 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga11 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga13 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga14 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.982297850286697,
2.1088030334557852,
5.165491399999999
],
[
1.491148925143348,
1.0544015167278928,
2.5827456999999985
],
[
4.473446775430045,
3.1632045501836785,
7.748237099999999
]
] |
[
[
4.473446775430045,
0,
2.5827457000000003
],
[
1.491148925143348,
4.217606066911571,
2.5827457
],
[
0,
0,
5.165491399999999
]
] |
[
70,
63,
31,
31
] |
[
1,
1,
1
] | -0.485689
| 0
| 0.001297
| 225
| 225
|
[
"Eu",
"Ga",
"Yb"
] |
mp-1101715
|
mp-1101715
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11995569
_cell_length_b 5.49427243
_cell_length_c 9.10816593
_cell_angle_alpha 85.36733582
_cell_angle_beta 73.50751843
_cell_angle_gamma 117.53976034
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.95513111
_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 0.14831100 0.87023000 0.57624900 1
V V1 1 0.35000100 0.87817300 0.17554600 1
V V2 1 0.65028900 0.62174900 0.32430800 1
V V3 1 0.85175700 0.62984800 0.92354500 1
Cr Cr4 1 0.15223800 0.37879800 0.07320700 1
Cr Cr5 1 0.34932600 0.37216000 0.67384200 1
Cr Cr6 1 0.65028400 0.12764300 0.82608300 1
Cr Cr7 1 0.84775200 0.12133900 0.42641700 1
O O8 1 0.05217500 0.52246300 0.72331300 1
O O9 1 0.05620200 0.03193400 0.22273000 1
O O10 1 0.44897800 0.87777300 0.37541900 1
O O11 1 0.55152300 0.62241200 0.12467700 1
O O12 1 0.25212400 0.77743500 0.97292500 1
O O13 1 0.24746800 0.27516400 0.47408600 1
O O14 1 0.74755600 0.72258200 0.52688600 1
O O15 1 0.75032600 0.22344200 0.02699800 1
O O16 1 0.44557900 0.37380800 0.87343200 1
O O17 1 0.55441400 0.12623100 0.62637300 1
O O18 1 0.94766400 0.97751200 0.77703700 1
O O19 1 0.94603000 0.46930300 0.27692400 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11995569
_cell_length_b 5.49427243
_cell_length_c 9.09368803
_cell_angle_alpha 70.04894046
_cell_angle_beta 73.81847060
_cell_angle_gamma 62.46023966
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.95513140
_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 0.97462900 0.87980900 0.17364800 1.0
V V1 1 0.77561600 0.87186600 0.57435100 1.0
V V2 1 0.22438400 0.12813400 0.42564900 1.0
V V3 1 0.02537100 0.12019100 0.82635200 1.0
Cr Cr4 1 0.47551400 0.37124100 0.67669000 1.0
Cr Cr5 1 0.27323700 0.37787900 0.07605500 1.0
Cr Cr6 1 0.72676300 0.62212100 0.92394500 1.0
Cr Cr7 1 0.52448600 0.62875900 0.32331000 1.0
O O8 1 0.02555700 0.22757600 0.02658400 1.0
O O9 1 0.52900100 0.71810500 0.52716700 1.0
O O10 1 0.07446600 0.87226600 0.37447800 1.0
O O11 1 0.92553400 0.12773400 0.62552200 1.0
O O12 1 0.47511800 0.97260400 0.77697200 1.0
O O13 1 0.97162300 0.47487500 0.27581100 1.0
O O14 1 0.52488200 0.02739600 0.22302800 1.0
O O15 1 0.02837700 0.52512500 0.72418900 1.0
O O16 1 0.56908000 0.37623100 0.87646500 1.0
O O17 1 0.43092000 0.62376900 0.12353500 1.0
O O18 1 0.97444300 0.77242400 0.97341600 1.0
O O19 1 0.47099900 0.28189500 0.47283300 1.0
|
[
[
2.5440002227878233,
2.0725341326659463,
4.423129511602213
],
[
2.5655883234022325,
0.249361024981426,
7.3991446298166945
],
[
2.5324183013131445,
4.3915512800099155,
7.397998696167451
],
[
2.5556940052951447,
2.568823799727212,
1.4985659125037682
],
[
5.11347866913224,
2.0981855599830475,
8.898131648417866
],
[
5.118149881514619,
0.21353908060826837,
2.9665557465615753
],
[
5.102807383860359,
4.427150410682164,
2.9572899967721336
],
[
5.10715791790964,
2.54265711572676,
5.904557942870889
],
[
1.7735989341606877,
1.140880419885607,
2.8205048274489752
],
[
4.338512662853488,
1.1821380901705132,
7.278648094335355
],
[
1.5420187925236315,
1.1753051366759844,
5.9192599479761245
],
[
3.5549508572267845,
3.4679513541269995,
8.87648127619493
],
[
5.87312960557378,
3.483135179453501,
1.353759400282311
],
[
3.3282279458532034,
3.477982612619989,
5.778122720717567
],
[
4.34830687134527,
1.1580185070471585,
4.571246399401627
],
[
1.7760421583788946,
1.1625304844905573,
9.007980136130094
],
[
4.114457980853237,
1.1476762377633187,
1.4918062164106025
],
[
6.105447299409068,
3.4935517199709762,
4.433275441517019
],
[
3.3255713877768622,
3.502580316809877,
3.0969248641628724
],
[
5.873360836700115,
3.4639499914148506,
7.525439865941887
]
] |
[
[
5.119954476486031,
0,
0.0035250920596858215
],
[
2.5393354710624947,
4.641952102262247,
1.4802315970026498
],
[
0,
0,
8.876123565601373
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.440866
| 1.6123
| 0.009702
| 2
| 2
|
[
"Cr",
"O",
"V"
] |
mp-13514
|
mp-13514
|
NdBO3
|
# generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39361000
_cell_length_b 6.59700271
_cell_length_c 6.60351908
_cell_angle_alpha 93.56040839
_cell_angle_beta 105.65309188
_cell_angle_gamma 106.82439212
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBO3
_chemical_formula_sum 'Nd4 B4 O12'
_cell_volume 253.73089454
_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 0.44206100 0.80986000 0.22115600 1
Nd Nd1 1 0.55793900 0.19014000 0.77884400 1
Nd Nd2 1 0.04695900 0.26410600 0.33149400 1
Nd Nd3 1 0.95304100 0.73589400 0.66850600 1
B B4 1 0.48071500 0.27157600 0.26641000 1
B B5 1 0.51928500 0.72842400 0.73359000 1
B B6 1 0.98380400 0.75883400 0.22100100 1
B B7 1 0.01619600 0.24116600 0.77899900 1
O O8 1 0.57446500 0.54427100 0.75052400 1
O O9 1 0.42553500 0.45572900 0.24947600 1
O O10 1 0.14959500 0.13425100 0.71313000 1
O O11 1 0.85040500 0.86574900 0.28687000 1
O O12 1 0.38305800 0.79772000 0.83583900 1
O O13 1 0.61694200 0.20228000 0.16416100 1
O O14 1 0.04526900 0.77648600 0.03836400 1
O O15 1 0.95473100 0.22351400 0.96163600 1
O O16 1 0.62472400 0.87106900 0.61338800 1
O O17 1 0.37527600 0.12893100 0.38661200 1
O O18 1 0.91065800 0.35528300 0.63357500 1
O O19 1 0.08934200 0.64471700 0.36642500 1
|
# generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39361000
_cell_length_b 6.59700271
_cell_length_c 6.60351908
_cell_angle_alpha 93.56040839
_cell_angle_beta 105.65309188
_cell_angle_gamma 106.82439212
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBO3
_chemical_formula_sum 'Nd4 B4 O12'
_cell_volume 253.73089476
_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 0.44206100 0.80986000 0.22115600 1.0
Nd Nd1 1 0.55793900 0.19014000 0.77884400 1.0
Nd Nd2 1 0.04695900 0.26410600 0.33149400 1.0
Nd Nd3 1 0.95304100 0.73589400 0.66850600 1.0
B B4 1 0.48071500 0.27157600 0.26641000 1.0
B B5 1 0.51928500 0.72842400 0.73359000 1.0
B B6 1 0.98380400 0.75883400 0.22100100 1.0
B B7 1 0.01619600 0.24116600 0.77899900 1.0
O O8 1 0.57446500 0.54427100 0.75052400 1.0
O O9 1 0.42553500 0.45572900 0.24947600 1.0
O O10 1 0.14959500 0.13425100 0.71313000 1.0
O O11 1 0.85040500 0.86574900 0.28687000 1.0
O O12 1 0.38305800 0.79772000 0.83583900 1.0
O O13 1 0.61694200 0.20228000 0.16416100 1.0
O O14 1 0.04526900 0.77648600 0.03836400 1.0
O O15 1 0.95473100 0.22351400 0.96163600 1.0
O O16 1 0.62472400 0.87106900 0.61338800 1.0
O O17 1 0.37527600 0.12893100 0.38661200 1.0
O O18 1 0.91065800 0.35528300 0.63357500 1.0
O O19 1 0.08934200 0.64471700 0.36642500 1.0
|
[
[
1.0226452593464632,
5.054459110422395,
0.36603684508465545
],
[
3.036076137121894,
1.1866925829843604,
4.1027286948741954
],
[
-0.2649306522080705,
1.6483256091388847,
1.9998203729846944
],
[
4.323652048676427,
4.592826084267871,
2.468945166974157
],
[
2.389813475711367,
1.694947012288633,
0.8187154455450258
],
[
1.6689079207569903,
4.546204681118122,
3.650050094413825
],
[
4.464921338468478,
4.735998104114622,
-0.5486291388029222
],
[
-0.40619994200012094,
1.5051535892921335,
5.017394678761773
],
[
2.3949334110294167,
3.396877873322188,
3.7421282265335205
],
[
1.6637879854389406,
2.844273820084567,
0.7266373134253302
],
[
0.6393525881434867,
0.8378808559915504,
4.396105229009231
],
[
3.41936880832487,
5.403270837415205,
0.07266031094962112
],
[
0.6848607925979392,
4.978691528864437,
4.5318658132034
],
[
3.3738606038704178,
1.2624601645423184,
-0.06310027324454892
],
[
-1.3501897768219198,
4.846166913806638,
-0.1428654176413029
],
[
5.408911173290277,
1.3949847796001176,
4.611630957600154
],
[
2.0188058689045234,
5.436473764424129,
2.6159650773960204
],
[
2.0399155275638337,
0.8046779289826264,
1.8528004625628314
],
[
4.861155325435502,
2.2173750970886323,
2.4673200026422673
],
[
-0.8024339289671444,
4.023776596318123,
2.0014455373165836
]
] |
[
[
6.156489959998261,
0,
-1.7250739707446197
],
[
-2.097768563529904,
6.2411516934067555,
-0.40967956929652916
],
[
0,
0,
6.60351908
]
] |
[
60,
60,
60,
60,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.46555
| 5.1332
| 0
| 2
| 2
|
[
"B",
"Nd",
"O"
] |
mp-1215263
|
mp-1215263
|
ZrB2Mo3C2
|
# generated using pymatgen
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97661247
_cell_length_b 8.97661247
_cell_length_c 3.16135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.49569631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrB2Mo3C2
_chemical_formula_sum 'Zr1 B2 Mo3 C2'
_cell_volume 89.22988708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.31356300 0.68643700 0.50000000 1
B B1 1 0.47140400 0.52859600 0.50000000 1
B B2 1 0.52835300 0.47164700 0.00000000 1
Mo Mo3 1 0.68750100 0.31249900 0.00000000 1
Mo Mo4 1 0.07109200 0.92890800 0.50000000 1
Mo Mo5 1 0.93290100 0.06709900 0.00000000 1
C C6 1 0.18604700 0.81395300 0.50000000 1
C C7 1 0.80914000 0.19086000 0.00000000 1
|
# generated using pymatgen
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19532400
_cell_length_b 17.66658400
_cell_length_c 3.16135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrB2Mo3C2
_chemical_formula_sum 'Zr2 B4 Mo6 C4'
_cell_volume 178.45977421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.18643700 0.50000000 1.0
Zr Zr1 1 0.00000000 0.68643700 0.50000000 1.0
B B2 1 0.50000000 0.02859600 0.50000000 1.0
B B3 1 0.00000000 0.47164700 0.00000000 1.0
B B4 1 0.00000000 0.52859600 0.50000000 1.0
B B5 1 0.50000000 0.97164700 0.00000000 1.0
Mo Mo6 1 0.00000000 0.31249900 0.00000000 1.0
Mo Mo7 1 0.50000000 0.42890800 0.50000000 1.0
Mo Mo8 1 0.00000000 0.06709900 0.00000000 1.0
Mo Mo9 1 0.50000000 0.81249900 0.00000000 1.0
Mo Mo10 1 0.00000000 0.92890800 0.50000000 1.0
Mo Mo11 1 0.50000000 0.56709900 0.00000000 1.0
C C12 1 0.50000000 0.31395300 0.50000000 1.0
C C13 1 0.00000000 0.19086000 0.00000000 1.0
C C14 1 0.00000000 0.81395300 0.50000000 1.0
C C15 1 0.50000000 0.69086000 0.00000000 1.0
|
[
[
1.5806760000000009,
2.1583690090302357,
2.9567649886283243
],
[
1.5806760000000006,
1.6620683685427018,
0.21277503551193716
],
[
5.677779634180029e-16,
1.4830032005880855,
8.199356500639787
],
[
3.761924612902499e-16,
0.9825929501949044,
5.432644980448159
],
[
1.580676000000001,
2.920772393446534,
7.1720068327758115
],
[
8.077509995268625e-17,
0.21097988910405446,
1.1664838784863027
],
[
1.5806760000000009,
2.559318524507256,
5.1735693858482446
],
[
3.1613520000000004,
0.6001225299095341,
3.31800940472877
]
] |
[
[
3.161352,
0,
1.9357698038890417e-16
],
[
1.20381972835193e-15,
3.144307502407702,
-0.5687053721032752
],
[
0,
0,
8.976612470000001
]
] |
[
40,
5,
5,
42,
42,
42,
6,
6
] |
[
1,
1,
1
] | -0.427993
| 0
| 0.045518
| 38
| 38
|
[
"B",
"C",
"Mo",
"Zr"
] |
mp-1025163
|
mp-1025163
|
Gd2C(NO)2
|
# generated using pymatgen
data_Gd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80511813
_cell_length_b 3.80511813
_cell_length_c 8.25626400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2C(NO)2
_chemical_formula_sum 'Gd2 C1 N2 O2'
_cell_volume 103.52624949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32110300 1
Gd Gd1 1 0.66666700 0.33333300 0.67889700 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.00000000 0.00000000 0.14975900 1
N N4 1 0.00000000 0.00000000 0.85024100 1
O O5 1 0.33333300 0.66666700 0.60296500 1
O O6 1 0.66666700 0.33333300 0.39703500 1
|
# generated using pymatgen
data_Gd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80511813
_cell_length_b 3.80511813
_cell_length_c 8.25626400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2C(NO)2
_chemical_formula_sum 'Gd2 C1 N2 O2'
_cell_volume 103.52625193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32110300 1.0
Gd Gd1 1 0.66666667 0.33333333 0.67889700 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.14975900 1.0
N N4 1 0.00000000 0.00000000 0.85024100 1.0
O O5 1 0.33333333 0.66666667 0.60296500 1.0
O O6 1 0.66666667 0.33333333 0.39703500 1.0
|
[
[
1.902559001159081,
1.0984430006131027,
5.605152860808
],
[
-1.1770258102364562e-15,
2.196886001226206,
2.651111139192001
],
[
0,
0,
0
],
[
0,
0,
7.0198141596240005
],
[
0,
0,
1.236449840375999
],
[
1.902559001159081,
1.0984430006131027,
3.2780257772400008
],
[
-1.1770258102364562e-15,
2.196886001226206,
4.97823822276
]
] |
[
[
3.8051180023181623,
0,
1.0779022026137062e-15
],
[
-1.9025590011590816,
3.2953290018393084,
2.329962869141031e-16
],
[
0,
0,
8.256264
]
] |
[
64,
64,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] | -2.427821
| 2.7353
| 0
| 164
| 164
|
[
"C",
"Gd",
"N",
"O"
] |
mp-841
|
mp-841
|
Li2O2
|
# generated using pymatgen
data_Li2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18036175
_cell_length_b 3.18036175
_cell_length_c 7.70352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2O2
_chemical_formula_sum 'Li4 O4'
_cell_volume 67.47968170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.33333300 0.66666700 0.25000000 1
Li Li3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.64931000 1
O O5 1 0.66666700 0.33333300 0.14931000 1
O O6 1 0.66666700 0.33333300 0.35069000 1
O O7 1 0.33333300 0.66666700 0.85069000 1
|
# generated using pymatgen
data_Li2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18036175
_cell_length_b 3.18036175
_cell_length_c 7.70352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2O2
_chemical_formula_sum 'Li4 O4'
_cell_volume 67.47967808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.33333333 0.66666667 0.25000000 1.0
Li Li3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.64931000 1.0
O O5 1 0.66666667 0.33333333 0.14931000 1.0
O O6 1 0.66666667 0.33333333 0.35069000 1.0
O O7 1 0.33333333 0.66666667 0.85069000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.851761
],
[
1.5901809985428565,
0.9180913324656097,
5.7776415000000005
],
[
-4.3682168885236354e-17,
1.8361826649312194,
1.9258804999999997
],
[
1.5901809985428565,
0.9180913324656097,
2.7015481301800004
],
[
-4.3682168885236354e-17,
1.8361826649312194,
6.553309130180001
],
[
-4.3682168885236354e-17,
1.8361826649312194,
5.0019738698200005
],
[
1.5901809985428565,
0.9180913324656097,
1.1502128698200011
]
] |
[
[
3.1803619970857127,
0,
9.009232301545257e-16
],
[
-1.5901809985428565,
2.7542739973968287,
1.9474099186340873e-16
],
[
0,
0,
7.703522
]
] |
[
3,
3,
3,
3,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.65017
| 2.0228
| 0
| 194
| 194
|
[
"Li",
"O"
] |
mp-1187608
|
mp-1187608
|
Tm2CuRh
|
# generated using pymatgen
data_Tm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80802347
_cell_length_b 4.80802347
_cell_length_c 4.80802347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuRh
_chemical_formula_sum 'Tm2 Cu1 Rh1'
_cell_volume 78.59315789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79957200
_cell_length_b 6.79957200
_cell_length_c 6.79957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuRh
_chemical_formula_sum 'Tm8 Cu4 Rh4'
_cell_volume 314.37263151
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
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
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.163870467011808,
2.944301043206446,
7.212035205000001
],
[
1.3879568223372694,
0.9814336810688153,
2.404011735
],
[
2.7759136446745383,
1.9628673621376311,
4.80802347
],
[
0,
0,
0
]
] |
[
[
4.163870467011808,
0,
2.4040117350000005
],
[
1.3879568223372696,
3.9257347242752614,
2.4040117350000005
],
[
0,
0,
4.80802347
]
] |
[
69,
69,
29,
45
] |
[
1,
1,
1
] | -0.621598
| 0
| 0.015578
| 225
| 225
|
[
"Cu",
"Rh",
"Tm"
] |
mp-1187284
|
mp-1187284
|
Tb2Si5Ir3
|
# generated using pymatgen
data_Tb2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15406364
_cell_length_b 8.15406364
_cell_length_c 8.15406364
_cell_angle_alpha 137.99035181
_cell_angle_beta 104.53171630
_cell_angle_gamma 90.34675470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si5Ir3
_chemical_formula_sum 'Tb4 Si10 Ir6'
_cell_volume 335.36970146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40154400 0.63093300 0.77061100 1
Tb Tb1 1 0.59845600 0.36906700 0.22938900 1
Tb Tb2 1 0.13967800 0.86906700 0.27061100 1
Tb Tb3 1 0.86032200 0.13093300 0.72938900 1
Si Si4 1 0.73839500 0.89411200 0.84428400 1
Si Si5 1 0.26160500 0.10588800 0.15571600 1
Si Si6 1 0.95017200 0.60588800 0.34428400 1
Si Si7 1 0.04982800 0.39411200 0.65571600 1
Si Si8 1 0.22554400 0.97554400 0.75000000 1
Si Si9 1 0.77445600 0.52445600 0.75000000 1
Si Si10 1 0.77445600 0.02445600 0.25000000 1
Si Si11 1 0.22554400 0.47554400 0.25000000 1
Si Si12 1 0.50000000 0.75000000 0.25000000 1
Si Si13 1 0.50000000 0.25000000 0.75000000 1
Ir Ir14 1 0.00000000 0.75000000 0.75000000 1
Ir Ir15 1 0.00000000 0.25000000 0.25000000 1
Ir Ir16 1 0.47327000 0.86015200 0.61311700 1
Ir Ir17 1 0.52673000 0.13984800 0.38688300 1
Ir Ir18 1 0.75296500 0.63984800 0.11311700 1
Ir Ir19 1 0.24703500 0.36015200 0.88688300 1
|
# generated using pymatgen
data_Tb2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84559200
_cell_length_b 9.98054800
_cell_length_c 11.49664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si5Ir3
_chemical_formula_sum 'Tb8 Si20 Ir12'
_cell_volume 670.73940244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.27061100 0.13093300 1.0
Tb Tb1 1 0.50000000 0.72938900 0.86906700 1.0
Tb Tb2 1 0.00000000 0.27061100 0.86906700 1.0
Tb Tb3 1 0.00000000 0.72938900 0.13093300 1.0
Tb Tb4 1 0.00000000 0.77061100 0.63093300 1.0
Tb Tb5 1 0.00000000 0.22938900 0.36906700 1.0
Tb Tb6 1 0.50000000 0.77061100 0.36906700 1.0
Tb Tb7 1 0.50000000 0.22938900 0.63093300 1.0
Si Si8 1 0.00000000 0.84428350 0.89411150 1.0
Si Si9 1 0.00000000 0.15571650 0.10588850 1.0
Si Si10 1 0.50000000 0.84428350 0.10588850 1.0
Si Si11 1 0.50000000 0.15571650 0.89411150 1.0
Si Si12 1 0.25000000 0.50000000 0.72554400 1.0
Si Si13 1 0.25000000 0.50000000 0.27445600 1.0
Si Si14 1 0.75000000 0.50000000 0.27445600 1.0
Si Si15 1 0.75000000 0.50000000 0.72554400 1.0
Si Si16 1 0.75000000 0.50000000 0.00000000 1.0
Si Si17 1 0.25000000 0.50000000 0.00000000 1.0
Si Si18 1 0.50000000 0.34428350 0.39411150 1.0
Si Si19 1 0.50000000 0.65571650 0.60588850 1.0
Si Si20 1 0.00000000 0.34428350 0.60588850 1.0
Si Si21 1 0.00000000 0.65571650 0.39411150 1.0
Si Si22 1 0.75000000 0.00000000 0.22554400 1.0
Si Si23 1 0.75000000 0.00000000 0.77445600 1.0
Si Si24 1 0.25000000 0.00000000 0.77445600 1.0
Si Si25 1 0.25000000 0.00000000 0.22554400 1.0
Si Si26 1 0.25000000 0.00000000 0.50000000 1.0
Si Si27 1 0.75000000 0.00000000 0.50000000 1.0
Ir Ir28 1 0.75000000 0.00000000 0.00000000 1.0
Ir Ir29 1 0.25000000 0.00000000 0.00000000 1.0
Ir Ir30 1 0.00000000 0.61311750 0.86015250 1.0
Ir Ir31 1 0.00000000 0.38688250 0.13984750 1.0
Ir Ir32 1 0.50000000 0.61311750 0.13984750 1.0
Ir Ir33 1 0.50000000 0.38688250 0.86015250 1.0
Ir Ir34 1 0.25000000 0.50000000 0.50000000 1.0
Ir Ir35 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir36 1 0.50000000 0.11311750 0.36015250 1.0
Ir Ir37 1 0.50000000 0.88688250 0.63984750 1.0
Ir Ir38 1 0.00000000 0.11311750 0.63984750 1.0
Ir Ir39 1 0.00000000 0.88688250 0.36015250 1.0
|
[
[
3.7706799871556482,
1.052716756400446,
6.487641571475698
],
[
4.031736013606281,
6.484023148240552,
5.807738481070803
],
[
5.6843582799396195,
3.0263326882691635,
9.657657138221206
],
[
2.1180577208223115,
4.510407216371833,
2.637722914325296
],
[
7.107703713102065,
7.161199228672545,
5.950640293167889
],
[
0.6947122876598641,
0.3755406759684517,
6.344739759378611
],
[
5.038156220132324,
5.565098598627293,
3.1865838649157974
],
[
2.7642597806296068,
1.9716413060137026,
9.108796187630704
],
[
4.411419108334985,
5.836873439588648,
8.895910886134104
],
[
0.6624199568219908,
1.6998664650523492,
2.351803017444057
],
[
3.390996892426945,
1.6998664650523498,
3.399469166412398
],
[
7.139996043939941,
5.836873439588648,
9.943577035102443
],
[
2.5369195325784877,
3.768369952320499,
5.6238569517890795
],
[
5.265496468183442,
3.7683699523204983,
6.671523100757421
],
[
1.3642884678024767,
7.404152205676513e-17,
8.677896714138257
],
[
6.438127532959452,
7.536739904640997,
11.771546978062329
],
[
6.459887573160954,
5.674901362298008,
7.63785073209977
],
[
1.3425284276009757,
1.8618385423429888,
4.657529320446731
],
[
4.601688852976873,
3.56690535792954,
4.323334147493123
],
[
3.200727147785057,
3.9698345467114557,
7.9720459050533785
]
] |
[
[
5.4571538712099095,
0,
2.0953322979366815
],
[
2.345262129552021,
7.536739904640997,
2.0459841149557314
],
[
0,
0,
8.154063639654087
]
] |
[
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.951412
| 0
| 0
| 72
| 72
|
[
"Ir",
"Si",
"Tb"
] |
mp-1225337
|
mp-1225337
|
Dy4MnS7
|
# generated using pymatgen
data_Dy4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54788519
_cell_length_b 6.54788519
_cell_length_c 11.46126937
_cell_angle_alpha 75.84940537
_cell_angle_beta 75.84940537
_cell_angle_gamma 33.82175551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MnS7
_chemical_formula_sum 'Dy4 Mn1 S7'
_cell_volume 264.43867758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69294800 0.69294800 0.20451900 1
Dy Dy1 1 0.30615000 0.30615000 0.80192700 1
Dy Dy2 1 0.99986000 0.99986000 0.00598200 1
Dy Dy3 1 0.11402100 0.11402100 0.56652900 1
Mn Mn4 1 0.88566600 0.88566600 0.42080300 1
S S5 1 0.74426900 0.74426900 0.64004600 1
S S6 1 0.26903800 0.26903800 0.35235000 1
S S7 1 0.33828100 0.33828100 0.05123600 1
S S8 1 0.65959900 0.65959900 0.94886600 1
S S9 1 0.03347100 0.03347100 0.22668400 1
S S10 1 0.96370200 0.96370200 0.78413600 1
S S11 1 0.49299300 0.49299300 0.49692200 1
|
# generated using pymatgen
data_Dy4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52948800
_cell_length_b 3.80934800
_cell_length_c 11.46126937
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.80442795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MnS7
_chemical_formula_sum 'Dy8 Mn2 S14'
_cell_volume 528.87735528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69294800 0.00000000 0.79548100 1.0
Dy Dy1 1 0.80615000 0.50000000 0.19807300 1.0
Dy Dy2 1 0.99986000 0.00000000 0.99401800 1.0
Dy Dy3 1 0.61402100 0.50000000 0.43347100 1.0
Dy Dy4 1 0.19294800 0.50000000 0.79548100 1.0
Dy Dy5 1 0.30615000 0.00000000 0.19807300 1.0
Dy Dy6 1 0.49986000 0.50000000 0.99401800 1.0
Dy Dy7 1 0.11402100 0.00000000 0.43347100 1.0
Mn Mn8 1 0.88566600 0.00000000 0.57919700 1.0
Mn Mn9 1 0.38566600 0.50000000 0.57919700 1.0
S S10 1 0.74426900 0.00000000 0.35995400 1.0
S S11 1 0.76903800 0.50000000 0.64765000 1.0
S S12 1 0.83828100 0.50000000 0.94876400 1.0
S S13 1 0.65959900 0.00000000 0.05113400 1.0
S S14 1 0.53347100 0.50000000 0.77331600 1.0
S S15 1 0.96370200 0.00000000 0.21586400 1.0
S S16 1 0.99299300 0.50000000 0.50307800 1.0
S S17 1 0.24426900 0.50000000 0.35995400 1.0
S S18 1 0.26903800 0.00000000 0.64765000 1.0
S S19 1 0.33828100 0.00000000 0.94876400 1.0
S S20 1 0.15959900 0.50000000 0.05113400 1.0
S S21 1 0.03347100 0.00000000 0.77331600 1.0
S S22 1 0.46370200 0.50000000 0.21586400 1.0
S S23 1 0.49299300 0.00000000 0.50307800 1.0
|
[
[
5.009425941472512e-16,
3.7194911865266964,
1.3610078651080342
],
[
1.9046740006690042,
2.34821257151297,
8.570482690967602
],
[
-1.2012625270132295e-20,
0.001695897652885653,
0.06811309766870767
],
[
1.904674000669004,
4.675577715450113,
5.25741398430159
],
[
8.720062404287294e-16,
1.3849911588927712,
4.456891576527651
],
[
3.698391819400575e-17,
3.097811447642937,
6.517006401978641
],
[
1.9046740006690037,
2.7977708121835354,
3.2989440117248874
],
[
1.904674000669004,
1.9589919466211287,
0.06947963162766249
],
[
3.6569892893634315e-16,
4.123466120998639,
9.785401154951796
],
[
1.904674000669004,
5.651324543592335,
1.1044747892040012
],
[
8.440480485356557e-16,
0.4396978071745055,
8.870984393184827
],
[
1.9046740006690046,
0.0848796775269085,
5.672923701962419
]
] |
[
[
3.809348001338008,
0,
2.332552918338479e-16
],
[
-1.904674000669004,
6.056777331733221,
-1.600770366542143
],
[
0,
0,
11.46126937
]
] |
[
66,
66,
66,
66,
25,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.084523
| 0.4
| 0.013122
| 8
| 8
|
[
"Dy",
"Mn",
"S"
] |
mp-381
|
mp-381
|
SiRu
|
# generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93852400
_cell_length_b 2.93852400
_cell_length_c 2.93852400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRu
_chemical_formula_sum 'Si1 Ru1'
_cell_volume 25.37392935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93852400
_cell_length_b 2.93852400
_cell_length_c 2.93852400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRu
_chemical_formula_sum 'Si1 Ru1'
_cell_volume 25.37392935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.469262,
1.469262,
1.4692620000000003
],
[
0,
0,
0
]
] |
[
[
2.938524,
0,
1.7993270054088386e-16
],
[
-1.7993270054088386e-16,
2.938524,
1.7993270054088386e-16
],
[
0,
0,
2.938524
]
] |
[
14,
44
] |
[
1,
1,
1
] | -0.603875
| 0
| 0.009738
| 221
| 221
|
[
"Si",
"Ru"
] |
mp-1078274
|
mp-1078274
|
Ca2SnGe2
|
# generated using pymatgen
data_Ca2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45522500
_cell_length_b 7.45522500
_cell_length_c 4.48573100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnGe2
_chemical_formula_sum 'Ca4 Sn2 Ge4'
_cell_volume 249.31863266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67729900 0.17729900 0.50000000 1
Ca Ca1 1 0.32270100 0.82270100 0.50000000 1
Ca Ca2 1 0.17729900 0.32270100 0.50000000 1
Ca Ca3 1 0.82270100 0.67729900 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.11937300 0.61937300 0.00000000 1
Ge Ge7 1 0.88062700 0.38062700 0.00000000 1
Ge Ge8 1 0.61937300 0.88062700 0.00000000 1
Ge Ge9 1 0.38062700 0.11937300 0.00000000 1
|
# generated using pymatgen
data_Ca2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45522500
_cell_length_b 7.45522500
_cell_length_c 4.48573100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnGe2
_chemical_formula_sum 'Ca4 Sn2 Ge4'
_cell_volume 249.31863266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17729900 0.67729900 0.50000000 1.0
Ca Ca1 1 0.82270100 0.32270100 0.50000000 1.0
Ca Ca2 1 0.32270100 0.17729900 0.50000000 1.0
Ca Ca3 1 0.67729900 0.82270100 0.50000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.61937300 0.11937300 0.00000000 1.0
Ge Ge7 1 0.38062700 0.88062700 0.00000000 1.0
Ge Ge8 1 0.88062700 0.61937300 0.00000000 1.0
Ge Ge9 1 0.11937300 0.38062700 0.00000000 1.0
|
[
[
2.2428654999999997,
5.049416437274999,
1.3218039372750003
],
[
2.2428654999999997,
2.4058085627250003,
6.133421062725
],
[
2.2428655,
1.321803937275,
2.4058085627250003
],
[
2.2428654999999997,
6.133421062725,
5.049416437275
],
[
-2.282504358293331e-16,
3.7276124999999998,
3.7276125
],
[
0,
0,
0
],
[
-5.449387855250994e-17,
0.8899525739250002,
4.617565073925
],
[
4.485731,
6.5652724260749995,
2.8376599260750006
],
[
-2.8274431438184307e-16,
4.617565073925,
6.565272426075
],
[
4.485731,
2.837659926075,
0.8899525739250006
]
] |
[
[
4.485731,
0,
2.7467180554930283e-16
],
[
-4.565008716586663e-16,
7.455225,
4.565008716586663e-16
],
[
0,
0,
7.455225
]
] |
[
20,
20,
20,
20,
50,
50,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.548166
| 0
| 0.008886
| 127
| 127
|
[
"Ca",
"Ge",
"Sn"
] |
mp-1221269
|
mp-1221269
|
Na3GdTi2Nb2O12
|
# generated using pymatgen
data_Na3GdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46546900
_cell_length_b 5.58773897
_cell_length_c 7.79773341
_cell_angle_alpha 89.89307234
_cell_angle_beta 89.97264433
_cell_angle_gamma 89.50804549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdTi2Nb2O12
_chemical_formula_sum 'Na3 Gd1 Ti2 Nb2 O12'
_cell_volume 238.13055121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49268300 0.52543300 0.74852500 1
Na Na1 1 0.00362000 0.01823100 0.74981700 1
Na Na2 1 0.50730000 0.46664400 0.25016900 1
Gd Gd3 1 0.99217300 0.94230300 0.25018800 1
Ti Ti4 1 0.49209500 0.98342700 0.00671500 1
Ti Ti5 1 0.00500100 0.47868400 0.49435300 1
Nb Nb6 1 0.49526700 0.99240900 0.51285800 1
Nb Nb7 1 0.00438800 0.47964000 0.98712300 1
O O8 1 0.56741700 0.98508000 0.75327700 1
O O9 1 0.92200700 0.49015600 0.74701900 1
O O10 1 0.41063500 0.02575900 0.24669200 1
O O11 1 0.07353600 0.52660300 0.25299800 1
O O12 1 0.20662100 0.80200400 0.97580000 1
O O13 1 0.28849400 0.29898000 0.53592800 1
O O14 1 0.79996100 0.21373800 0.45117900 1
O O15 1 0.71954700 0.73384900 0.04965400 1
O O16 1 0.79708800 0.21105400 0.04935900 1
O O17 1 0.72333700 0.73146900 0.45090100 1
O O18 1 0.20423200 0.79939100 0.52550400 1
O O19 1 0.29459800 0.29514500 0.96194100 1
|
# generated using pymatgen
data_Na3GdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46546900
_cell_length_b 5.58773897
_cell_length_c 7.79773341
_cell_angle_alpha 89.89307234
_cell_angle_beta 89.97264433
_cell_angle_gamma 89.50804549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdTi2Nb2O12
_chemical_formula_sum 'Na3 Gd1 Ti2 Nb2 O12'
_cell_volume 238.13055115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49268300 0.52543300 0.74852500 1.0
Na Na1 1 0.00362000 0.01823100 0.74981700 1.0
Na Na2 1 0.50730000 0.46664400 0.25016900 1.0
Gd Gd3 1 0.99217300 0.94230300 0.25018800 1.0
Ti Ti4 1 0.49209500 0.98342700 0.00671500 1.0
Ti Ti5 1 0.00500100 0.47868400 0.49435300 1.0
Nb Nb6 1 0.49526700 0.99240900 0.51285800 1.0
Nb Nb7 1 0.00438800 0.47964000 0.98712300 1.0
O O8 1 0.56741700 0.98508000 0.75327700 1.0
O O9 1 0.92200700 0.49015600 0.74701900 1.0
O O10 1 0.41063500 0.02575900 0.24669200 1.0
O O11 1 0.07353600 0.52660300 0.25299800 1.0
O O12 1 0.20662100 0.80200400 0.97580000 1.0
O O13 1 0.28849400 0.29898000 0.53592800 1.0
O O14 1 0.79996100 0.21373800 0.45117900 1.0
O O15 1 0.71954700 0.73384900 0.04965400 1.0
O O16 1 0.79708800 0.21105400 0.04935900 1.0
O O17 1 0.72333700 0.73146900 0.45090100 1.0
O O18 1 0.20423200 0.79939100 0.52550400 1.0
O O19 1 0.29459800 0.29514500 0.96194100 1.0
|
[
[
2.7179494422546293,
2.9358691352214903,
5.843563285647454
],
[
0.02065957354146558,
0.10186613746038597,
5.847072632423617
],
[
2.79501796605171,
2.607384227363521,
1.9569411420915155
],
[
5.467894340630702,
5.265139977364603,
1.9633147580206465
],
[
2.736706647188687,
5.494921285955515,
0.06390111675665673
],
[
0.05029624892330315,
2.6746580080131315,
3.85983769718293
],
[
2.7544739976234265,
5.545108420323854,
4.0107712401146305
],
[
0.04699177806557286,
2.67999968029727,
7.702335159244141
],
[
3.1484559540454593,
5.504157461986562,
5.8856063547913005
],
[
5.0627138785856,
2.738758075422793,
5.832572336327274
],
[
2.245548318446222,
0.14392901293632177,
1.9249786059374436
],
[
0.4271708956865532,
2.9424065374939192,
1.9784942919095685
],
[
1.167754298738586,
4.48121604452742,
7.617930773917878
],
[
1.5910975104770446,
1.670557719154528,
4.182894266811166
],
[
4.382414993396894,
1.1942660571832582,
3.5224899071163875
],
[
3.967865598038673,
4.100398393350161,
0.39671890763021905
],
[
4.366583945830272,
1.1792691446198398,
0.3891691824077173
],
[
3.988465549764475,
4.087100087872913,
3.5255211163105296
],
[
1.1545719438803483,
4.466615846118995,
4.106609127800907
],
[
1.6242747567286935,
1.6491295672615665,
7.504806006615653
]
] |
[
[
5.465468377059053,
0,
0.002609469003641188
],
[
0.047972026576260804,
5.587523309768305,
0.010428054404810856
],
[
0,
0,
7.79773341
]
] |
[
11,
11,
11,
64,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.126161
| 2.4878
| 0.011672
| 1
| 1
|
[
"Gd",
"Na",
"Nb",
"O",
"Ti"
] |
mp-4911
|
mp-4911
|
Th(CuGe)2
|
# generated using pymatgen
data_Th(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86713180
_cell_length_b 5.86713180
_cell_length_c 5.86713180
_cell_angle_alpha 138.09287304
_cell_angle_beta 138.09287304
_cell_angle_gamma 60.76078898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuGe)2
_chemical_formula_sum 'Th1 Cu2 Ge2'
_cell_volume 89.12773496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62399200 0.62399200 0.00000000 1
Ge Ge4 1 0.37600800 0.37600800 0.00000000 1
|
# generated using pymatgen
data_Th(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19630400
_cell_length_b 4.19630400
_cell_length_c 10.12299401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuGe)2
_chemical_formula_sum 'Th2 Cu4 Ge4'
_cell_volume 178.25547031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87600800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62399200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37600800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12399200 1.0
|
[
[
0,
0,
0
],
[
0.5487146404662573,
2.9073322033761184,
1.4329206199170827
],
[
2.7954414109299095,
0.969110734458706,
1.4329206199620814
],
[
2.0867266228227974,
2.4188693816654276,
-0.4178264868997208
],
[
1.2574294285733703,
1.4575735561693968,
3.283667726778885
]
] |
[
[
3.9188047961617367,
0,
-1.5006452800154195
],
[
-0.5746487447655693,
3.8764429378348244,
-1.5006452801054166
],
[
0,
0,
5.8671318
]
] |
[
90,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.483107
| 0
| 0
| 139
| 139
|
[
"Cu",
"Ge",
"Th"
] |
mp-1206561
|
mp-1206561
|
RbScBr3
|
# generated using pymatgen
data_RbScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21478400
_cell_length_b 7.89448650
_cell_length_c 7.89448650
_cell_angle_alpha 120.00000417
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScBr3
_chemical_formula_sum 'Rb2 Sc2 Br6'
_cell_volume 335.43194847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.66666700 0.33333300 1
Rb Rb1 1 0.75000000 0.33333300 0.66666700 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1
Br Br4 1 0.75000000 0.83341000 0.16659000 1
Br Br5 1 0.25000000 0.16659000 0.83341000 1
Br Br6 1 0.75000000 0.33317900 0.16659000 1
Br Br7 1 0.25000000 0.66682100 0.83341000 1
Br Br8 1 0.75000000 0.83341000 0.66682100 1
Br Br9 1 0.25000000 0.16659000 0.33317900 1
|
# generated using pymatgen
data_RbScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89448625
_cell_length_b 7.89448625
_cell_length_c 6.21478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScBr3
_chemical_formula_sum 'Rb2 Sc2 Br6'
_cell_volume 335.43194164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.66682000 0.83341000 0.25000000 1.0
Br Br5 1 0.33318000 0.16659000 0.75000000 1.0
Br Br6 1 0.16659000 0.83341000 0.25000000 1.0
Br Br7 1 0.83341000 0.16659000 0.75000000 1.0
Br Br8 1 0.16659000 0.33318000 0.25000000 1.0
Br Br9 1 0.83341000 0.66682000 0.75000000 1.0
|
[
[
1.5536959999999997,
2.2789418571840034,
3.947243415861916
],
[
4.6610879999999995,
4.557883714368007,
3.317238298884327e-7
],
[
0,
0,
0
],
[
3.1073919999999995,
2.2765175450424594e-32,
1.9027288332480457e-16
],
[
4.6610879999999995,
1.1389467719648492,
1.97271384194531
],
[
1.5536959999999993,
5.697878799587161,
1.9745299056404355
],
[
4.6610879999999995,
1.1389467719648492,
5.92178071832681
],
[
1.5536959999999995,
5.697878799587161,
-1.9745369707410645
],
[
4.6610879999999995,
4.5589388644478825,
3.947247529043875
],
[
1.5536959999999995,
2.2778867071041278,
-0.0000037814581290104373
]
] |
[
[
6.214784,
0,
3.805457666496092e-16
],
[
-4.1863482762649723e-16,
6.836825571552011,
-3.9472427524142555
],
[
0,
0,
7.8944865
]
] |
[
37,
37,
21,
21,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.9739
| 0
| 0.013491
| 194
| 194
|
[
"Br",
"Rb",
"Sc"
] |
mp-1184181
|
mp-1184181
|
Er5Mg
|
# generated using pymatgen
data_Er5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53700276
_cell_length_b 6.53700276
_cell_length_c 6.53700285
_cell_angle_alpha 55.38685478
_cell_angle_beta 55.38685478
_cell_angle_gamma 55.38685923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Mg
_chemical_formula_sum 'Er5 Mg1'
_cell_volume 176.35763615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.16257000 0.83743000 1
Er Er1 1 0.16257000 0.83743000 0.50000000 1
Er Er2 1 0.83743000 0.50000000 0.16257000 1
Er Er3 1 0.33218100 0.33218100 0.33218100 1
Er Er4 1 0.66781900 0.66781900 0.66781900 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07601979
_cell_length_b 6.07601979
_cell_length_c 16.54803922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Mg
_chemical_formula_sum 'Er15 Mg3'
_cell_volume 529.07291999
_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
Er Er0 1 0.33333333 0.32923667 0.16666667 1.0
Er Er1 1 0.99590333 0.66666667 0.16666667 1.0
Er Er2 1 0.67076333 0.00409667 0.16666667 1.0
Er Er3 1 0.00000000 0.00000000 0.33218100 1.0
Er Er4 1 0.66666667 0.33333333 0.00115233 1.0
Er Er5 1 0.00000000 0.66257000 0.50000000 1.0
Er Er6 1 0.66257000 0.00000000 0.50000000 1.0
Er Er7 1 0.33743000 0.33743000 0.50000000 1.0
Er Er8 1 0.66666667 0.33333333 0.66551433 1.0
Er Er9 1 0.33333333 0.66666667 0.33448567 1.0
Er Er10 1 0.66666667 0.99590333 0.83333333 1.0
Er Er11 1 0.32923667 0.33333333 0.83333333 1.0
Er Er12 1 0.00409667 0.67076333 0.83333333 1.0
Er Er13 1 0.33333333 0.66666667 0.99884767 1.0
Er Er14 1 0.00000000 0.00000000 0.66781900 1.0
Mg Mg15 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg16 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.8490983398257317,
2.507286101252929,
5.13944824178222
],
[
4.822207600721135,
0.8152190029613773,
6.092273730993657
],
[
4.322102129985573,
4.199353199544481,
7.045099220205101
],
[
2.434534190851691,
1.6657456088005986,
1.89860543560701
],
[
4.894404522836602,
3.3488265937052595,
10.285942026380308
],
[
0,
0,
0
]
] |
[
[
5.379992937849079,
0,
2.823772305993658
],
[
1.9489457758392141,
5.0145722025058586,
2.8237723059936584
],
[
0,
0,
6.53700285
]
] |
[
68,
68,
68,
68,
68,
12
] |
[
1,
1,
1
] | 0.01822
| 0
| 0.040537
| 155
| 155
|
[
"Er",
"Mg"
] |
mp-1111694
|
mp-1111694
|
K3MnF6
|
# generated using pymatgen
data_K3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30450400
_cell_length_b 6.30450433
_cell_length_c 6.30450388
_cell_angle_alpha 60.00000484
_cell_angle_beta 59.99999935
_cell_angle_gamma 60.00000172
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnF6
_chemical_formula_sum 'K3 Mn1 F6'
_cell_volume 177.18942931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21913300 0.78086700 0.21913300 1
F F5 1 0.78086700 0.78086700 0.21913300 1
F F6 1 0.78086700 0.21913300 0.78086700 1
F F7 1 0.78086700 0.21913300 0.21913300 1
F F8 1 0.21913300 0.78086700 0.78086700 1
F F9 1 0.21913300 0.21913300 0.78086700 1
|
# generated using pymatgen
data_K3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91591529
_cell_length_b 8.91591529
_cell_length_c 8.91591529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnF6
_chemical_formula_sum 'K12 Mn4 F24'
_cell_volume 708.75771802
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.25000000 0.75000000 1.0
K K4 1 0.75000000 0.25000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.25000000 0.25000000 1.0
K K10 1 0.25000000 0.25000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn14 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.50000000 0.71913300 1.0
F F17 1 0.78086700 0.00000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.28086700 1.0
F F19 1 0.00000000 0.21913300 0.00000000 1.0
F F20 1 0.00000000 0.78086700 0.00000000 1.0
F F21 1 0.71913300 0.50000000 0.00000000 1.0
F F22 1 0.00000000 0.00000000 0.21913300 1.0
F F23 1 0.78086700 0.50000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.78086700 1.0
F F25 1 0.00000000 0.71913300 0.50000000 1.0
F F26 1 0.00000000 0.28086700 0.50000000 1.0
F F27 1 0.71913300 0.00000000 0.50000000 1.0
F F28 1 0.50000000 0.50000000 0.21913300 1.0
F F29 1 0.28086700 0.00000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.78086700 1.0
F F31 1 0.50000000 0.21913300 0.50000000 1.0
F F32 1 0.50000000 0.78086700 0.50000000 1.0
F F33 1 0.21913300 0.50000000 0.50000000 1.0
F F34 1 0.50000000 0.00000000 0.71913300 1.0
F F35 1 0.28086700 0.50000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.28086700 1.0
F F37 1 0.50000000 0.71913300 0.00000000 1.0
F F38 1 0.50000000 0.28086700 0.00000000 1.0
F F39 1 0.21913300 0.00000000 0.00000000 1.0
|
[
[
5.459860966825324,
3.860704502373604,
9.456757256971827
],
[
1.8199536556084415,
1.2869015007912024,
3.1522524189906087
],
[
3.6399073112168825,
2.573803001582404,
6.304504837981218
],
[
0,
0,
0
],
[
2.617577604300842,
4.0195956568732925,
8.075232155921492
],
[
5.684567004775985,
4.0195956568732925,
6.3045051239476555
],
[
4.662237018132922,
1.1280103462915145,
4.533777520040943
],
[
2.6175776043008407,
4.0195956568732925,
4.53377772122939
],
[
4.662237018132922,
1.1280103462915134,
8.075231954733045
],
[
1.5952476176577781,
1.1280103462915134,
6.304504552014778
]
] |
[
[
5.459860717840018,
0,
3.1522524944515857
],
[
1.8199539045937465,
5.147606003164805,
3.152252852607664
],
[
0,
0,
6.304504328903186
]
] |
[
19,
19,
19,
25,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.908238
| 0
| 0.0419
| 225
| 225
|
[
"F",
"K",
"Mn"
] |
mp-997094
|
mp-997094
|
SrAuO2
|
# generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13774538
_cell_length_b 6.13774538
_cell_length_c 3.67159854
_cell_angle_alpha 89.98187146
_cell_angle_beta 89.98187146
_cell_angle_gamma 108.52619295
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAuO2
_chemical_formula_sum 'Sr2 Au2 O4'
_cell_volume 131.14839021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.29285600 0.70714400 0.50000000 1
O O5 1 0.70714400 0.29285600 0.50000000 1
O O6 1 0.75191900 0.75191900 0.22327900 1
O O7 1 0.24808100 0.24808100 0.77672100 1
|
# generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16967400
_cell_length_b 9.96410800
_cell_length_c 3.67159854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03103861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAuO2
_chemical_formula_sum 'Sr4 Au4 O8'
_cell_volume 262.29678032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.00000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.00000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.00000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.00000000 1.0
Au Au4 1 0.00000000 0.00000000 0.50000000 1.0
Au Au5 1 0.50000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.20714400 0.50000000 1.0
O O9 1 0.50000000 0.79285600 0.50000000 1.0
O O10 1 0.24808100 0.00000000 0.22327900 1.0
O O11 1 0.75191900 0.00000000 0.77672100 1.0
O O12 1 0.00000000 0.70714400 0.50000000 1.0
O O13 1 0.00000000 0.29285600 0.50000000 1.0
O O14 1 0.74808100 0.50000000 0.22327900 1.0
O O15 1 0.25191900 0.50000000 0.77672100 1.0
|
[
[
3.6741574028471713,
5.819677640684636,
1.1198385164993498
],
[
3.6728778795320336,
2.909838820342318,
-0.9739362348930727
],
[
1.835799178108448,
0,
0.0005808518572524242
],
[
1.8370787014235856,
2.9098388203423178,
2.0943556032496753
],
[
1.8365486102684039,
1.7043275151403399,
3.769724107034251
],
[
1.8376087925787674,
4.115350125544296,
0.41898709946509893
],
[
0.8217150051609424,
4.3759261919059504,
3.148957418628149
],
[
2.852442397686229,
1.4437514487786849,
1.039753787871201
]
] |
[
[
3.671598356216896,
0,
0.0011617037145048483
],
[
0.002559046630275527,
5.819677640684636,
-1.950195877215155
],
[
0,
0,
6.13774538
]
] |
[
38,
38,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.864414
| 1.6597
| 0.031812
| 12
| 12
|
[
"Sr",
"Au",
"O"
] |
mp-1205744
|
mp-1205744
|
Y2MgGa2
|
# generated using pymatgen
data_Y2MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44941400
_cell_length_b 7.44941400
_cell_length_c 4.24881800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgGa2
_chemical_formula_sum 'Y4 Mg2 Ga4'
_cell_volume 235.78292437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67449100 0.17449100 0.50000000 1
Y Y1 1 0.32550900 0.82550900 0.50000000 1
Y Y2 1 0.17449100 0.32550900 0.50000000 1
Y Y3 1 0.82550900 0.67449100 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Ga Ga6 1 0.12354500 0.62354500 0.00000000 1
Ga Ga7 1 0.87645500 0.37645500 0.00000000 1
Ga Ga8 1 0.62354500 0.87645500 0.00000000 1
Ga Ga9 1 0.37645500 0.12354500 0.00000000 1
|
# generated using pymatgen
data_Y2MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44941400
_cell_length_b 7.44941400
_cell_length_c 4.24881800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgGa2
_chemical_formula_sum 'Y4 Mg2 Ga4'
_cell_volume 235.78292437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17449100 0.67449100 0.50000000 1.0
Y Y1 1 0.82550900 0.32550900 0.50000000 1.0
Y Y2 1 0.32550900 0.17449100 0.50000000 1.0
Y Y3 1 0.67449100 0.82550900 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga6 1 0.62354500 0.12354500 0.00000000 1.0
Ga Ga7 1 0.37645500 0.87645500 0.00000000 1.0
Ga Ga8 1 0.87645500 0.62354500 0.00000000 1.0
Ga Ga9 1 0.12354500 0.37645500 0.00000000 1.0
|
[
[
2.1244089999999995,
5.024562698274001,
1.2998556982740006
],
[
2.124409,
2.4248513017260005,
6.149558301726001
],
[
2.1244090000000004,
1.2998556982740002,
2.4248513017260005
],
[
2.124409,
6.149558301726001,
5.024562698274001
],
[
0,
0,
0
],
[
4.248818,
3.724707,
3.7247070000000004
],
[
-5.635444026787389e-17,
0.9203378526300001,
4.64504485263
],
[
4.248818,
6.52907614737,
2.804369147370001
],
[
4.248818,
4.64504485263,
6.5290761473700005
],
[
4.248818,
2.80436914737,
0.9203378526300006
]
] |
[
[
4.248818,
0,
2.6016506819298294e-16
],
[
-4.561450505311741e-16,
7.449414,
4.561450505311741e-16
],
[
0,
0,
7.449414
]
] |
[
39,
39,
39,
39,
12,
12,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.571802
| 0
| 0.004433
| 127
| 127
|
[
"Ga",
"Mg",
"Y"
] |
mp-989533
|
mp-989533
|
NaTl2InF6
|
# generated using pymatgen
data_NaTl2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24639604
_cell_length_b 6.24639604
_cell_length_c 6.24639604
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2InF6
_chemical_formula_sum 'Na1 Tl2 In1 F6'
_cell_volume 172.33502511
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23914100 0.76085900 0.76085900 1
F F5 1 0.23914100 0.76085900 0.23914100 1
F F6 1 0.76085900 0.23914100 0.76085900 1
F F7 1 0.76085900 0.76085900 0.23914100 1
F F8 1 0.23914100 0.23914100 0.76085900 1
F F9 1 0.76085900 0.23914100 0.23914100 1
|
# generated using pymatgen
data_NaTl2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83373800
_cell_length_b 8.83373800
_cell_length_c 8.83373800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2InF6
_chemical_formula_sum 'Na4 Tl8 In4 F24'
_cell_volume 689.34009943
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.76085900 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.73914100 1.0
F F18 1 0.00000000 0.50000000 0.26085900 1.0
F F19 1 0.76085900 0.00000000 0.00000000 1.0
F F20 1 0.73914100 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.23914100 0.00000000 1.0
F F22 1 0.00000000 0.26085900 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.23914100 1.0
F F24 1 0.00000000 0.00000000 0.76085900 1.0
F F25 1 0.76085900 0.50000000 0.50000000 1.0
F F26 1 0.73914100 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.73914100 0.50000000 1.0
F F28 1 0.50000000 0.76085900 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.23914100 1.0
F F30 1 0.50000000 0.50000000 0.76085900 1.0
F F31 1 0.26085900 0.00000000 0.50000000 1.0
F F32 1 0.23914100 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.23914100 0.50000000 1.0
F F34 1 0.50000000 0.26085900 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.73914100 1.0
F F36 1 0.50000000 0.00000000 0.26085900 1.0
F F37 1 0.26085900 0.50000000 0.00000000 1.0
F F38 1 0.23914100 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.73914100 0.00000000 1.0
|
[
[
3.606358435159013,
2.5500805048902446,
6.246396040000001
],
[
5.409537652738518,
3.8251207573353656,
9.36959406
],
[
1.803179217579506,
1.2750402524451234,
3.1231980200000016
],
[
0,
0,
0
],
[
4.547109490196156,
1.219657604039916,
7.87582466459836
],
[
2.6656073801218665,
3.880503405740571,
7.875824664598359
],
[
4.547109490196156,
1.2196576040399167,
4.616967415401641
],
[
5.487860545233301,
3.8805034057405723,
6.2463960400000005
],
[
1.7248563250847229,
1.219657604039916,
6.2463960400000005
],
[
2.665607380121867,
3.8805034057405723,
4.61696741540164
]
] |
[
[
5.409537652738518,
0,
3.1231980200000007
],
[
1.8031792175795045,
5.100161009780487,
3.1231980200000002
],
[
0,
0,
6.246396039999999
]
] |
[
11,
81,
81,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.587636
| 4.4559
| 0
| 225
| 225
|
[
"Na",
"Tl",
"In",
"F"
] |
mp-978093
|
mp-978093
|
Ho2S3
|
# generated using pymatgen
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31652371
_cell_length_b 7.31652371
_cell_length_c 7.31652421
_cell_angle_alpha 56.00861258
_cell_angle_beta 56.00861258
_cell_angle_gamma 56.00860645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2S3
_chemical_formula_sum 'Ho4 S6'
_cell_volume 251.34061982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85018700 0.85018700 0.85018700 1
Ho Ho1 1 0.64981300 0.64981300 0.64981300 1
Ho Ho2 1 0.35018700 0.35018700 0.35018700 1
Ho Ho3 1 0.14981300 0.14981300 0.14981300 1
S S4 1 0.55139200 0.94860800 0.25000000 1
S S5 1 0.25000000 0.55139200 0.94860800 1
S S6 1 0.94860800 0.25000000 0.55139200 1
S S7 1 0.05139200 0.75000000 0.44860800 1
S S8 1 0.75000000 0.44860800 0.05139200 1
S S9 1 0.44860800 0.05139200 0.75000000 1
|
# generated using pymatgen
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87077046
_cell_length_b 6.87077046
_cell_length_c 18.44346031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2S3
_chemical_formula_sum 'Ho12 S18'
_cell_volume 754.02182571
_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
Ho Ho0 1 0.00000000 0.00000000 0.35018700 1.0
Ho Ho1 1 0.66666667 0.33333333 0.48314633 1.0
Ho Ho2 1 0.66666667 0.33333333 0.18352033 1.0
Ho Ho3 1 0.33333333 0.66666667 0.31647967 1.0
Ho Ho4 1 0.66666667 0.33333333 0.68352033 1.0
Ho Ho5 1 0.33333333 0.66666667 0.81647967 1.0
Ho Ho6 1 0.33333333 0.66666667 0.51685367 1.0
Ho Ho7 1 0.00000000 0.00000000 0.64981300 1.0
Ho Ho8 1 0.33333333 0.66666667 0.01685367 1.0
Ho Ho9 1 0.00000000 0.00000000 0.14981300 1.0
Ho Ho10 1 0.00000000 0.00000000 0.85018700 1.0
Ho Ho11 1 0.66666667 0.33333333 0.98314633 1.0
S S12 1 0.63472533 0.66666667 0.41666667 1.0
S S13 1 0.33333333 0.96805867 0.41666667 1.0
S S14 1 0.03194133 0.36527467 0.41666667 1.0
S S15 1 0.30139200 0.30139200 0.25000000 1.0
S S16 1 0.00000000 0.69860800 0.25000000 1.0
S S17 1 0.69860800 0.00000000 0.25000000 1.0
S S18 1 0.30139200 0.00000000 0.75000000 1.0
S S19 1 0.00000000 0.30139200 0.75000000 1.0
S S20 1 0.69860800 0.69860800 0.75000000 1.0
S S21 1 0.96805867 0.63472533 0.58333333 1.0
S S22 1 0.66666667 0.03194133 0.58333333 1.0
S S23 1 0.36527467 0.33333333 0.58333333 1.0
S S24 1 0.96805867 0.33333333 0.08333333 1.0
S S25 1 0.66666667 0.63472533 0.08333333 1.0
S S26 1 0.36527467 0.03194133 0.08333333 1.0
S S27 1 0.63472533 0.96805867 0.91666667 1.0
S S28 1 0.33333333 0.36527467 0.91666667 1.0
S S29 1 0.03194133 0.66666667 0.91666667 1.0
|
[
[
7.0069068788087945,
4.814479077312448,
8.773887308937852
],
[
5.35550317711207,
3.679791731308093,
4.562638491907292
],
[
2.886103526835173,
1.9830554744389342,
9.206061515322805
],
[
1.2346998251384482,
0.8483681284345794,
4.994812698292242
],
[
6.95398265406566,
3.1224486464712644,
6.668262900422571
],
[
3.888732345965211,
1.415711801436757,
4.414492085746909
],
[
3.5800967318768024,
5.371822162149277,
5.695945816483185
],
[
4.661509972070441,
0.2910250435977512,
8.072754190746911
],
[
4.3528743579820315,
4.247135404310271,
9.354207921483185
],
[
1.2876240498815807,
2.5403985592757623,
7.100437106807524
]
] |
[
[
6.066287990319584,
0,
3.2260878986150487
],
[
2.175318713627659,
5.662847205747028,
3.2260878986150487
],
[
0,
0,
7.31652421
]
] |
[
67,
67,
67,
67,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.358186
| 2.6342
| 0.012161
| 167
| 167
|
[
"Ho",
"S"
] |
mp-1246349
|
mp-1246349
|
MgVCr3S8
|
# generated using pymatgen
data_MgVCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97259708
_cell_length_b 6.97406488
_cell_length_c 6.97187018
_cell_angle_alpha 61.20805352
_cell_angle_beta 61.19869517
_cell_angle_gamma 61.20829816
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVCr3S8
_chemical_formula_sum 'Mg1 V1 Cr3 S8'
_cell_volume 246.22358351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12100300 0.12086800 0.12103100 1
V V1 1 0.52110600 0.52110400 0.52092500 1
Cr Cr2 1 0.50390600 0.50388800 0.98474200 1
Cr Cr3 1 0.98472500 0.50384600 0.50393500 1
Cr Cr4 1 0.50387300 0.98469200 0.50394200 1
S S5 1 0.74169600 0.74165900 0.74177600 1
S S6 1 0.26621100 0.26633500 0.70435400 1
S S7 1 0.26619600 0.70439700 0.26630200 1
S S8 1 0.70437100 0.26629200 0.26622600 1
S S9 1 0.74511500 0.26029100 0.74513800 1
S S10 1 0.26025500 0.74515600 0.74521700 1
S S11 1 0.26127100 0.26126400 0.26126100 1
S S12 1 0.74528700 0.74520200 0.26013300 1
|
# generated using pymatgen
data_MgVCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09923633
_cell_length_b 7.09923633
_cell_length_c 16.92270857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVCr3S8
_chemical_formula_sum 'Mg3 V3 Cr9 S24'
_cell_volume 738.62461182
_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
Mg Mg0 1 0.66666667 0.33333333 0.21230233 1.0
Mg Mg1 1 0.33333333 0.66666667 0.54563567 1.0
Mg Mg2 1 0.00000000 0.00000000 0.87896900 1.0
V V3 1 0.66666667 0.33333333 0.81222467 1.0
V V4 1 0.33333333 0.66666667 0.14555800 1.0
V V5 1 0.00000000 0.00000000 0.47889133 1.0
Cr Cr6 1 0.82691650 0.65383300 0.66909100 1.0
Cr Cr7 1 0.82691650 0.17308350 0.66909100 1.0
Cr Cr8 1 0.34616700 0.17308350 0.66909100 1.0
Cr Cr9 1 0.49358317 0.98716633 0.00242433 1.0
Cr Cr10 1 0.49358317 0.50641683 0.00242433 1.0
Cr Cr11 1 0.01283367 0.50641683 0.00242433 1.0
Cr Cr12 1 0.16024983 0.32049967 0.33575767 1.0
Cr Cr13 1 0.16024983 0.83975017 0.33575767 1.0
Cr Cr14 1 0.67950033 0.83975017 0.33575767 1.0
S S15 1 0.66666667 0.33333333 0.59155933 1.0
S S16 1 0.81266183 0.62532367 0.92096967 1.0
S S17 1 0.37467633 0.18733817 0.92096967 1.0
S S18 1 0.81266183 0.18733817 0.92096967 1.0
S S19 1 0.98979100 0.49489550 0.74975500 1.0
S S20 1 0.50510450 0.49489550 0.74975500 1.0
S S21 1 0.66666667 0.33333333 0.07200433 1.0
S S22 1 0.50510450 0.01020900 0.74975500 1.0
S S23 1 0.33333333 0.66666667 0.92489267 1.0
S S24 1 0.47932850 0.95865700 0.25430300 1.0
S S25 1 0.04134300 0.52067150 0.25430300 1.0
S S26 1 0.47932850 0.52067150 0.25430300 1.0
S S27 1 0.65645767 0.82822883 0.08308833 1.0
S S28 1 0.17177117 0.82822883 0.08308833 1.0
S S29 1 0.33333333 0.66666667 0.40533767 1.0
S S30 1 0.17177117 0.34354233 0.08308833 1.0
S S31 1 0.00000000 0.00000000 0.25822600 1.0
S S32 1 0.14599517 0.29199033 0.58763633 1.0
S S33 1 0.70800967 0.85400483 0.58763633 1.0
S S34 1 0.14599517 0.85400483 0.58763633 1.0
S S35 1 0.32312433 0.16156217 0.41642167 1.0
S S36 1 0.83843783 0.16156217 0.41642167 1.0
S S37 1 0.00000000 0.00000000 0.73867100 1.0
S S38 1 0.83843783 0.67687567 0.41642167 1.0
|
[
[
0.979990841598071,
0.6991990569350599,
1.6556980467369082
],
[
4.218541188323995,
3.011138763197618,
7.133381670649374
],
[
7.01826317296581,
2.9117509481906922,
8.51299031805002
],
[
5.036182433919641,
5.6900968681799355,
8.512893490081716
],
[
4.080524752048731,
2.9115602622665504,
10.251576157948147
],
[
6.00635971434093,
4.2857874906614395,
10.153917433354533
],
[
4.832679014950696,
1.5382633500470173,
5.116550346992635
],
[
2.156165300792968,
1.538176674626953,
6.700653178523924
],
[
3.026580227048615,
4.070110153735073,
5.116499880481517
],
[
6.033696741279835,
4.305543708074735,
6.819596562493345
],
[
5.070513017943943,
1.5038474299202007,
8.573090140722202
],
[
2.115576439576989,
1.5097182450392144,
3.5767488048648417
],
[
3.0706733435391556,
4.306537586224804,
8.57339349212335
]
] |
[
[
6.109968454512694,
0,
3.357865287892441
],
[
1.9875147688895747,
5.77836133761196,
3.3581892941675697
],
[
0,
0,
6.974064879999999
]
] |
[
12,
23,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.11872
| 0.4807
| 0.021296
| 160
| 160
|
[
"Cr",
"Mg",
"S",
"V"
] |
mp-20246
|
mp-20246
|
Mn4Ge6Ir7
|
# generated using pymatgen
data_Mn4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99477460
_cell_length_b 6.99477460
_cell_length_c 6.99477460
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Ge6Ir7
_chemical_formula_sum 'Mn4 Ge6 Ir7'
_cell_volume 263.45065508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Ge Ge4 1 0.30609200 0.00000000 0.30609200 1
Ge Ge5 1 0.69390800 0.00000000 0.69390800 1
Ge Ge6 1 0.00000000 0.69390800 0.69390800 1
Ge Ge7 1 0.00000000 0.30609200 0.30609200 1
Ge Ge8 1 0.69390800 0.69390800 0.00000000 1
Ge Ge9 1 0.30609200 0.30609200 0.00000000 1
Ir Ir10 1 0.25000000 0.75000000 0.50000000 1
Ir Ir11 1 0.75000000 0.50000000 0.25000000 1
Ir Ir12 1 0.50000000 0.75000000 0.25000000 1
Ir Ir13 1 0.50000000 0.25000000 0.75000000 1
Ir Ir14 1 0.75000000 0.25000000 0.50000000 1
Ir Ir15 1 0.00000000 0.00000000 0.00000000 1
Ir Ir16 1 0.25000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_Mn4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07687000
_cell_length_b 8.07687000
_cell_length_c 8.07687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Ge6Ir7
_chemical_formula_sum 'Mn8 Ge12 Ir14'
_cell_volume 526.90130955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.75000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.30609200 0.00000000 0.00000000 1.0
Ge Ge9 1 0.69390800 0.00000000 0.00000000 1.0
Ge Ge10 1 0.00000000 0.69390800 0.00000000 1.0
Ge Ge11 1 0.00000000 0.30609200 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.30609200 1.0
Ge Ge13 1 0.00000000 0.00000000 0.69390800 1.0
Ge Ge14 1 0.80609200 0.50000000 0.50000000 1.0
Ge Ge15 1 0.19390800 0.50000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.19390800 0.50000000 1.0
Ge Ge17 1 0.50000000 0.80609200 0.50000000 1.0
Ge Ge18 1 0.50000000 0.50000000 0.80609200 1.0
Ge Ge19 1 0.50000000 0.50000000 0.19390800 1.0
Ir Ir20 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir21 1 0.25000000 0.00000000 0.50000000 1.0
Ir Ir22 1 0.00000000 0.25000000 0.50000000 1.0
Ir Ir23 1 0.50000000 0.25000000 0.00000000 1.0
Ir Ir24 1 0.50000000 0.00000000 0.75000000 1.0
Ir Ir25 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir26 1 0.25000000 0.50000000 0.00000000 1.0
Ir Ir27 1 0.50000000 0.00000000 0.25000000 1.0
Ir Ir28 1 0.75000000 0.50000000 0.00000000 1.0
Ir Ir29 1 0.50000000 0.75000000 0.00000000 1.0
Ir Ir30 1 0.00000000 0.75000000 0.50000000 1.0
Ir Ir31 1 0.00000000 0.50000000 0.25000000 1.0
Ir Ir32 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir33 1 0.75000000 0.00000000 0.50000000 1.0
|
[
[
0,
5.711209545101841,
3.4973872999999993
],
[
1.6486841844969418,
2.8556047725509206,
1.1657957664082277
],
[
3.2973683689938835,
5.711209545101841,
-1.1657957671835444
],
[
4.9460525534908255,
2.85560477255092,
3.497387299224683
],
[
2.2880702901918073,
3.963053993022529,
3.7589545642168
],
[
1.0092980788020758,
1.7481555520793135,
5.567411568599653
],
[
2.018596157604152,
2.0519154382435794e-16,
1.4273630309257082
],
[
4.5761405803836155,
8.743690521392199e-17,
3.2358200347072015
],
[
-2.2880702901918073,
3.963053993022528,
3.235820035783198
],
[
5.585438659185692,
1.7481555520793124,
-0.9042285029667435
],
[
2.4730262767454128,
1.4278023862754603,
3.4973872996123414
],
[
4.121710461242355,
1.42780238627546,
1.1657957660205687
],
[
3.297368368993884,
2.85560477255092,
-1.1657957671835448
],
[
-6.661338147750939e-16,
2.8556047725509206,
3.4973872999999998
],
[
0.8243420922484709,
4.283407158826381,
-1.1657957667958871
],
[
0,
0,
0
],
[
-0.8243420922484715,
4.283407158826381,
1.1657957667958854
]
] |
[
[
6.594736737987767,
0,
-2.3315915343670888
],
[
-3.2973683689938835,
5.711209545101841,
-2.331591532816456
],
[
0,
0,
6.9947745999999995
]
] |
[
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.224664
| 0
| 0.054317
| 229
| 229
|
[
"Ge",
"Ir",
"Mn"
] |
mp-1173992
|
mp-1173992
|
Li5Mn(CoO4)2
|
# generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87003652
_cell_length_b 5.87003652
_cell_length_c 4.96924785
_cell_angle_alpha 74.23056126
_cell_angle_beta 74.23056126
_cell_angle_gamma 60.44677307
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn(CoO4)2
_chemical_formula_sum 'Li5 Mn1 Co2 O8'
_cell_volume 141.39092918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25075000 0.25075000 0.49594400 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.74925000 0.74925000 0.50405600 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Li Li4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.26000300 0.73999700 0.50000000 1
Co Co7 1 0.73999700 0.26000300 0.50000000 1
O O8 1 0.88433600 0.88433600 0.75870600 1
O O9 1 0.12117200 0.65850700 0.24977000 1
O O10 1 0.38233600 0.38233600 0.72314500 1
O O11 1 0.65850700 0.12117200 0.24977000 1
O O12 1 0.61766400 0.61766400 0.27685500 1
O O13 1 0.87882800 0.34149300 0.75023000 1
O O14 1 0.11566400 0.11566400 0.24129400 1
O O15 1 0.34149300 0.87882800 0.75023000 1
|
# generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14423800
_cell_length_b 5.90963200
_cell_length_c 4.96924785
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33182896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn(CoO4)2
_chemical_formula_sum 'Li10 Mn2 Co4 O16'
_cell_volume 282.78185862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25075000 0.00000000 0.50405600 1.0
Li Li1 1 0.25000000 0.75000000 0.00000000 1.0
Li Li2 1 0.74925000 0.00000000 0.49594400 1.0
Li Li3 1 0.25000000 0.25000000 0.00000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.75075000 0.50000000 0.50405600 1.0
Li Li6 1 0.75000000 0.25000000 0.00000000 1.0
Li Li7 1 0.24925000 0.50000000 0.49594400 1.0
Li Li8 1 0.75000000 0.75000000 0.00000000 1.0
Li Li9 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn10 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Co Co12 1 0.50000000 0.23999700 0.50000000 1.0
Co Co13 1 0.50000000 0.76000300 0.50000000 1.0
Co Co14 1 0.00000000 0.73999700 0.50000000 1.0
Co Co15 1 0.00000000 0.26000300 0.50000000 1.0
O O16 1 0.88433600 0.00000000 0.24129400 1.0
O O17 1 0.38983950 0.26866750 0.75023000 1.0
O O18 1 0.38233600 0.00000000 0.27685500 1.0
O O19 1 0.38983950 0.73133250 0.75023000 1.0
O O20 1 0.61766400 0.00000000 0.72314500 1.0
O O21 1 0.61016050 0.73133250 0.24977000 1.0
O O22 1 0.11566400 0.00000000 0.75870600 1.0
O O23 1 0.61016050 0.26866750 0.24977000 1.0
O O24 1 0.38433600 0.50000000 0.24129400 1.0
O O25 1 0.88983950 0.76866750 0.75023000 1.0
O O26 1 0.88233600 0.50000000 0.27685500 1.0
O O27 1 0.88983950 0.23133250 0.75023000 1.0
O O28 1 0.11766400 0.50000000 0.72314500 1.0
O O29 1 0.11016050 0.23133250 0.24977000 1.0
O O30 1 0.61566400 0.50000000 0.75870600 1.0
O O31 1 0.11016050 0.76866750 0.24977000 1.0
|
[
[
3.039918345979178,
3.773791319655397,
7.248136566471778
],
[
4.782220713211036,
0,
4.285495673681903
],
[
2.582357491904366,
1.2629671984031912,
2.8676666039547802
],
[
5.20224827554729,
2.518379259029294,
2.7981220320542297
],
[
5.20224827554729,
2.518379259029294,
5.73314029205423
],
[
0,
0,
0
],
[
2.6095272091857438,
1.309572324970787,
5.771832008952712
],
[
3.0127486286977994,
3.727186193087801,
4.3439711614738465
],
[
1.2510853007136635,
0.5825716372327284,
1.3396947353850743
],
[
3.874638390362104,
1.7200177766073816,
7.1606421321887765
],
[
1.8428535240817603,
3.1110244132981397,
5.787912592578833
],
[
4.3260294107780055,
4.426444414908393,
5.5622063007407645
],
[
3.7794223138017817,
1.9257341047604484,
4.3278905778477235
],
[
1.7476374475214391,
3.3167407414512065,
2.9551610382377804
],
[
4.371190537169879,
4.454186880825859,
8.776108435041483
],
[
1.2962464271055376,
0.610314103150195,
4.5535968696857925
]
] |
[
[
4.782220713211036,
0,
1.3504774136819029
],
[
0.8400551246725076,
5.036758518058588,
2.8952892367446537
],
[
0,
0,
5.87003652
]
] |
[
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.846111
| 0
| 0.077375
| 12
| 12
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1223800
|
mp-1223800
|
K2NbO3F
|
# generated using pymatgen
data_K2NbO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52546623
_cell_length_b 7.52546623
_cell_length_c 7.52546623
_cell_angle_alpha 149.06540471
_cell_angle_beta 149.06540471
_cell_angle_gamma 44.31504265
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbO3F
_chemical_formula_sum 'K2 Nb1 O3 F1'
_cell_volume 112.29225043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65051200 0.65051200 0.00000000 1
K K1 1 0.34448300 0.34448300 0.00000000 1
Nb Nb2 1 0.98740400 0.98740400 0.00000000 1
O O3 1 0.50393900 0.00393900 0.50000000 1
O O4 1 0.00393900 0.50393900 0.50000000 1
O O5 1 0.85518900 0.85518900 0.00000000 1
F F6 1 0.15453400 0.15453400 0.00000000 1
|
# generated using pymatgen
data_K2NbO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01390800
_cell_length_b 4.01390800
_cell_length_c 13.93942800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbO3F
_chemical_formula_sum 'K4 Nb2 O6 F2'
_cell_volume 224.58450101
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15051200 1.0
K K1 1 0.00000000 0.00000000 0.34448300 1.0
K K2 1 0.00000000 0.00000000 0.65051200 1.0
K K3 1 0.50000000 0.50000000 0.84448300 1.0
Nb Nb4 1 0.50000000 0.50000000 0.48740400 1.0
Nb Nb5 1 0.00000000 0.00000000 0.98740400 1.0
O O6 1 0.50000000 0.00000000 0.00393900 1.0
O O7 1 0.00000000 0.50000000 0.00393900 1.0
O O8 1 0.50000000 0.50000000 0.35518900 1.0
O O9 1 0.00000000 0.50000000 0.50393900 1.0
O O10 1 0.50000000 0.00000000 0.50393900 1.0
O O11 1 0.00000000 0.00000000 0.85518900 1.0
F F12 1 0.00000000 0.00000000 0.15453400 1.0
F F13 1 0.50000000 0.50000000 0.65453400 1.0
|
[
[
2.3238422089626454,
2.5091411302544553,
0.8726486592365018
],
[
1.2306062542583056,
1.3287325429407075,
4.447278161492576
],
[
3.5273309216410325,
3.8085938285193364,
5.2219269527417165
],
[
1.9483391985391147,
0.015193427503370186,
-0.4843786852050254
],
[
-0.13403241649123493,
1.9437828541814752,
-0.4843786851341901
],
[
3.055015579790312,
3.298616926422844,
3.515030292756344
],
[
0.5520461296945074,
0.5960652769245487,
1.995035120479367
]
] |
[
[
3.868535597372447,
0,
-1.0704624105897944
],
[
-0.2962076326882519,
3.85717885335621,
-1.0704624104481233
],
[
0,
0,
7.52546623
]
] |
[
19,
19,
41,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.88424
| 1.5707
| 0.003312
| 107
| 107
|
[
"F",
"K",
"Nb",
"O"
] |
mp-558110
|
mp-558110
|
TiS2
|
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83278873
_cell_length_b 8.83278873
_cell_length_c 8.83278859
_cell_angle_alpha 22.25678380
_cell_angle_beta 22.25678380
_cell_angle_gamma 22.25678781
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 86.69080948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.38851000 0.38851000 0.38851000 1
S S2 1 0.61149000 0.61149000 0.61149000 1
|
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40960168
_cell_length_b 3.40960168
_cell_length_c 25.83190381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti3 S6'
_cell_volume 260.07244485
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti2 1 0.33333333 0.66666667 0.66666667 1.0
S S3 1 0.33333333 0.66666667 0.05517667 1.0
S S4 1 0.33333333 0.66666667 0.27815667 1.0
S S5 1 0.00000000 0.00000000 0.38851000 1.0
S S6 1 0.00000000 0.00000000 0.61149000 1.0
S S7 1 0.66666667 0.33333333 0.72184333 1.0
S S8 1 0.66666667 0.33333333 0.94482333 1.0
|
[
[
0,
0,
0
],
[
1.9244887816544411,
1.1397708348275983,
7.882039119207007
],
[
3.029022792447747,
1.7939267143412734,
2.26691128003782
]
] |
[
[
3.3454911459221757,
0,
0.6580809046224144
],
[
1.6080204281800123,
2.9336975491688713,
0.6580809046224144
],
[
0,
0,
8.83278859
]
] |
[
22,
16,
16
] |
[
1,
1,
1
] | -1.598624
| 0.0193
| 0.009522
| 166
| 166
|
[
"S",
"Ti"
] |
mp-14589
|
mp-14589
|
Hf2Si4Ni3
|
# generated using pymatgen
data_Hf2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31115473
_cell_length_b 7.31115473
_cell_length_c 6.87986500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.46501165
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si4Ni3
_chemical_formula_sum 'Hf4 Si8 Ni6'
_cell_volume 243.84621352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.60390000 0.39610000 0.09764700 1
Hf Hf1 1 0.39610000 0.60390000 0.90235300 1
Hf Hf2 1 0.89610000 0.10390000 0.59764700 1
Hf Hf3 1 0.10390000 0.89610000 0.40235300 1
Si Si4 1 0.68123300 0.31876700 0.47721800 1
Si Si5 1 0.31876700 0.68123300 0.52278200 1
Si Si6 1 0.81876700 0.18123300 0.97721800 1
Si Si7 1 0.18123300 0.81876700 0.02278200 1
Si Si8 1 0.18855400 0.31144600 0.25000000 1
Si Si9 1 0.31144600 0.18855400 0.75000000 1
Si Si10 1 0.68855400 0.81144600 0.25000000 1
Si Si11 1 0.81144600 0.68855400 0.75000000 1
Ni Ni12 1 0.52083800 0.97916200 0.25000000 1
Ni Ni13 1 0.97916200 0.52083800 0.75000000 1
Ni Ni14 1 0.50000000 0.50000000 0.50000000 1
Ni Ni15 1 0.00000000 0.00000000 0.00000000 1
Ni Ni16 1 0.47916200 0.02083800 0.75000000 1
Ni Ni17 1 0.02083800 0.47916200 0.25000000 1
|
# generated using pymatgen
data_Hf2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18472800
_cell_length_b 13.67225400
_cell_length_c 6.87986500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si4Ni3
_chemical_formula_sum 'Hf8 Si16 Ni12'
_cell_volume 487.69242718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.89610000 0.09764700 1.0
Hf Hf1 1 0.00000000 0.60390000 0.90235300 1.0
Hf Hf2 1 0.50000000 0.60390000 0.59764700 1.0
Hf Hf3 1 0.00000000 0.89610000 0.40235300 1.0
Hf Hf4 1 0.00000000 0.39610000 0.09764700 1.0
Hf Hf5 1 0.50000000 0.10390000 0.90235300 1.0
Hf Hf6 1 0.00000000 0.10390000 0.59764700 1.0
Hf Hf7 1 0.50000000 0.39610000 0.40235300 1.0
Si Si8 1 0.50000000 0.81876700 0.47721800 1.0
Si Si9 1 0.00000000 0.68123300 0.52278200 1.0
Si Si10 1 0.50000000 0.68123300 0.97721800 1.0
Si Si11 1 0.00000000 0.81876700 0.02278200 1.0
Si Si12 1 0.75000000 0.56144600 0.25000000 1.0
Si Si13 1 0.25000000 0.93855400 0.75000000 1.0
Si Si14 1 0.25000000 0.56144600 0.25000000 1.0
Si Si15 1 0.75000000 0.93855400 0.75000000 1.0
Si Si16 1 0.00000000 0.31876700 0.47721800 1.0
Si Si17 1 0.50000000 0.18123300 0.52278200 1.0
Si Si18 1 0.00000000 0.18123300 0.97721800 1.0
Si Si19 1 0.50000000 0.31876700 0.02278200 1.0
Si Si20 1 0.25000000 0.06144600 0.25000000 1.0
Si Si21 1 0.75000000 0.43855400 0.75000000 1.0
Si Si22 1 0.75000000 0.06144600 0.25000000 1.0
Si Si23 1 0.25000000 0.43855400 0.75000000 1.0
Ni Ni24 1 0.25000000 0.72916200 0.25000000 1.0
Ni Ni25 1 0.75000000 0.77083800 0.75000000 1.0
Ni Ni26 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni27 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni28 1 0.25000000 0.77083800 0.75000000 1.0
Ni Ni29 1 0.75000000 0.72916200 0.25000000 1.0
Ni Ni30 1 0.75000000 0.22916200 0.25000000 1.0
Ni Ni31 1 0.25000000 0.27083800 0.75000000 1.0
Ni Ni32 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni33 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni34 1 0.75000000 0.27083800 0.75000000 1.0
Ni Ni35 1 0.25000000 0.22916200 0.25000000 1.0
|
[
[
2.927623026396457,
0.6717981776549998,
0.40905848781912696
],
[
1.9202375902560647,
6.208066822344999,
5.063713289581316
],
[
4.3441678985823255,
4.111730677654999,
4.1445218132815365
],
[
0.5036927180701976,
2.7681343223449995,
1.328249964118907
],
[
3.302522631464047,
3.28319541557,
1.397677876415925
],
[
1.545337985188475,
3.596669584429999,
4.075093900984518
],
[
3.969268293514736,
6.723127915569999,
3.1559024246847382
],
[
0.8785923231377869,
0.15673708443,
2.316869352715704
],
[
0.9140835107122999,
1.7199662499999997,
6.0660378436763835
],
[
1.509846797613962,
5.15989875,
0.32592541002383846
],
[
3.3380138190385606,
1.7199662499999997,
5.146846367376605
],
[
3.9337771059402225,
5.15989875,
-0.5932660662759406
],
[
2.524950027856067,
1.7199662499999997,
3.0027773492614322
],
[
4.746840897122717,
5.15989875,
1.5508029518392314
],
[
2.423930308326261,
3.4399324999999994,
6.391963253700222
],
[
0,
0,
0
],
[
2.3229105887964563,
5.15989875,
2.469994428139011
],
[
0.10101971952980547,
1.7199662499999997,
3.921968825561211
]
] |
[
[
4.847860616652521,
0,
-1.838382952599557
],
[
1.1063666733217551e-15,
6.879865,
4.2127023254079525e-16
],
[
0,
0,
7.31115473
]
] |
[
72,
72,
72,
72,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.718036
| 0
| 0
| 64
| 64
|
[
"Hf",
"Ni",
"Si"
] |
mp-19853
|
mp-19853
|
TbFeO3
|
# generated using pymatgen
data_TbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35451000
_cell_length_b 5.66560400
_cell_length_c 7.73239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeO3
_chemical_formula_sum 'Tb4 Fe4 O12'
_cell_volume 234.57408854
_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 0.01857100 0.93171900 0.75000000 1
Tb Tb1 1 0.51857100 0.56828100 0.25000000 1
Tb Tb2 1 0.48142900 0.43171900 0.75000000 1
Tb Tb3 1 0.98142900 0.06828100 0.25000000 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69244600 0.30533600 0.44163500 1
O O9 1 0.19244600 0.19466400 0.55836500 1
O O10 1 0.80755400 0.80533600 0.05836500 1
O O11 1 0.30755400 0.69466400 0.94163500 1
O O12 1 0.30755400 0.69466400 0.55836500 1
O O13 1 0.80755400 0.80533600 0.44163500 1
O O14 1 0.19244600 0.19466400 0.94163500 1
O O15 1 0.69244600 0.30533600 0.05836500 1
O O16 1 0.11365500 0.45905500 0.25000000 1
O O17 1 0.61365500 0.04094500 0.75000000 1
O O18 1 0.38634500 0.95905500 0.25000000 1
O O19 1 0.88634500 0.54094500 0.75000000 1
|
# generated using pymatgen
data_TbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35451000
_cell_length_b 5.66560400
_cell_length_c 7.73239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeO3
_chemical_formula_sum 'Tb4 Fe4 O12'
_cell_volume 234.57408854
_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 0.01857100 0.93171900 0.75000000 1.0
Tb Tb1 1 0.51857100 0.56828100 0.25000000 1.0
Tb Tb2 1 0.48142900 0.43171900 0.75000000 1.0
Tb Tb3 1 0.98142900 0.06828100 0.25000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69244600 0.30533600 0.44163500 1.0
O O9 1 0.19244600 0.19466400 0.55836500 1.0
O O10 1 0.80755400 0.80533600 0.05836500 1.0
O O11 1 0.30755400 0.69466400 0.94163500 1.0
O O12 1 0.30755400 0.69466400 0.55836500 1.0
O O13 1 0.80755400 0.80533600 0.44163500 1.0
O O14 1 0.19244600 0.19466400 0.94163500 1.0
O O15 1 0.69244600 0.30533600 0.05836500 1.0
O O16 1 0.11365500 0.45905500 0.25000000 1.0
O O17 1 0.61365500 0.04094500 0.75000000 1.0
O O18 1 0.38634500 0.95905500 0.25000000 1.0
O O19 1 0.88634500 0.54094500 0.75000000 1.0
|
[
[
0.09943860520999968,
5.2787508932759994,
5.799297
],
[
2.77669360521,
3.2196551067240002,
1.9330990000000003
],
[
2.57781639479,
2.4459488932760003,
5.799297
],
[
5.255071394790001,
0.386853106724,
1.9330990000000003
],
[
2.677255,
0,
3.866198
],
[
-1.7345909509591102e-16,
2.832802,
3.866198
],
[
-1.7345909509591102e-16,
2.832802,
1.7345909509591102e-16
],
[
2.677255,
0,
1.6393458831256237e-16
],
[
3.7077090314600003,
1.729912862944,
3.41489670746
],
[
1.0304540314600001,
1.1028891370560001,
4.31749929254
],
[
4.324055968540001,
4.562714862944,
0.4513012925400005
],
[
1.6468009685399998,
3.9356911370559997,
7.28109470746
],
[
1.6468009685399998,
3.9356911370559997,
4.31749929254
],
[
4.324055968540001,
4.562714862944,
3.4148967074600005
],
[
1.0304540314600001,
1.1028891370560001,
7.281094707459999
],
[
3.7077090314600003,
1.729912862944,
0.4513012925400003
],
[
0.60856683405,
2.60082384422,
1.9330990000000001
],
[
3.28582183405,
0.23197815578000003,
5.799297
],
[
2.06868816595,
5.43362584422,
1.9330990000000003
],
[
4.745943165950001,
3.0647801557800003,
5.799297
]
] |
[
[
5.35451,
0,
3.2786917662512475e-16
],
[
-3.4691819019182204e-16,
5.665604,
3.4691819019182204e-16
],
[
0,
0,
7.732396
]
] |
[
65,
65,
65,
65,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.845276
| 1.6324
| 0.000063
| 62
| 62
|
[
"Fe",
"O",
"Tb"
] |
mp-1282740
|
mp-1282740
|
Ca2CrSbO6
|
# generated using pymatgen
data_Ca2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293159
_cell_length_b 5.60156406
_cell_length_c 7.83951800
_cell_angle_alpha 89.99727962
_cell_angle_beta 90.00191986
_cell_angle_gamma 89.99137086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CrSbO6
_chemical_formula_sum 'Ca4 Cr2 Sb2 O12'
_cell_volume 239.45764803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51570300 0.56521500 0.75002200 1
Ca Ca1 1 0.48429800 0.43478800 0.24997700 1
Ca Ca2 1 0.99591800 0.04065400 0.75001600 1
Ca Ca3 1 0.00406700 0.95934400 0.24998200 1
Cr Cr4 1 0.49999400 0.00001500 0.99999300 1
Cr Cr5 1 0.49997700 0.99999300 0.49999900 1
Sb Sb6 1 0.99999900 0.50000400 0.50000000 1
Sb Sb7 1 0.00000200 0.50001400 0.00000000 1
O O8 1 0.90262300 0.53002700 0.25001200 1
O O9 1 0.09737400 0.46997000 0.74998800 1
O O10 1 0.41425500 0.97166700 0.74997200 1
O O11 1 0.58573600 0.02834400 0.25002300 1
O O12 1 0.29476900 0.69744500 0.45178300 1
O O13 1 0.70526800 0.30258100 0.95179500 1
O O14 1 0.29472500 0.69742100 0.04820300 1
O O15 1 0.70522800 0.30255600 0.54821400 1
O O16 1 0.19567900 0.20771400 0.04874700 1
O O17 1 0.80437100 0.79227900 0.54877200 1
O O18 1 0.19570400 0.20767300 0.45124800 1
O O19 1 0.80431100 0.79229500 0.95125400 1
|
# generated using pymatgen
data_Ca2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293159
_cell_length_b 7.83951800
_cell_length_c 5.60156406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00862914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CrSbO6
_chemical_formula_sum 'Ca4 Cr2 Sb2 O12'
_cell_volume 239.45764825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98428250 0.25000000 0.06521100 1.0
Ca Ca1 1 0.01571750 0.75000000 0.93478900 1.0
Ca Ca2 1 0.50406750 0.25000000 0.54065000 1.0
Ca Ca3 1 0.49593250 0.75000000 0.45935000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.59736250 0.75000000 0.03002300 1.0
O O9 1 0.40263750 0.25000000 0.96997700 1.0
O O10 1 0.08573050 0.25000000 0.47166300 1.0
O O11 1 0.91426950 0.75000000 0.52833700 1.0
O O12 1 0.20521650 0.54821700 0.19744100 1.0
O O13 1 0.79478350 0.04821700 0.80255900 1.0
O O14 1 0.20521650 0.95178300 0.19744100 1.0
O O15 1 0.79478350 0.45178300 0.80255900 1.0
O O16 1 0.30430650 0.95125300 0.70771000 1.0
O O17 1 0.69569350 0.45125300 0.29229000 1.0
O O18 1 0.30430650 0.54874700 0.70771000 1.0
O O19 1 0.69569350 0.04874700 0.29229000 1.0
|
[
[
2.81257001793258,
3.1660879906961688,
5.879867066675215
],
[
2.6412106676018436,
2.4354928041520587,
1.9597263382076497
],
[
5.430707017668835,
0.2277259824558125,
5.879592774303935
],
[
0.022986416741981947,
5.373826804572464,
1.9599927926545886
],
[
2.726433088534518,
0.00008402345985234386,
7.839371770376
],
[
2.727184013270513,
5.601524779208326,
3.91992576469215
],
[
5.453347958948331,
2.8008044013340894,
3.91970926505571
],
[
0.00043273924073880017,
2.8008604169739906,
0.00013298333455417805
],
[
4.922388621436366,
2.9689801570105505,
1.959949616356898
],
[
0.5313702473098507,
2.632567028453736,
5.879651627179072
],
[
2.2597239147395576,
5.44285487762316,
5.8796017269198195
],
[
3.1940022482281414,
0.15877072973698897,
1.9599603238458863
],
[
1.607943585635339,
3.9067827971145306,
3.5418925939715393
],
[
3.8460334248400065,
1.6949268337054704,
7.461565645372621
],
[
1.6077036363980788,
3.906648359578767,
0.37801992118801203
],
[
3.8458152864854505,
1.6947867946057165,
4.29768513207427
],
[
1.0671994364903479,
1.1635232626513168,
0.3821724738347777
],
[
4.386848434255405,
4.438001516557009,
4.302171714795396
],
[
1.0673357251906528,
1.1632935985277204,
3.537586292880515
],
[
4.386521271858478,
4.438091141580852,
7.457436613689725
]
] |
[
[
5.452931586938785,
0,
-0.00018271616739323613
],
[
0.0008436431331221179,
5.601563990156257,
0.00026595995309433904
],
[
0,
0,
7.839518
]
] |
[
20,
20,
20,
20,
24,
24,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.680956
| 2.082
| 0.025897
| 11
| 11
|
[
"Ca",
"Cr",
"O",
"Sb"
] |
mp-558441
|
mp-558441
|
NaZr2VF11
|
# generated using pymatgen
data_NaZr2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80239917
_cell_length_b 5.80239917
_cell_length_c 7.93098777
_cell_angle_alpha 69.28455570
_cell_angle_beta 69.28455570
_cell_angle_gamma 72.83324371
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2VF11
_chemical_formula_sum 'Na1 Zr2 V1 F11'
_cell_volume 229.15469015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50425500 0.50425500 0.76531300 1
Zr Zr2 1 0.49574500 0.49574500 0.23468700 1
V V3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.22107100 0.80548900 0.69194100 1
F F5 1 0.19451100 0.77893000 0.30805900 1
F F6 1 0.77893000 0.19451100 0.30805900 1
F F7 1 0.80548900 0.22107000 0.69194100 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.66984900 0.33015100 0.00000000 1
F F10 1 0.33015100 0.66984900 0.00000000 1
F F11 1 0.25138400 0.25138400 0.35328400 1
F F12 1 0.74861600 0.74861600 0.64671600 1
F F13 1 0.26749400 0.26749400 0.88973300 1
F F14 1 0.73250600 0.73250600 0.11026700 1
|
# generated using pymatgen
data_NaZr2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33863199
_cell_length_b 6.88921599
_cell_length_c 7.93098777
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.07609242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2VF11
_chemical_formula_sum 'Na2 Zr4 V2 F22'
_cell_volume 458.30937987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00425500 0.50000000 0.23468700 1.0
Zr Zr3 1 0.99574500 0.50000000 0.76531300 1.0
Zr Zr4 1 0.50425500 0.00000000 0.23468700 1.0
Zr Zr5 1 0.49574500 0.00000000 0.76531300 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.01328000 0.79220900 0.30805900 1.0
F F9 1 0.98672000 0.79220900 0.69194100 1.0
F F10 1 0.98672000 0.20779100 0.69194100 1.0
F F11 1 0.01328000 0.20779100 0.30805900 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.33015100 0.00000000 1.0
F F14 1 0.00000000 0.66984900 0.00000000 1.0
F F15 1 0.75138400 0.50000000 0.64671600 1.0
F F16 1 0.24861600 0.50000000 0.35328400 1.0
F F17 1 0.76749400 0.50000000 0.11026700 1.0
F F18 1 0.23250600 0.50000000 0.88973300 1.0
F F19 1 0.51328000 0.29220900 0.30805900 1.0
F F20 1 0.48672000 0.29220900 0.69194100 1.0
F F21 1 0.48672000 0.70779100 0.69194100 1.0
F F22 1 0.51328000 0.70779100 0.30805900 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.83015100 0.00000000 1.0
F F25 1 0.50000000 0.16984900 0.00000000 1.0
F F26 1 0.25138400 0.00000000 0.64671600 1.0
F F27 1 0.74861600 0.00000000 0.35328400 1.0
F F28 1 0.26749400 0.00000000 0.11026700 1.0
F F29 1 0.73250600 0.00000000 0.88973300 1.0
|
[
[
0,
0,
0
],
[
3.2134423934959404,
2.639238608136639,
3.8962984038175326
],
[
3.268604613525695,
2.6845439981158483,
8.139619677208383
],
[
0,
0,
3.965493885
],
[
1.8772620923588546,
4.1468486617056435,
4.441163842420963
],
[
2.049419833598734,
4.288248327727709,
7.594752186139796
],
[
4.604783859882389,
1.1769286207642367,
7.594752186139796
],
[
4.432627173422901,
1.0355342785247768,
4.44116589488612
],
[
3.2410235035108172,
2.6618913031262434,
6.017959040512958
],
[
3.9836859160953715,
1.7576521512368646,
2.0524651555129583
],
[
2.4983610909262635,
3.566130455015622,
2.052465155512958
],
[
4.852564102208508,
3.9854688395623112,
8.202113196382298
],
[
1.6294829048131267,
1.3383137666901748,
3.8338048846436203
],
[
4.74813832492539,
3.8997027017755843,
3.881412310842941
],
[
1.7339086820962453,
1.4240799044769028,
8.154505770182976
]
] |
[
[
5.427266615288202,
0,
2.0524651555129583
],
[
1.0547803917334329,
5.323782606252487,
2.0524651555129583
],
[
0,
0,
7.93098777
]
] |
[
11,
40,
40,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.730274
| 2.1722
| 0
| 12
| 12
|
[
"F",
"Na",
"V",
"Zr"
] |
mp-1183369
|
mp-1183369
|
Ba3Sr
|
# generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86844641
_cell_length_b 8.86844641
_cell_length_c 7.21404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr
_chemical_formula_sum 'Ba6 Sr2'
_cell_volume 491.36545159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16637100 0.33274200 0.25000000 1
Ba Ba1 1 0.66725800 0.83362900 0.25000000 1
Ba Ba2 1 0.16637100 0.83362900 0.25000000 1
Ba Ba3 1 0.83362900 0.66725800 0.75000000 1
Ba Ba4 1 0.33274200 0.16637100 0.75000000 1
Ba Ba5 1 0.83362900 0.16637100 0.75000000 1
Sr Sr6 1 0.33333300 0.66666700 0.75000000 1
Sr Sr7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86844641
_cell_length_b 8.86844641
_cell_length_c 7.21404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr
_chemical_formula_sum 'Ba6 Sr2'
_cell_volume 491.36546683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16637100 0.33274200 0.25000000 1.0
Ba Ba1 1 0.66725800 0.83362900 0.25000000 1.0
Ba Ba2 1 0.16637100 0.83362900 0.25000000 1.0
Ba Ba3 1 0.83362900 0.66725800 0.75000000 1.0
Ba Ba4 1 0.33274200 0.16637100 0.75000000 1.0
Ba Ba5 1 0.83362900 0.16637100 0.75000000 1.0
Sr Sr6 1 0.33333333 0.66666667 0.75000000 1.0
Sr Sr7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
5.4105345000000025,
6.402520514525602,
-2.221044417660383
],
[
5.410534500000001,
2.5555582651806468,
1.360388662308464e-7
],
[
5.4105345000000025,
6.402520514525602,
2.2210450993052873
],
[
1.8035114999999995,
1.2777791325903238,
6.655268031502268
],
[
1.803511500000002,
5.124741381935278,
4.434223477803019
],
[
1.8035114999999995,
1.2777791325903238,
2.213178514536599
],
[
1.803511500000001,
5.12019976474395,
2.72561256215471e-7
],
[
5.410534500000001,
2.560099882371975,
4.43422334128063
]
] |
[
[
7.214046,
0,
4.417329171400883e-16
],
[
2.9404554827327724e-15,
7.680299647115924,
-4.4342227961581155
],
[
0,
0,
8.86844641
]
] |
[
56,
56,
56,
56,
56,
56,
38,
38
] |
[
1,
1,
1
] | 0.015926
| 0
| 0.017814
| 194
| 194
|
[
"Ba",
"Sr"
] |
mp-10055
|
mp-10055
|
Co2B4Mo
|
# generated using pymatgen
data_Co2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59259535
_cell_length_b 6.59259535
_cell_length_c 6.59259535
_cell_angle_alpha 153.44466498
_cell_angle_beta 153.06171780
_cell_angle_gamma 38.18691966
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2B4Mo
_chemical_formula_sum 'Co2 B4 Mo1'
_cell_volume 57.93881010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.81441600 0.81441600 0.00000000 1
Co Co1 1 0.18558400 0.18558400 0.00000000 1
B B2 1 0.42499100 0.92499100 0.50000000 1
B B3 1 0.57500900 0.07500900 0.50000000 1
B B4 1 0.34836100 0.34836100 0.00000000 1
B B5 1 0.65163900 0.65163900 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Co2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02824800
_cell_length_b 3.07111600
_cell_length_c 12.45982401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2B4Mo
_chemical_formula_sum 'Co4 B8 Mo2'
_cell_volume 115.87762046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.18558400 1.0
Co Co1 1 0.50000000 0.50000000 0.31441600 1.0
Co Co2 1 0.50000000 0.50000000 0.68558400 1.0
Co Co3 1 0.00000000 0.00000000 0.81441600 1.0
B B4 1 0.00000000 0.50000000 0.07500900 1.0
B B5 1 0.50000000 0.00000000 0.42499100 1.0
B B6 1 0.50000000 0.50000000 0.15163900 1.0
B B7 1 0.00000000 0.00000000 0.34836100 1.0
B B8 1 0.50000000 0.00000000 0.57500900 1.0
B B9 1 0.00000000 0.50000000 0.92499100 1.0
B B10 1 0.00000000 0.00000000 0.65163900 1.0
B B11 1 0.50000000 0.50000000 0.84836100 1.0
Mo Mo12 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0.5156443969815283,
0.5533878147594511,
2.1851332817201166
],
[
2.2628515777874636,
2.4284846244564915,
2.996633822586919
],
[
0.12401104734555271,
1.7146034894011197,
0.5255184930967347
],
[
2.6544849274234403,
1.2672689498148229,
4.656248611210302
],
[
1.8105763385024916,
1.9431043744182377,
1.0800384253621829
],
[
0.9679196362665012,
1.0387680647977051,
4.101728678944854
],
[
1.304846830158601,
2.981872439215943,
5.529516566915135
]
] |
[
[
2.9472982892207824,
0,
-0.6954989252161993
],
[
-0.16880231445179034,
2.981872439215943,
-0.7153293204767647
],
[
0,
0,
6.59259535
]
] |
[
27,
27,
5,
5,
5,
5,
42
] |
[
1,
1,
1
] | -0.403102
| 0
| 0.011681
| 71
| 71
|
[
"Co",
"B",
"Mo"
] |
mp-1176523
|
mp-1176523
|
LiVO2
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95122563
_cell_length_b 5.95122563
_cell_length_c 5.95122563
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li4 V4 O8'
_cell_volume 149.04048343
_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 0.12500000 0.62500000 0.62500000 1
Li Li1 1 0.62500000 0.12500000 0.62500000 1
Li Li2 1 0.62500000 0.62500000 0.62500000 1
Li Li3 1 0.62500000 0.62500000 0.12500000 1
V V4 1 0.12500000 0.12500000 0.62500000 1
V V5 1 0.12500000 0.12500000 0.12500000 1
V V6 1 0.12500000 0.62500000 0.12500000 1
V V7 1 0.62500000 0.12500000 0.12500000 1
O O8 1 0.88107000 0.88107000 0.35678900 1
O O9 1 0.88107000 0.35678900 0.88107000 1
O O10 1 0.88107000 0.88107000 0.88107000 1
O O11 1 0.89321100 0.36893000 0.36893000 1
O O12 1 0.35678900 0.88107000 0.88107000 1
O O13 1 0.36893000 0.36893000 0.36893000 1
O O14 1 0.36893000 0.89321100 0.36893000 1
O O15 1 0.36893000 0.36893000 0.89321100 1
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41630400
_cell_length_b 8.41630400
_cell_length_c 8.41630400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li16 V16 O32'
_cell_volume 596.16193345
_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 0.37500000 0.62500000 0.87500000 1.0
Li Li1 1 0.37500000 0.37500000 0.12500000 1.0
Li Li2 1 0.12500000 0.12500000 0.12500000 1.0
Li Li3 1 0.12500000 0.87500000 0.87500000 1.0
Li Li4 1 0.37500000 0.12500000 0.37500000 1.0
Li Li5 1 0.37500000 0.87500000 0.62500000 1.0
Li Li6 1 0.12500000 0.62500000 0.62500000 1.0
Li Li7 1 0.12500000 0.37500000 0.37500000 1.0
Li Li8 1 0.87500000 0.62500000 0.37500000 1.0
Li Li9 1 0.87500000 0.37500000 0.62500000 1.0
Li Li10 1 0.62500000 0.12500000 0.62500000 1.0
Li Li11 1 0.62500000 0.87500000 0.37500000 1.0
Li Li12 1 0.87500000 0.12500000 0.87500000 1.0
Li Li13 1 0.87500000 0.87500000 0.12500000 1.0
Li Li14 1 0.62500000 0.62500000 0.12500000 1.0
Li Li15 1 0.62500000 0.37500000 0.87500000 1.0
V V16 1 0.12500000 0.37500000 0.87500000 1.0
V V17 1 0.12500000 0.12500000 0.62500000 1.0
V V18 1 0.37500000 0.37500000 0.62500000 1.0
V V19 1 0.37500000 0.12500000 0.87500000 1.0
V V20 1 0.12500000 0.87500000 0.37500000 1.0
V V21 1 0.12500000 0.62500000 0.12500000 1.0
V V22 1 0.37500000 0.87500000 0.12500000 1.0
V V23 1 0.37500000 0.62500000 0.37500000 1.0
V V24 1 0.62500000 0.37500000 0.37500000 1.0
V V25 1 0.62500000 0.12500000 0.12500000 1.0
V V26 1 0.87500000 0.37500000 0.12500000 1.0
V V27 1 0.87500000 0.12500000 0.37500000 1.0
V V28 1 0.62500000 0.87500000 0.87500000 1.0
V V29 1 0.62500000 0.62500000 0.62500000 1.0
V V30 1 0.87500000 0.87500000 0.62500000 1.0
V V31 1 0.87500000 0.62500000 0.87500000 1.0
O O32 1 0.38107033 0.11892967 0.11892967 1.0
O O33 1 0.11892967 0.11892967 0.38107033 1.0
O O34 1 0.38107033 0.38107033 0.38107033 1.0
O O35 1 0.13107033 0.86892967 0.13107033 1.0
O O36 1 0.11892967 0.38107033 0.11892967 1.0
O O37 1 0.36892967 0.36892967 0.86892967 1.0
O O38 1 0.13107033 0.13107033 0.86892967 1.0
O O39 1 0.36892967 0.63107033 0.13107033 1.0
O O40 1 0.38107033 0.61892967 0.61892967 1.0
O O41 1 0.11892967 0.61892967 0.88107033 1.0
O O42 1 0.38107033 0.88107033 0.88107033 1.0
O O43 1 0.13107033 0.36892967 0.63107033 1.0
O O44 1 0.11892967 0.88107033 0.61892967 1.0
O O45 1 0.36892967 0.86892967 0.36892967 1.0
O O46 1 0.13107033 0.63107033 0.36892967 1.0
O O47 1 0.36892967 0.13107033 0.63107033 1.0
O O48 1 0.88107033 0.11892967 0.61892967 1.0
O O49 1 0.61892967 0.11892967 0.88107033 1.0
O O50 1 0.88107033 0.38107033 0.88107033 1.0
O O51 1 0.63107033 0.86892967 0.63107033 1.0
O O52 1 0.61892967 0.38107033 0.61892967 1.0
O O53 1 0.86892967 0.36892967 0.36892967 1.0
O O54 1 0.63107033 0.13107033 0.36892967 1.0
O O55 1 0.86892967 0.63107033 0.63107033 1.0
O O56 1 0.88107033 0.61892967 0.11892967 1.0
O O57 1 0.61892967 0.61892967 0.38107033 1.0
O O58 1 0.88107033 0.88107033 0.38107033 1.0
O O59 1 0.63107033 0.36892967 0.13107033 1.0
O O60 1 0.61892967 0.88107033 0.11892967 1.0
O O61 1 0.86892967 0.86892967 0.86892967 1.0
O O62 1 0.63107033 0.63107033 0.86892967 1.0
O O63 1 0.86892967 0.13107033 0.13107033 1.0
|
[
[
2.5769562896165246,
1.82218326720917,
7.4390320375000005
],
[
2.5769562896165246,
1.82218326720917,
4.4634192225
],
[
5.153912579233051,
1.8221832672091696,
5.9512256300000015
],
[
3.4359417194887003,
4.251760956821395,
5.951225630000001
],
[
5.15391257923305,
1.82218326720917,
8.926838445000001
],
[
3.4359417194887003,
4.251760956821395,
8.926838445
],
[
6.012898009105226,
4.251760956821395,
10.4146448525
],
[
6.012898009105226,
4.251760956821395,
7.4390320375000005
],
[
1.7179674238026312,
3.1254621906263393,
2.9756128150000003
],
[
0.8172679434850035,
0.5778993492511646,
1.4155555527389854
],
[
3.5193663844378853,
0.577899349251164,
2.975612815
],
[
4.336644635748048,
3.0664671851671748,
4.391168367738986
],
[
0.8172679434850035,
0.5778993492511646,
4.535670077261015
],
[
1.6345461947951643,
3.066467185167175,
5.95122563
],
[
4.336644635748048,
3.066467185167175,
7.511282892261016
],
[
3.4359451554304186,
0.5189043437920001,
5.95122563
]
] |
[
[
5.153912579233051,
0,
2.9756128150000007
],
[
1.7179708597443502,
4.859155379224452,
2.9756128150000003
],
[
0,
0,
5.95122563
]
] |
[
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.481679
| 1.6445
| 0.012102
| 227
| 227
|
[
"Li",
"O",
"V"
] |
mp-1227497
|
mp-1227497
|
Bi2Pd3PtO8
|
# generated using pymatgen
data_Bi2Pd3PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82803051
_cell_length_b 6.19069120
_cell_length_c 6.51582179
_cell_angle_alpha 114.94327956
_cell_angle_beta 95.51734390
_cell_angle_gamma 111.87348201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pd3PtO8
_chemical_formula_sum 'Bi2 Pd3 Pt1 O8'
_cell_volume 188.64171525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.86226100 0.23802900 0.64480500 1
Bi Bi1 1 0.13773900 0.76197100 0.35519500 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.64581700 0.39865700 0.22639500 1
O O7 1 0.35418300 0.60134300 0.77360500 1
O O8 1 0.87460300 0.64502600 0.99121600 1
O O9 1 0.12539700 0.35497400 0.00878400 1
O O10 1 0.51721600 0.86344600 0.24198100 1
O O11 1 0.48278400 0.13655400 0.75801900 1
O O12 1 0.83886400 0.86088100 0.64296800 1
O O13 1 0.16113600 0.13911900 0.35703200 1
|
# generated using pymatgen
data_Bi2Pd3PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82803051
_cell_length_b 6.19069120
_cell_length_c 6.82191561
_cell_angle_alpha 100.74231341
_cell_angle_beta 115.11212465
_cell_angle_gamma 111.87348201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pd3PtO8
_chemical_formula_sum 'Bi2 Pd3 Pt1 O8'
_cell_volume 188.64171523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.78254400 0.40677600 0.64480500 1.0
Bi Bi1 1 0.21745600 0.59322400 0.35519500 1.0
Pd Pd2 1 1.00000000 1.00000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.58057800 0.82773800 0.22639500 1.0
O O7 1 0.41942200 0.17226200 0.77360500 1.0
O O8 1 0.11661300 0.34619000 0.99121600 1.0
O O9 1 0.88338700 0.65381000 0.00878400 1.0
O O10 1 0.72476500 0.37853500 0.24198100 1.0
O O11 1 0.27523500 0.62146500 0.75801900 1.0
O O12 1 0.80410400 0.78208700 0.64296800 1.0
O O13 1 0.19589600 0.21791300 0.35703200 1.0
|
[
[
4.390431194798388,
1.18793668814545,
3.0968355554284734
],
[
-1.1587132110562361,
3.802785821067503,
0.24789467872924628
],
[
1.6158589918710755,
2.4953612546064767,
1.67236511707886
],
[
2.9005150287443024,
0,
-0.2801740073617617
],
[
0,
0,
0
],
[
1.6158589918710755,
2.4953612546064767,
-1.5855457779211402
],
[
2.7221295852535783,
1.9895864633553082,
0.07247601245056817
],
[
0.5095883984885727,
3.001136045857645,
3.272254221707152
],
[
3.4163252016893266,
3.2191457772275944,
4.284507293321735
],
[
-0.18460721794717516,
1.771576731985359,
-0.9397770591640153
],
[
0.7819233293859458,
4.309219387689888,
-0.9673519538220781
],
[
2.449794654356205,
0.6815031215230657,
4.312082187979798
],
[
2.6544033307862,
4.296418184453756,
1.4718696172278294
],
[
0.577314652955951,
0.6943043247591968,
1.8728606169298903
]
] |
[
[
5.801030057488605,
0,
-0.5603480147235234
],
[
-2.569312073746454,
4.9907225092129535,
-2.610743541118757
],
[
0,
0,
6.51582179
]
] |
[
83,
83,
46,
46,
46,
78,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.157435
| 0
| 0
| 2
| 2
|
[
"Bi",
"O",
"Pd",
"Pt"
] |
mp-4989
|
mp-4989
|
CrNiAs
|
# generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21935798
_cell_length_b 6.21935798
_cell_length_c 3.62367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999979
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiAs
_chemical_formula_sum 'Cr3 Ni3 As3'
_cell_volume 121.38669930
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.40490900 0.40490900 0.50000000 1
Cr Cr1 1 0.59509100 0.00000000 0.50000000 1
Cr Cr2 1 0.00000000 0.59509100 0.50000000 1
Ni Ni3 1 0.74487700 0.74487700 0.00000000 1
Ni Ni4 1 0.00000000 0.25512300 0.00000000 1
Ni Ni5 1 0.25512300 0.00000000 0.00000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21935798
_cell_length_b 6.21935798
_cell_length_c 3.62367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiAs
_chemical_formula_sum 'Cr3 Ni3 As3'
_cell_volume 121.38669904
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.40490900 0.40490900 0.50000000 1.0
Cr Cr1 1 0.59509100 0.00000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.59509100 0.50000000 1.0
Ni Ni3 1 0.74487700 0.74487700 0.00000000 1.0
Ni Ni4 1 0.00000000 0.25512300 0.00000000 1.0
Ni Ni5 1 0.25512300 0.00000000 0.00000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8118380000000014,
3.2052327374012632,
-1.850541991585881
],
[
1.811838000000001,
2.1808892799057755,
1.2591370021685335
],
[
1.811838,
3.284360658139756e-16,
3.70108395967618
],
[
5.260926631830247e-16,
1.3741236074214236,
5.4260073419978045
],
[
5.580133270043229e-32,
8.935366343092094e-17,
1.5867012659315398
],
[
3.6236760000000015,
4.011998409885615,
2.3163283423294887
],
[
3.623676000000001,
1.7953740057690137,
3.109678983419611
],
[
1.3747425442708674e-15,
3.590748011538026,
-1.3160778508091497e-8
],
[
1.811838,
0,
1.1094308036367711e-16
]
] |
[
[
3.623676,
0,
2.2188616072735423e-16
],
[
2.0621138164063008e-15,
5.386122017307039,
-3.1096790097411673
],
[
0,
0,
6.21935798
]
] |
[
24,
24,
24,
28,
28,
28,
33,
33,
33
] |
[
1,
1,
1
] | -0.216204
| 0
| 0
| 189
| 189
|
[
"Cr",
"Ni",
"As"
] |
mp-982880
|
mp-982880
|
Pm3Y
|
# generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14008800
_cell_length_b 5.14008800
_cell_length_c 5.14008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Y
_chemical_formula_sum 'Pm3 Y1'
_cell_volume 135.80371889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Pm Pm1 1 0.00000000 0.50000000 0.00000000 1
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14008800
_cell_length_b 5.14008800
_cell_length_c 5.14008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Y
_chemical_formula_sum 'Pm3 Y1'
_cell_volume 135.80371889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.570044,
0,
1.5736980791339303e-16
],
[
-1.5736980791339303e-16,
2.570044,
1.5736980791339303e-16
],
[
0,
0,
2.570044
],
[
2.570044,
2.570044,
2.5700440000000007
]
] |
[
[
5.140088,
0,
3.1473961582678607e-16
],
[
-3.1473961582678607e-16,
5.140088,
3.1473961582678607e-16
],
[
0,
0,
5.140088
]
] |
[
61,
61,
61,
39
] |
[
1,
1,
1
] | 0.007639
| 0
| 0.007639
| 221
| 221
|
[
"Pm",
"Y"
] |
mp-1184172
|
mp-1184172
|
ErAg3
|
# generated using pymatgen
data_ErAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19743822
_cell_length_b 6.19743822
_cell_length_c 4.96987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAg3
_chemical_formula_sum 'Er2 Ag6'
_cell_volume 165.31058932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Er Er1 1 0.66666700 0.33333300 0.25000000 1
Ag Ag2 1 0.16105000 0.32210100 0.25000000 1
Ag Ag3 1 0.67789900 0.83895000 0.25000000 1
Ag Ag4 1 0.16105000 0.83895000 0.25000000 1
Ag Ag5 1 0.83895000 0.67789900 0.75000000 1
Ag Ag6 1 0.32210100 0.16105000 0.75000000 1
Ag Ag7 1 0.83895000 0.16105000 0.75000000 1
|
# generated using pymatgen
data_ErAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19743822
_cell_length_b 6.19743822
_cell_length_c 4.96987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAg3
_chemical_formula_sum 'Er2 Ag6'
_cell_volume 165.31059325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Er Er1 1 0.66666667 0.33333333 0.25000000 1.0
Ag Ag2 1 0.16105050 0.32210100 0.25000000 1.0
Ag Ag3 1 0.67789900 0.83894950 0.25000000 1.0
Ag Ag4 1 0.16105050 0.83894950 0.25000000 1.0
Ag Ag5 1 0.83894950 0.67789900 0.75000000 1.0
Ag Ag6 1 0.32210100 0.16105050 0.75000000 1.0
Ag Ag7 1 0.83894950 0.16105050 0.75000000 1.0
|
[
[
1.2424692500000014,
3.578092540233824,
1.4613182178773465e-7
],
[
3.727407750000001,
1.7890462701169123,
3.0987191830659113
],
[
3.727407750000002,
4.50276110494375,
-1.6015665906693415
],
[
3.7274077500000007,
1.7287607779527825,
0.0000031693229194921716
],
[
3.727407750000002,
4.50276110494375,
1.6015731558994377
],
[
1.2424692500000003,
0.8643777054069857,
4.700285919867076
],
[
1.2424692500000014,
3.638378032397954,
3.0987161598748134
],
[
1.2424692500000003,
0.8643777054069857,
1.4971461732982954
]
] |
[
[
4.969877,
0,
3.0431719801030253e-16
],
[
2.0548459652104856e-15,
5.3671388103507365,
-3.098718890802267
],
[
0,
0,
6.1974382199999996
]
] |
[
68,
68,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.223469
| 0
| 0.040457
| 194
| 194
|
[
"Ag",
"Er"
] |
mp-782663
|
mp-782663
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12716300
_cell_length_b 6.67698200
_cell_length_c 10.54007016
_cell_angle_alpha 71.58686889
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 208.80965279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.02367000 0.99298600 1
Co Co1 1 0.50000000 0.47754300 0.00609500 1
Co Co2 1 0.00000000 0.32600500 0.34959500 1
Co Co3 1 0.50000000 0.17277100 0.65313900 1
Co Co4 1 0.50000000 0.83407300 0.33166800 1
Co Co5 1 0.00000000 0.66603500 0.66862500 1
O O6 1 0.00000000 0.29519700 0.00309200 1
O O7 1 0.50000000 0.26681000 0.46674400 1
F F8 1 0.00000000 0.70444000 0.00069100 1
F F9 1 0.00000000 0.03193500 0.32741800 1
F F10 1 0.50000000 0.39490900 0.21617900 1
F F11 1 0.50000000 0.93307900 0.12414300 1
F F12 1 0.00000000 0.64019700 0.33054800 1
F F13 1 0.00000000 0.36219500 0.66765500 1
F F14 1 0.50000000 0.06595300 0.85963100 1
F F15 1 0.50000000 0.73189000 0.53608500 1
F F16 1 0.50000000 0.60175100 0.80093700 1
F F17 1 0.00000000 0.97155000 0.66476800 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67698200
_cell_length_b 3.12716300
_cell_length_c 10.54007016
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.41313111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 208.80965271
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.97633000 0.00000000 0.99298600 1.0
Co Co1 1 0.52245700 0.50000000 0.00609500 1.0
Co Co2 1 0.67399500 0.00000000 0.34959500 1.0
Co Co3 1 0.82722900 0.50000000 0.65313900 1.0
Co Co4 1 0.16592700 0.50000000 0.33166800 1.0
Co Co5 1 0.33396500 0.00000000 0.66862500 1.0
O O6 1 0.70480300 0.00000000 0.00309200 1.0
O O7 1 0.73319000 0.50000000 0.46674400 1.0
F F8 1 0.29556000 0.00000000 0.00069100 1.0
F F9 1 0.96806500 0.00000000 0.32741800 1.0
F F10 1 0.60509100 0.50000000 0.21617900 1.0
F F11 1 0.06692100 0.50000000 0.12414300 1.0
F F12 1 0.35980300 0.00000000 0.33054800 1.0
F F13 1 0.63780500 0.00000000 0.66765500 1.0
F F14 1 0.93404700 0.50000000 0.85963100 1.0
F F15 1 0.26811000 0.50000000 0.53608500 1.0
F F16 1 0.39824900 0.50000000 0.80093700 1.0
F F17 1 0.02845000 0.00000000 0.66476800 1.0
|
[
[
-3.7873377841597554e-16,
6.185191986451354,
8.407028074835829
],
[
1.5635814999999997,
3.3098407809505135,
-1.0376383133152993
],
[
3.1271629999999995,
4.2698559635658855,
2.263276857653336
],
[
1.5635814999999997,
5.2406155518730015,
5.139476062137468
],
[
1.5635815,
1.0511715820838392,
3.145858157819396
],
[
3.127163,
2.115716654978569,
6.343010574064604
],
[
3.1271629999999995,
4.465029106579614,
-1.4538642198538139
],
[
1.5635814999999997,
4.6448648638741705,
3.3731912165798206
],
[
-1.1465237731978504e-16,
1.8724154164222786,
-0.6160631632773341
],
[
3.1271629999999995,
6.1328320141386925,
1.4093258319415556
],
[
1.5635814999999997,
3.833339141759279,
1.0023837971702854
],
[
1.5635815,
0.4239542295384871,
1.1673372060740244
],
[
3.127163,
2.2794041280111803,
2.725162031123356
],
[
-2.4741460115186597e-16,
4.04058707088649,
5.691977545371567
],
[
1.5635814999999995,
5.91732305610698,
7.090633340855616
],
[
1.5635815,
1.6985156898666152,
5.084920167665511
],
[
1.5635814999999997,
2.5229651075069546,
7.602011138277648
],
[
3.127163,
0.18023487142107777,
6.946699317534196
]
] |
[
[
3.127163,
0,
1.9148350791810172e-16
],
[
-3.879157440783091e-16,
6.335144865415745,
-2.109034888881764
],
[
0,
0,
10.54007016
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.07646
| 0
| 0.063362
| 6
| 6
|
[
"Co",
"F",
"O"
] |
mp-27462
|
mp-27462
|
AlPS4
|
# generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71230300
_cell_length_b 5.71644600
_cell_length_c 11.46678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al2 P2 S8'
_cell_volume 374.43731678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
P P2 1 0.00000000 0.50000000 0.00000000 1
P P3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.19784700 0.27643500 0.10191600 1
S S5 1 0.19784700 0.72356500 0.89808400 1
S S6 1 0.80215300 0.27643500 0.89808400 1
S S7 1 0.80215300 0.72356500 0.10191600 1
S S8 1 0.77640400 0.80050700 0.60120800 1
S S9 1 0.77640400 0.19949300 0.39879200 1
S S10 1 0.22359600 0.80050700 0.39879200 1
S S11 1 0.22359600 0.19949300 0.60120800 1
|
# generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71230300
_cell_length_b 5.71644600
_cell_length_c 11.46678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al2 P2 S8'
_cell_volume 374.43731678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
P P2 1 0.00000000 0.50000000 0.00000000 1.0
P P3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.19784700 0.27643500 0.10191600 1.0
S S5 1 0.19784700 0.72356500 0.89808400 1.0
S S6 1 0.80215300 0.27643500 0.89808400 1.0
S S7 1 0.80215300 0.72356500 0.10191600 1.0
S S8 1 0.77640400 0.80050700 0.60120800 1.0
S S9 1 0.77640400 0.19949300 0.39879200 1.0
S S10 1 0.22359600 0.80050700 0.39879200 1.0
S S11 1 0.22359600 0.19949300 0.60120800 1.0
|
[
[
0,
0,
0
],
[
2.8561515,
0,
5.733394
],
[
-1.7501568240996728e-16,
2.858223,
1.7501568240996728e-16
],
[
0,
0,
5.733394
],
[
1.130162011641,
1.58022575001,
1.1686491658080003
],
[
1.1301620116409998,
4.13622024999,
10.298138834191999
],
[
4.582140988359001,
1.58022575001,
10.298138834191999
],
[
4.582140988359001,
4.13622024999,
1.1686491658080005
],
[
4.435054898412,
4.576055038122,
6.893924679904
],
[
4.435054898412,
1.1403909618780002,
4.572863320096
],
[
1.2772481015879997,
4.576055038122,
4.572863320096
],
[
1.277248101588,
1.1403909618780002,
6.893924679903999
]
] |
[
[
5.712303,
0,
3.497776792354912e-16
],
[
-3.5003136481993455e-16,
5.716446,
3.5003136481993455e-16
],
[
0,
0,
11.466788
]
] |
[
13,
13,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.919403
| 2.671
| 0.0049
| 16
| 16
|
[
"Al",
"P",
"S"
] |
mp-1216828
|
mp-1216828
|
U2CN
|
# generated using pymatgen
data_U2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91436710
_cell_length_b 5.91436710
_cell_length_c 5.91436643
_cell_angle_alpha 34.53001740
_cell_angle_beta 34.53001740
_cell_angle_gamma 34.53001206
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CN
_chemical_formula_sum 'U2 C1 N1'
_cell_volume 59.30473048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.24872800 0.24872800 0.24872800 1
U U1 1 0.75127200 0.75127200 0.75127200 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_U2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51067017
_cell_length_b 3.51067017
_cell_length_c 16.66862933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CN
_chemical_formula_sum 'U6 C3 N3'
_cell_volume 177.91418592
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.33333333 0.66666667 0.91539467 1.0
U U1 1 0.00000000 0.00000000 0.75127200 1.0
U U2 1 0.00000000 0.00000000 0.24872800 1.0
U U3 1 0.66666667 0.33333333 0.08460533 1.0
U U4 1 0.66666667 0.33333333 0.58206133 1.0
U U5 1 0.33333333 0.66666667 0.41793867 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.66666667 0.33333333 0.33333333 1.0
C C8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.66666667 0.33333333 0.83333333 1.0
N N10 1 0.33333333 0.66666667 0.16666667 1.0
N N11 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
1.2105136751083811,
0.7439412025469101,
2.0194788019973435
],
[
3.656303390555241,
2.2470417287954003,
5.97876227098802
],
[
0,
0,
0
],
[
2.433408532831811,
1.495491465671155,
3.999120536492682
]
] |
[
[
3.3524875504814293,
0,
1.0419373214926817
],
[
1.5143295151821927,
2.99098293134231,
1.0419373214926817
],
[
0,
0,
5.91436643
]
] |
[
92,
92,
6,
7
] |
[
1,
1,
1
] | -0.808152
| 0
| 0
| 166
| 166
|
[
"C",
"N",
"U"
] |
mp-1183614
|
mp-1183614
|
CaCeZn2
|
# generated using pymatgen
data_CaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15831003
_cell_length_b 5.15831003
_cell_length_c 5.15831003
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeZn2
_chemical_formula_sum 'Ca1 Ce1 Zn2'
_cell_volume 97.05263354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29495200
_cell_length_b 7.29495200
_cell_length_c 7.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeZn2
_chemical_formula_sum 'Ca4 Ce4 Zn8'
_cell_volume 388.21053471
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
2.978151684384045,
2.1058712514300972,
5.158310029999998
],
[
0,
0,
0
],
[
4.467227526576068,
3.1588068771451465,
7.7374650449999995
],
[
1.4890758421920207,
1.0529356257150488,
2.5791550149999987
]
] |
[
[
4.467227526576068,
0,
2.579155015
],
[
1.489075842192022,
4.211742502860195,
2.579155015
],
[
0,
0,
5.158310029999999
]
] |
[
20,
58,
30,
30
] |
[
1,
1,
1
] | -0.228654
| 0
| 0.007003
| 225
| 225
|
[
"Ca",
"Ce",
"Zn"
] |
mp-7493
|
mp-7493
|
CaSb2
|
# generated using pymatgen
data_CaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32625500
_cell_length_b 4.68649400
_cell_length_c 8.90161853
_cell_angle_alpha 74.79816611
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSb2
_chemical_formula_sum 'Ca2 Sb4'
_cell_volume 174.16469282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.12247700 0.29444000 1
Ca Ca1 1 0.75000000 0.87752300 0.70556000 1
Sb Sb2 1 0.25000000 0.77133800 0.01697000 1
Sb Sb3 1 0.75000000 0.22866200 0.98303000 1
Sb Sb4 1 0.25000000 0.41909900 0.62121900 1
Sb Sb5 1 0.75000000 0.58090100 0.37878100 1
|
# generated using pymatgen
data_CaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68649400
_cell_length_b 4.32625500
_cell_length_c 8.90161853
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.20183389
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSb2
_chemical_formula_sum 'Ca2 Sb4'
_cell_volume 174.16469287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12247700 0.25000000 0.70556000 1.0
Ca Ca1 1 0.87752300 0.75000000 0.29444000 1.0
Sb Sb2 1 0.77133800 0.25000000 0.98303000 1.0
Sb Sb3 1 0.22866200 0.75000000 0.01697000 1.0
Sb Sb4 1 0.41909900 0.25000000 0.37878100 1.0
Sb Sb5 1 0.58090100 0.75000000 0.62121900 1.0
|
[
[
3.2446912499999994,
3.9686018741996127,
1.5426108924889377
],
[
1.08156375,
0.5539028056772822,
6.130114870615765
],
[
3.24469125,
1.0341249651100106,
-0.12994061140971236
],
[
1.0815637499999997,
3.488379714766884,
7.802666374514414
],
[
3.24469125,
2.6271274910451683,
4.815989524405825
],
[
1.0815637499999997,
1.8953771888317268,
2.8567362386988777
]
] |
[
[
4.326255,
0,
2.649067169022616e-16
],
[
-2.7692354401700824e-16,
4.522504679876895,
-1.2288927668952978
],
[
0,
0,
8.90161853
]
] |
[
20,
20,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.740698
| 0
| 0
| 11
| 11
|
[
"Ca",
"Sb"
] |
mp-1181796
|
mp-1181796
|
Co8RuS8
|
# generated using pymatgen
data_Co8RuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97229772
_cell_length_b 6.97229772
_cell_length_c 6.97229772
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co8RuS8
_chemical_formula_sum 'Co8 Ru1 S8'
_cell_volume 239.66950162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.62199500 0.12600200 0.12600200 1
Co Co1 1 0.12600200 0.62199500 0.12600200 1
Co Co2 1 0.12600200 0.12600200 0.62199500 1
Co Co3 1 0.12600200 0.12600200 0.12600200 1
Co Co4 1 0.37800500 0.87399800 0.87399800 1
Co Co5 1 0.87399800 0.37800500 0.87399800 1
Co Co6 1 0.87399800 0.87399800 0.37800500 1
Co Co7 1 0.87399800 0.87399800 0.87399800 1
Ru Ru8 1 0.50000000 0.50000000 0.50000000 1
S S9 1 0.25000000 0.25000000 0.25000000 1
S S10 1 0.75000000 0.75000000 0.75000000 1
S S11 1 0.74037300 0.25962700 0.25962700 1
S S12 1 0.74037300 0.25962700 0.74037300 1
S S13 1 0.74037300 0.74037300 0.25962700 1
S S14 1 0.25962700 0.74037300 0.74037300 1
S S15 1 0.25962700 0.74037300 0.25962700 1
S S16 1 0.25962700 0.25962700 0.74037300 1
|
# generated using pymatgen
data_Co8RuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86031800
_cell_length_b 9.86031800
_cell_length_c 9.86031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co8RuS8
_chemical_formula_sum 'Co32 Ru4 S32'
_cell_volume 958.67800548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.87399833 0.12600167 0.87399833 1.0
Co Co1 1 0.87399833 0.37399833 0.62600167 1.0
Co Co2 1 0.62600167 0.37399833 0.87399833 1.0
Co Co3 1 0.62600167 0.12600167 0.62600167 1.0
Co Co4 1 0.62600167 0.37399833 0.12600167 1.0
Co Co5 1 0.62600167 0.12600167 0.37399833 1.0
Co Co6 1 0.87399833 0.12600167 0.12600167 1.0
Co Co7 1 0.87399833 0.37399833 0.37399833 1.0
Co Co8 1 0.87399833 0.62600167 0.37399833 1.0
Co Co9 1 0.87399833 0.87399833 0.12600167 1.0
Co Co10 1 0.62600167 0.87399833 0.37399833 1.0
Co Co11 1 0.62600167 0.62600167 0.12600167 1.0
Co Co12 1 0.62600167 0.87399833 0.62600167 1.0
Co Co13 1 0.62600167 0.62600167 0.87399833 1.0
Co Co14 1 0.87399833 0.62600167 0.62600167 1.0
Co Co15 1 0.87399833 0.87399833 0.87399833 1.0
Co Co16 1 0.37399833 0.12600167 0.37399833 1.0
Co Co17 1 0.37399833 0.37399833 0.12600167 1.0
Co Co18 1 0.12600167 0.37399833 0.37399833 1.0
Co Co19 1 0.12600167 0.12600167 0.12600167 1.0
Co Co20 1 0.12600167 0.37399833 0.62600167 1.0
Co Co21 1 0.12600167 0.12600167 0.87399833 1.0
Co Co22 1 0.37399833 0.12600167 0.62600167 1.0
Co Co23 1 0.37399833 0.37399833 0.87399833 1.0
Co Co24 1 0.37399833 0.62600167 0.87399833 1.0
Co Co25 1 0.37399833 0.87399833 0.62600167 1.0
Co Co26 1 0.12600167 0.87399833 0.87399833 1.0
Co Co27 1 0.12600167 0.62600167 0.62600167 1.0
Co Co28 1 0.12600167 0.87399833 0.12600167 1.0
Co Co29 1 0.12600167 0.62600167 0.37399833 1.0
Co Co30 1 0.37399833 0.62600167 0.12600167 1.0
Co Co31 1 0.37399833 0.87399833 0.37399833 1.0
Ru Ru32 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.00000000 0.00000000 1.0
S S36 1 0.75000000 0.25000000 0.75000000 1.0
S S37 1 0.75000000 0.25000000 0.25000000 1.0
S S38 1 0.00000000 0.25962700 0.00000000 1.0
S S39 1 0.00000000 0.50000000 0.24037300 1.0
S S40 1 0.74037300 0.00000000 0.00000000 1.0
S S41 1 0.00000000 0.74037300 0.00000000 1.0
S S42 1 0.00000000 0.50000000 0.75962700 1.0
S S43 1 0.75962700 0.50000000 0.00000000 1.0
S S44 1 0.75000000 0.75000000 0.25000000 1.0
S S45 1 0.75000000 0.75000000 0.75000000 1.0
S S46 1 0.00000000 0.75962700 0.50000000 1.0
S S47 1 0.00000000 0.00000000 0.74037300 1.0
S S48 1 0.74037300 0.50000000 0.50000000 1.0
S S49 1 0.00000000 0.24037300 0.50000000 1.0
S S50 1 0.00000000 0.00000000 0.25962700 1.0
S S51 1 0.75962700 0.00000000 0.50000000 1.0
S S52 1 0.25000000 0.25000000 0.25000000 1.0
S S53 1 0.25000000 0.25000000 0.75000000 1.0
S S54 1 0.50000000 0.25962700 0.50000000 1.0
S S55 1 0.50000000 0.50000000 0.74037300 1.0
S S56 1 0.24037300 0.00000000 0.50000000 1.0
S S57 1 0.50000000 0.74037300 0.50000000 1.0
S S58 1 0.50000000 0.50000000 0.25962700 1.0
S S59 1 0.25962700 0.50000000 0.50000000 1.0
S S60 1 0.25000000 0.75000000 0.75000000 1.0
S S61 1 0.25000000 0.75000000 0.25000000 1.0
S S62 1 0.50000000 0.75962700 0.00000000 1.0
S S63 1 0.50000000 0.00000000 0.24037300 1.0
S S64 1 0.24037300 0.50000000 0.00000000 1.0
S S65 1 0.50000000 0.24037300 0.00000000 1.0
S S66 1 0.50000000 0.00000000 0.75962700 1.0
S S67 1 0.25962700 0.00000000 0.00000000 1.0
|
[
[
7.036490460070437,
4.975545850427317,
8.729341148482021
],
[
7.0364904600704365,
4.9755458504273165,
12.187552011517981
],
[
6.038190973726287,
2.1519285046313352,
10.458446580000002
],
[
4.041592001037987,
4.975545850427317,
10.458446580000002
],
[
1.0144254709539942,
0.7173113991628608,
5.215254291517982
],
[
1.0144254709539917,
0.7173113991628615,
1.7570434284820189
],
[
2.012724957298142,
3.5409287449588436,
3.4861488599999997
],
[
4.009323929986444,
0.7173113991628615,
3.486148860000001
],
[
4.0254579655122145,
2.8464286247950894,
6.972297720000001
],
[
6.038186948268321,
4.269642937192634,
10.45844658
],
[
2.012728982756107,
1.4232143123975434,
3.4861488599999997
],
[
3.057846557968147,
4.214837800450829,
5.296345600150441
],
[
4.993069373056281,
1.4780194491393497,
5.296345600150442
],
[
5.96068078060035,
4.214837800450829,
6.972297720000003
],
[
4.993069373056281,
1.4780194491393497,
8.64824983984956
],
[
3.057846557968147,
4.214837800450829,
8.64824983984956
],
[
2.0902351504240797,
1.4780194491393497,
6.97229772
]
] |
[
[
6.038186948268321,
0,
3.486148860000001
],
[
2.0127289827561072,
5.692857249590179,
3.4861488600000006
],
[
0,
0,
6.97229772
]
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
44,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.729875
| 0
| 0
| 225
| 225
|
[
"Co",
"Ru",
"S"
] |
mp-1187351
|
mp-1187351
|
TbHoIr2
|
# generated using pymatgen
data_TbHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85001430
_cell_length_b 4.85001430
_cell_length_c 4.85001430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoIr2
_chemical_formula_sum 'Tb1 Ho1 Ir2'
_cell_volume 80.67037194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85895600
_cell_length_b 6.85895600
_cell_length_c 6.85895600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoIr2
_chemical_formula_sum 'Tb4 Ho4 Ir8'
_cell_volume 322.68148787
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.800157061678534,
1.9800100467002886,
4.8500143
],
[
4.200235592517801,
2.970015070050433,
7.27502145
],
[
1.4000785308392667,
0.9900050233501434,
2.425007149999999
]
] |
[
[
4.200235592517801,
0,
2.4250071500000003
],
[
1.400078530839267,
3.960020093400577,
2.42500715
],
[
0,
0,
4.850014299999999
]
] |
[
65,
67,
77,
77
] |
[
1,
1,
1
] | -0.832367
| 0
| 0.011883
| 225
| 225
|
[
"Ho",
"Ir",
"Tb"
] |
mp-1183183
|
mp-1183183
|
AcY3
|
# generated using pymatgen
data_AcY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21299100
_cell_length_b 5.21299100
_cell_length_c 5.21299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcY3
_chemical_formula_sum 'Ac1 Y3'
_cell_volume 141.66446486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.50000000 0.50000000 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AcY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21299100
_cell_length_b 5.21299100
_cell_length_c 5.21299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcY3
_chemical_formula_sum 'Ac1 Y3'
_cell_volume 141.66446486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.59601818553349e-16,
2.6064955,
2.6064955
],
[
2.6064955,
0,
2.6064955
],
[
2.6064955,
2.6064955,
3.19203637106698e-16
]
] |
[
[
5.212991,
0,
3.19203637106698e-16
],
[
-3.19203637106698e-16,
5.212991,
3.19203637106698e-16
],
[
0,
0,
5.212991
]
] |
[
89,
39,
39,
39
] |
[
1,
1,
1
] | 0.05682
| 0
| 0.05682
| 221
| 221
|
[
"Ac",
"Y"
] |
mp-669509
|
mp-669509
|
Gd2S3
|
# generated using pymatgen
data_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229600
_cell_length_b 7.43110800
_cell_length_c 15.24843100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2S3
_chemical_formula_sum 'Gd8 S12'
_cell_volume 445.57922478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.12741300 0.20797400 1
Gd Gd1 1 0.75000000 0.87258700 0.79202600 1
Gd Gd2 1 0.75000000 0.37258700 0.70797400 1
Gd Gd3 1 0.25000000 0.62741300 0.29202600 1
Gd Gd4 1 0.25000000 0.26694900 0.95935800 1
Gd Gd5 1 0.25000000 0.76694900 0.54064200 1
Gd Gd6 1 0.75000000 0.73305100 0.04064200 1
Gd Gd7 1 0.75000000 0.23305100 0.45935800 1
S S8 1 0.75000000 0.12072600 0.06960700 1
S S9 1 0.25000000 0.66001800 0.71885800 1
S S10 1 0.25000000 0.16001800 0.78114200 1
S S11 1 0.25000000 0.01042900 0.39326800 1
S S12 1 0.25000000 0.87927400 0.93039300 1
S S13 1 0.75000000 0.62072600 0.43039300 1
S S14 1 0.75000000 0.48957100 0.89326800 1
S S15 1 0.75000000 0.33998200 0.28114200 1
S S16 1 0.75000000 0.83998200 0.21885800 1
S S17 1 0.75000000 0.98957100 0.60673200 1
S S18 1 0.25000000 0.51042900 0.10673200 1
S S19 1 0.25000000 0.37927400 0.56960700 1
|
# generated using pymatgen
data_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229600
_cell_length_b 7.43110800
_cell_length_c 15.24843100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2S3
_chemical_formula_sum 'Gd8 S12'
_cell_volume 445.57922478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.62741300 0.70797400 1.0
Gd Gd1 1 0.75000000 0.37258700 0.29202600 1.0
Gd Gd2 1 0.75000000 0.87258700 0.20797400 1.0
Gd Gd3 1 0.25000000 0.12741300 0.79202600 1.0
Gd Gd4 1 0.25000000 0.76694900 0.45935800 1.0
Gd Gd5 1 0.25000000 0.26694900 0.04064200 1.0
Gd Gd6 1 0.75000000 0.23305100 0.54064200 1.0
Gd Gd7 1 0.75000000 0.73305100 0.95935800 1.0
S S8 1 0.75000000 0.62072600 0.56960700 1.0
S S9 1 0.25000000 0.16001800 0.21885800 1.0
S S10 1 0.25000000 0.66001800 0.28114200 1.0
S S11 1 0.25000000 0.51042900 0.89326800 1.0
S S12 1 0.25000000 0.37927400 0.43039300 1.0
S S13 1 0.75000000 0.12072600 0.93039300 1.0
S S14 1 0.75000000 0.98957100 0.39326800 1.0
S S15 1 0.75000000 0.83998200 0.78114200 1.0
S S16 1 0.75000000 0.33998200 0.71885800 1.0
S S17 1 0.75000000 0.48957100 0.10673200 1.0
S S18 1 0.25000000 0.01042900 0.60673200 1.0
S S19 1 0.25000000 0.87927400 0.06960700 1.0
|
[
[
0.9830739999999999,
0.946819763604,
3.171277188794
],
[
2.9492219999999993,
6.484288236396,
12.077153811206001
],
[
2.949222,
2.768734236396,
10.795492688794
],
[
0.9830739999999997,
4.662373763604,
4.452938311206
],
[
0.9830739999999999,
1.983726849492,
14.628704267298001
],
[
0.9830739999999997,
5.699280849492,
8.243942232702
],
[
2.9492219999999993,
5.447381150508,
0.6197267327020005
],
[
2.949222,
1.731827150508,
7.0044887672980005
],
[
2.949222,
0.897127944408,
1.0613975366170003
],
[
0.9830739999999997,
4.904665039944,
10.961456611798
],
[
0.9830739999999999,
1.189111039944,
11.911189888202001
],
[
0.983074,
0.07749902533200001,
5.996719962508
],
[
0.9830739999999996,
6.533980055592,
14.187033463383
],
[
2.9492219999999993,
4.612681944408,
6.562817963383001
],
[
2.9492219999999993,
3.638054974668,
13.620935462508
],
[
2.949222,
2.526442960056,
4.286974388202
],
[
2.9492219999999993,
6.241996960056,
3.3372411117980003
],
[
2.9492219999999993,
7.353608974668,
9.251711037492
],
[
0.9830739999999998,
3.793053025332,
1.6274955374920002
],
[
0.9830739999999998,
2.818426055592,
8.685613036617
]
] |
[
[
3.932296,
0,
2.4078368548499703e-16
],
[
-4.550241313159144e-16,
7.431108,
4.550241313159144e-16
],
[
0,
0,
15.248431
]
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.375872
| 0.5661
| 0.005596
| 62
| 62
|
[
"Gd",
"S"
] |
mp-552191
|
mp-552191
|
Ba2TbBiO6
|
# generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16068044
_cell_length_b 6.16068044
_cell_length_c 6.19091539
_cell_angle_alpha 59.95777221
_cell_angle_beta 59.95777221
_cell_angle_gamma 60.04907847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbBiO6
_chemical_formula_sum 'Ba2 Tb1 Bi1 O6'
_cell_volume 166.10410358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75095600 0.75095600 0.24591100 1
Ba Ba1 1 0.24904400 0.24904400 0.75408900 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.71615000 0.22731200 0.78553900 1
O O5 1 0.77268800 0.28385000 0.21446100 1
O O6 1 0.22731200 0.71615000 0.78553900 1
O O7 1 0.74310500 0.74310500 0.70356400 1
O O8 1 0.25689500 0.25689500 0.29643600 1
O O9 1 0.28385000 0.77268800 0.21446100 1
|
# generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66797199
_cell_length_b 6.16525000
_cell_length_c 6.19091539
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.32615759
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbBiO6
_chemical_formula_sum 'Ba4 Tb2 Bi2 O12'
_cell_volume 332.20820651
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24904400 0.00000000 0.24591100 1.0
Ba Ba1 1 0.25095600 0.50000000 0.75408900 1.0
Ba Ba2 1 0.74904400 0.50000000 0.24591100 1.0
Ba Ba3 1 0.75095600 0.00000000 0.75408900 1.0
Tb Tb4 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb5 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.02826900 0.25558100 0.78553900 1.0
O O9 1 0.47173100 0.75558100 0.21446100 1.0
O O10 1 0.02826900 0.74441900 0.78553900 1.0
O O11 1 0.75689500 0.50000000 0.70356400 1.0
O O12 1 0.74310500 0.00000000 0.29643600 1.0
O O13 1 0.47173100 0.24441900 0.21446100 1.0
O O14 1 0.52826900 0.75558100 0.78553900 1.0
O O15 1 0.97173100 0.25558100 0.21446100 1.0
O O16 1 0.52826900 0.24441900 0.78553900 1.0
O O17 1 0.25689500 0.00000000 0.70356400 1.0
O O18 1 0.24310500 0.50000000 0.29643600 1.0
O O19 1 0.97173100 0.74441900 0.21446100 1.0
|
[
[
4.447175428284921,
1.2529311820772766,
-1.5342637786890359
],
[
-2.653396895203794,
3.7780319492460075,
4.626877016383617
],
[
2.6747276075303006,
0,
1.558104799764749
],
[
0.8968892665405639,
2.515481565661642,
-1.5396489905402062
],
[
-0.9405329772111305,
1.4280388848261143,
4.802310318069523
],
[
1.8574443997379457,
1.1435982913073581,
-0.2044192138995568
],
[
-0.0636658666568188,
3.8873648400159255,
3.297032451594137
],
[
1.476000250238787,
1.2924292736212948,
2.971385570785861
],
[
0.31777828284234033,
3.738533857701989,
0.12122766690871821
],
[
2.7343115102922586,
3.602924246497169,
-1.7096970803749434
]
] |
[
[
5.349455215060602,
0,
-3.055701619245494
],
[
-3.5556766819794743,
5.030963131323284,
-0.023596361834918637
],
[
0,
0,
6.1719112187749925
]
] |
[
56,
56,
65,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.826935
| 1.8275
| 0
| 12
| 12
|
[
"Ba",
"Bi",
"O",
"Tb"
] |
mp-7424
|
mp-7424
|
BPd2
|
# generated using pymatgen
data_BPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15963000
_cell_length_b 4.77228800
_cell_length_c 5.17238600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPd2
_chemical_formula_sum 'B2 Pd4'
_cell_volume 77.99267230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.50000000 0.50000000 0.50000000 1
B B1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.50000000 0.75401700 0.15582400 1
Pd Pd3 1 0.50000000 0.24598300 0.84417600 1
Pd Pd4 1 0.00000000 0.74598300 0.65582400 1
Pd Pd5 1 0.00000000 0.25401700 0.34417600 1
|
# generated using pymatgen
data_BPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15963000
_cell_length_b 4.77228800
_cell_length_c 5.17238600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPd2
_chemical_formula_sum 'B2 Pd4'
_cell_volume 77.99267230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.50000000 0.50000000 0.50000000 1.0
B B1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.75401700 0.15582400 1.0
Pd Pd3 1 0.50000000 0.24598300 0.84417600 1.0
Pd Pd4 1 0.00000000 0.74598300 0.65582400 1.0
Pd Pd5 1 0.00000000 0.25401700 0.34417600 1.0
|
[
[
1.5798149999999997,
2.386144,
2.5861930000000006
],
[
0,
0,
0
],
[
1.5798149999999997,
3.598386280896,
0.8059818760640003
],
[
1.579815,
1.173901719104,
4.366404123936
],
[
-2.1798992973594753e-16,
3.5600457191039996,
3.3921748760640003
],
[
-7.422843145451865e-17,
1.2122422808959998,
1.7802111239360001
]
] |
[
[
3.15963,
0,
1.9347153829949757e-16
],
[
-2.922183611904662e-16,
4.772288,
2.922183611904662e-16
],
[
0,
0,
5.172386
]
] |
[
5,
5,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.266145
| 0
| 0
| 58
| 58
|
[
"B",
"Pd"
] |
mp-1077978
|
mp-1077978
|
Ti3Se4
|
# generated using pymatgen
data_Ti3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03907478
_cell_length_b 7.03907478
_cell_length_c 6.51646170
_cell_angle_alpha 62.93815213
_cell_angle_beta 62.93815213
_cell_angle_gamma 29.08360221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Se4
_chemical_formula_sum 'Ti3 Se4'
_cell_volume 138.53188823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.25135000 0.25135000 0.70286400 1
Ti Ti2 1 0.74865000 0.74865000 0.29713600 1
Se Se3 1 0.36584200 0.36584200 0.96550400 1
Se Se4 1 0.63415800 0.63415800 0.03449600 1
Se Se5 1 0.11006000 0.11006000 0.55366100 1
Se Se6 1 0.88994000 0.88994000 0.44633900 1
|
# generated using pymatgen
data_Ti3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.62715201
_cell_length_b 3.53483000
_cell_length_c 6.51646170
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03487431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Se4
_chemical_formula_sum 'Ti6 Se8'
_cell_volume 277.06377696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.25135000 0.00000000 0.29713600 1.0
Ti Ti2 1 0.24865000 0.50000000 0.70286400 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.75135000 0.50000000 0.29713600 1.0
Ti Ti5 1 0.74865000 0.00000000 0.70286400 1.0
Se Se6 1 0.36584200 0.00000000 0.03449600 1.0
Se Se7 1 0.13415800 0.50000000 0.96550400 1.0
Se Se8 1 0.11006000 0.00000000 0.44633900 1.0
Se Se9 1 0.38994000 0.50000000 0.55366100 1.0
Se Se10 1 0.86584200 0.50000000 0.03449600 1.0
Se Se11 1 0.63415800 0.00000000 0.96550400 1.0
Se Se12 1 0.61006000 0.50000000 0.44633900 1.0
Se Se13 1 0.88994000 0.00000000 0.55366100 1.0
|
[
[
0,
0,
0
],
[
2.0210533649855758,
4.042754945130177,
0.7523045508755346
],
[
0.6315115873272371,
1.7090760565005465,
2.4345454771031996
],
[
1.427331675633782,
5.553415839398471,
-1.5365567819577477
],
[
1.2252332766790308,
0.19841516223225364,
4.723406809936484
],
[
2.619230867129191,
3.184564504193869,
3.0583435239878494
],
[
0.0333340851836215,
2.5672664974368553,
0.12850650399088687
]
] |
[
[
3.4215907120775517,
0,
-0.8875472658408797
],
[
-0.7690257597647389,
5.751831001630725,
-2.9646774861803857
],
[
0,
0,
7.03907478
]
] |
[
22,
22,
22,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.431279
| 0
| 0.052154
| 12
| 12
|
[
"Se",
"Ti"
] |
mp-864610
|
mp-864610
|
Nd2MgAl
|
# generated using pymatgen
data_Nd2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36475410
_cell_length_b 5.36475410
_cell_length_c 5.36475410
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgAl
_chemical_formula_sum 'Nd2 Mg1 Al1'
_cell_volume 109.17783098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58690801
_cell_length_b 7.58690801
_cell_length_c 7.58690801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgAl
_chemical_formula_sum 'Nd8 Mg4 Al4'
_cell_volume 436.71132514
_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 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5486711118855734,
1.095075845041999,
2.682377049999998
],
[
4.646013335656721,
3.285227535125999,
8.047131149999998
],
[
0,
0,
0
],
[
3.097342223771148,
2.1901516900839986,
5.364754099999997
]
] |
[
[
4.646013335656722,
0,
2.682377049999999
],
[
1.5486711118855732,
4.380303380168,
2.682377049999999
],
[
0,
0,
5.364754099999999
]
] |
[
60,
60,
12,
13
] |
[
1,
1,
1
] | -0.252977
| 0
| 0
| 225
| 225
|
[
"Nd",
"Mg",
"Al"
] |
mp-7074
|
mp-7074
|
NaSc(SiO3)2
|
# generated using pymatgen
data_NaSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77819937
_cell_length_b 6.77819937
_cell_length_c 5.42133879
_cell_angle_alpha 77.10823919
_cell_angle_beta 77.10823919
_cell_angle_gamma 84.95283882
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSc(SiO3)2
_chemical_formula_sum 'Na2 Sc2 Si4 O12'
_cell_volume 236.48799885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30025600 0.69974400 0.25000000 1
Na Na1 1 0.69974400 0.30025600 0.75000000 1
Sc Sc2 1 0.89443000 0.10557000 0.25000000 1
Sc Sc3 1 0.10557000 0.89443000 0.75000000 1
Si Si4 1 0.37709200 0.20374000 0.25524800 1
Si Si5 1 0.20374000 0.37709200 0.75524800 1
Si Si6 1 0.79626000 0.62290800 0.24475200 1
Si Si7 1 0.62290800 0.79626000 0.74475200 1
O O8 1 0.35324100 0.34519600 0.47577700 1
O O9 1 0.65480400 0.64675900 0.02422300 1
O O10 1 0.64675900 0.65480400 0.52422300 1
O O11 1 0.34519600 0.35324100 0.97577700 1
O O12 1 0.60727400 0.11357500 0.19603500 1
O O13 1 0.88642500 0.39272600 0.30396500 1
O O14 1 0.39272600 0.88642500 0.80396500 1
O O15 1 0.11357500 0.60727400 0.69603500 1
O O16 1 0.03941100 0.19700400 0.85448900 1
O O17 1 0.80299600 0.96058900 0.64551100 1
O O18 1 0.96058900 0.80299600 0.14551100 1
O O19 1 0.19700400 0.03941100 0.35448900 1
|
# generated using pymatgen
data_NaSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99859400
_cell_length_b 9.15445600
_cell_length_c 5.42133879
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.60777679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSc(SiO3)2
_chemical_formula_sum 'Na4 Sc4 Si8 O24'
_cell_volume 472.97599793
_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 0.69974400 0.75000000 1.0
Na Na1 1 0.00000000 0.30025600 0.25000000 1.0
Na Na2 1 0.50000000 0.19974400 0.75000000 1.0
Na Na3 1 0.50000000 0.80025600 0.25000000 1.0
Sc Sc4 1 0.00000000 0.10557000 0.75000000 1.0
Sc Sc5 1 0.00000000 0.89443000 0.25000000 1.0
Sc Sc6 1 0.50000000 0.60557000 0.75000000 1.0
Sc Sc7 1 0.50000000 0.39443000 0.25000000 1.0
Si Si8 1 0.79041600 0.41332400 0.74475200 1.0
Si Si9 1 0.79041600 0.58667600 0.24475200 1.0
Si Si10 1 0.20958400 0.41332400 0.75524800 1.0
Si Si11 1 0.20958400 0.58667600 0.25524800 1.0
Si Si12 1 0.29041600 0.91332400 0.74475200 1.0
Si Si13 1 0.29041600 0.08667600 0.24475200 1.0
Si Si14 1 0.70958400 0.91332400 0.75524800 1.0
Si Si15 1 0.70958400 0.08667600 0.25524800 1.0
O O16 1 0.84921850 0.49597750 0.52422300 1.0
O O17 1 0.15078150 0.49597750 0.97577700 1.0
O O18 1 0.15078150 0.50402250 0.47577700 1.0
O O19 1 0.84921850 0.50402250 0.02422300 1.0
O O20 1 0.86042450 0.25315050 0.80396500 1.0
O O21 1 0.13957550 0.25315050 0.69603500 1.0
O O22 1 0.13957550 0.74684950 0.19603500 1.0
O O23 1 0.86042450 0.74684950 0.30396500 1.0
O O24 1 0.61820750 0.57879650 0.14551100 1.0
O O25 1 0.38179250 0.57879650 0.35448900 1.0
O O26 1 0.38179250 0.42120350 0.85448900 1.0
O O27 1 0.61820750 0.42120350 0.64551100 1.0
O O28 1 0.34921850 0.99597750 0.52422300 1.0
O O29 1 0.65078150 0.99597750 0.97577700 1.0
O O30 1 0.65078150 0.00402250 0.47577700 1.0
O O31 1 0.34921850 0.00402250 0.02422300 1.0
O O32 1 0.36042450 0.75315050 0.80396500 1.0
O O33 1 0.63957550 0.75315050 0.69603500 1.0
O O34 1 0.63957550 0.24684950 0.19603500 1.0
O O35 1 0.36042450 0.24684950 0.30396500 1.0
O O36 1 0.11820750 0.07879650 0.14551100 1.0
O O37 1 0.88179250 0.07879650 0.35448900 1.0
O O38 1 0.88179250 0.92120350 0.85448900 1.0
O O39 1 0.11820750 0.92120350 0.64551100 1.0
|
[
[
4.388347077147052,
1.98229088656138,
5.829217982454836
],
[
2.311242133860157,
4.619711693108568,
2.7548527970540713
],
[
5.229046572146375,
5.905029167334193,
2.1561041038163986
],
[
1.470542638860834,
0.6969734123357562,
6.427966675692509
],
[
5.062411367542744,
5.256910574087994,
5.597836044221366
],
[
2.1747925028870037,
4.112440222897049,
6.064700455267506
],
[
4.524796708120204,
2.4895623567729004,
2.519370324241402
],
[
1.6371778434644644,
1.3450920055819557,
2.986234735287541
],
[
3.6968384057653108,
4.323017697178201,
5.408408421717957
],
[
5.6564760437547,
2.332097993245192,
3.730706404429064
],
[
3.002750805241897,
2.2789848824917467,
3.175662357790949
],
[
1.0431131672525085,
4.269904586424756,
4.853364375079843
],
[
5.502908269068809,
5.852180136683935,
4.163004819008766
],
[
4.537560233884037,
4.009224514566489,
1.9738540221636995
],
[
1.1966809419383986,
0.7498224429860136,
4.421065960500141
],
[
2.162028977123171,
2.5927780651034604,
6.610216757345207
],
[
1.9051424425308474,
5.30138166346465,
7.165907277707226
],
[
1.9291253845950986,
0.2601915236673722,
1.7876076258385223
],
[
4.7944467684763605,
1.3006209162052984,
1.4181635018016818
],
[
4.77046382641211,
6.341811056002577,
6.796463153670385
]
] |
[
[
5.284684662845687,
0,
1.2095545834075594
],
[
1.4149045481615206,
6.602002579669949,
0.5963168261013477
],
[
0,
0,
6.77819937
]
] |
[
11,
11,
21,
21,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.319747
| 4.9446
| 0
| 15
| 15
|
[
"Na",
"O",
"Sc",
"Si"
] |
mp-978846
|
mp-978846
|
SnI2
|
# generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63070600
_cell_length_b 7.63070600
_cell_length_c 4.69576000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn2 I4'
_cell_volume 273.42318274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.29852100 0.29852100 0.00000000 1
I I3 1 0.70147900 0.70147900 0.00000000 1
I I4 1 0.20147900 0.79852100 0.50000000 1
I I5 1 0.79852100 0.20147900 0.50000000 1
|
# generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63070600
_cell_length_b 7.63070600
_cell_length_c 4.69576000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI2
_chemical_formula_sum 'Sn2 I4'
_cell_volume 273.42318274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
I I2 1 0.29852100 0.29852100 0.00000000 1.0
I I3 1 0.70147900 0.70147900 0.00000000 1.0
I I4 1 0.79852100 0.20147900 0.50000000 1.0
I I5 1 0.20147900 0.79852100 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3478799999999995,
3.8153529999999996,
3.8153530000000004
],
[
-1.3948273836181942e-16,
2.2779259858259993,
2.2779259858259997
],
[
-3.277632455449056e-16,
5.352780014174,
5.352780014174
],
[
2.34788,
1.5374270141739996,
6.093278985825999
],
[
2.3478799999999995,
6.093278985825999,
1.5374270141740003
]
] |
[
[
4.69576,
0,
2.875323726782088e-16
],
[
-4.672459839067251e-16,
7.630706,
4.672459839067251e-16
],
[
0,
0,
7.630706
]
] |
[
50,
50,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.738619
| 1.4398
| 0.006131
| 136
| 136
|
[
"Sn",
"I"
] |
mp-1178612
|
mp-1178612
|
ZnSiO3
|
# generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55239864
_cell_length_b 7.55239864
_cell_length_c 7.55239864
_cell_angle_alpha 137.09853607
_cell_angle_beta 102.27344978
_cell_angle_gamma 93.14694167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiO3
_chemical_formula_sum 'Zn4 Si4 O12'
_cell_volume 271.80308299
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.29082800 0.54082800 0.25000000 1
Zn Zn1 1 0.70917200 0.95917200 0.25000000 1
Zn Zn2 1 0.70917200 0.45917200 0.75000000 1
Zn Zn3 1 0.29082800 0.04082800 0.75000000 1
Si Si4 1 0.13868400 0.41907100 0.71961400 1
Si Si5 1 0.86131600 0.58092900 0.28038600 1
Si Si6 1 0.69945700 0.91907100 0.78038600 1
Si Si7 1 0.30054300 0.08092900 0.21961400 1
O O8 1 0.18710100 0.25000000 0.43710100 1
O O9 1 0.81289900 0.25000000 0.06289900 1
O O10 1 0.81289900 0.75000000 0.56289900 1
O O11 1 0.18710100 0.75000000 0.93710100 1
O O12 1 0.31894200 0.20515600 0.11378600 1
O O13 1 0.68105800 0.79484400 0.88621400 1
O O14 1 0.09137000 0.70515600 0.38621400 1
O O15 1 0.90863000 0.29484400 0.61378600 1
O O16 1 0.50809000 0.12159900 0.38649100 1
O O17 1 0.49191000 0.87840100 0.61350900 1
O O18 1 0.73510800 0.62159900 0.11350900 1
O O19 1 0.26489200 0.37840100 0.88649100 1
|
# generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52384000
_cell_length_b 9.47771800
_cell_length_c 10.38339800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiO3
_chemical_formula_sum 'Zn8 Si8 O24'
_cell_volume 543.60616606
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.00000000 0.29082800 1.0
Zn Zn1 1 0.25000000 0.00000000 0.70917200 1.0
Zn Zn2 1 0.75000000 0.00000000 0.70917200 1.0
Zn Zn3 1 0.75000000 0.00000000 0.29082800 1.0
Zn Zn4 1 0.75000000 0.50000000 0.79082800 1.0
Zn Zn5 1 0.75000000 0.50000000 0.20917200 1.0
Zn Zn6 1 0.25000000 0.50000000 0.20917200 1.0
Zn Zn7 1 0.25000000 0.50000000 0.79082800 1.0
Si Si8 1 0.00000000 0.71961350 0.41907050 1.0
Si Si9 1 0.00000000 0.28038650 0.58092950 1.0
Si Si10 1 0.50000000 0.28038650 0.41907050 1.0
Si Si11 1 0.50000000 0.71961350 0.58092950 1.0
Si Si12 1 0.50000000 0.21961350 0.91907050 1.0
Si Si13 1 0.50000000 0.78038650 0.08092950 1.0
Si Si14 1 0.00000000 0.78038650 0.91907050 1.0
Si Si15 1 0.00000000 0.21961350 0.08092950 1.0
O O16 1 0.75000000 0.68710100 0.50000000 1.0
O O17 1 0.75000000 0.31289900 0.50000000 1.0
O O18 1 0.25000000 0.31289900 0.50000000 1.0
O O19 1 0.25000000 0.68710100 0.50000000 1.0
O O20 1 0.00000000 0.11378600 0.20515600 1.0
O O21 1 0.00000000 0.88621400 0.79484400 1.0
O O22 1 0.50000000 0.88621400 0.20515600 1.0
O O23 1 0.50000000 0.11378600 0.79484400 1.0
O O24 1 0.50000000 0.88649100 0.62159900 1.0
O O25 1 0.50000000 0.11350900 0.37840100 1.0
O O26 1 0.00000000 0.11350900 0.62159900 1.0
O O27 1 0.00000000 0.88649100 0.37840100 1.0
O O28 1 0.25000000 0.18710100 0.00000000 1.0
O O29 1 0.25000000 0.81289900 0.00000000 1.0
O O30 1 0.75000000 0.81289900 0.00000000 1.0
O O31 1 0.75000000 0.18710100 0.00000000 1.0
O O32 1 0.50000000 0.61378600 0.70515600 1.0
O O33 1 0.50000000 0.38621400 0.29484400 1.0
O O34 1 0.00000000 0.38621400 0.70515600 1.0
O O35 1 0.00000000 0.61378600 0.29484400 1.0
O O36 1 0.00000000 0.38649100 0.12159900 1.0
O O37 1 0.00000000 0.61350900 0.87840100 1.0
O O38 1 0.50000000 0.61350900 0.12159900 1.0
O O39 1 0.50000000 0.38649100 0.87840100 1.0
|
[
[
1.8669937521835884,
4.96426711886171,
6.576980214298206
],
[
3.040266584746931,
2.035821884739264,
3.5909262941090634
],
[
5.610874944498876,
2.035821884739264,
4.600963297280289
],
[
4.437602111935535,
4.96426711886171,
7.587017217469432
],
[
2.856794085819676,
2.103827749409247,
7.834067231524196
],
[
4.62107461086279,
4.896261254191726,
3.3438762800543005
],
[
6.737736589334725,
6.029281660136573,
5.509228119410079
],
[
0.7401321073477413,
0.9708073434644011,
5.668715392168417
],
[
4.293102461210006,
1.3097236526627458,
7.954778011645443
],
[
5.755374595224405,
5.690365350938229,
4.233202503104279
],
[
3.184766235472458,
5.690365350938229,
3.223165499933052
],
[
1.722494101458061,
1.3097236526627456,
6.944741008474217
],
[
3.1779035433303084,
6.360490871341952,
7.0168308079131085
],
[
4.299965153352158,
0.6395981322590205,
4.161112703665387
],
[
5.216755339331771,
4.767466616614472,
9.38022205898818
],
[
2.2611133573506943,
2.2326223869865016,
1.797721452590317
],
[
1.2441272274137412,
1.8542675763418688,
4.386015782705951
],
[
6.2337414692687245,
5.145821427259104,
6.791927728872544
],
[
4.345197645720812,
3.4434137817613553,
4.045993135961393
],
[
3.132671050961654,
3.5566752218396185,
7.131950375617102
]
] |
[
[
5.141216719503891,
0,
2.020074006342452
],
[
2.3366519771785743,
7.000089003600974,
1.6054708644774691
],
[
0,
0,
7.552398640758575
]
] |
[
30,
30,
30,
30,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.656471
| 3.5718
| 0.03667
| 72
| 72
|
[
"O",
"Si",
"Zn"
] |
mp-865469
|
mp-865469
|
Ti2MnRu
|
# generated using pymatgen
data_Ti2MnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29560440
_cell_length_b 4.29560440
_cell_length_c 4.29560440
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnRu
_chemical_formula_sum 'Ti2 Mn1 Ru1'
_cell_volume 56.04770545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2MnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07490200
_cell_length_b 6.07490200
_cell_length_c 6.07490200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnRu
_chemical_formula_sum 'Ti8 Mn4 Ru4'
_cell_volume 224.19082191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.7201025350082113,
2.630509729213573,
6.443406599999999
],
[
1.2400341783360707,
0.876836576404525,
2.147802200000001
],
[
2.4800683566721404,
1.7536731528090492,
4.2956044
],
[
0,
0,
0
]
] |
[
[
3.7201025350082118,
0,
2.1478021999999997
],
[
1.24003417833607,
3.5073463056180967,
2.1478021999999997
],
[
0,
0,
4.2956044
]
] |
[
22,
22,
25,
44
] |
[
1,
1,
1
] | -0.50478
| 0
| 0
| 225
| 225
|
[
"Ti",
"Mn",
"Ru"
] |
mp-864984
|
mp-864984
|
MnV3
|
# generated using pymatgen
data_MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14486479
_cell_length_b 4.14486479
_cell_length_c 4.14486479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV3
_chemical_formula_sum 'Mn1 V3'
_cell_volume 50.35192817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.25000000 0.25000000 0.25000000 1
V V2 1 0.75000000 0.75000000 0.75000000 1
V V3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86172400
_cell_length_b 5.86172400
_cell_length_c 5.86172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV3
_chemical_formula_sum 'Mn4 V12'
_cell_volume 201.40771269
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.75000000 0.25000000 0.75000000 1.0
V V5 1 0.75000000 0.25000000 0.25000000 1.0
V V6 1 0.00000000 0.50000000 0.00000000 1.0
V V7 1 0.75000000 0.75000000 0.25000000 1.0
V V8 1 0.75000000 0.75000000 0.75000000 1.0
V V9 1 0.00000000 0.00000000 0.50000000 1.0
V V10 1 0.25000000 0.25000000 0.25000000 1.0
V V11 1 0.25000000 0.25000000 0.75000000 1.0
V V12 1 0.50000000 0.50000000 0.50000000 1.0
V V13 1 0.25000000 0.75000000 0.75000000 1.0
V V14 1 0.25000000 0.75000000 0.25000000 1.0
V V15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.589558203391652,
2.5382009470820384,
6.2172971850000005
],
[
1.1965194011305509,
0.8460669823606796,
2.0724323950000008
],
[
2.3930388022611013,
1.69213396472136,
4.144864790000001
]
] |
[
[
3.589558203391652,
0,
2.0724323950000003
],
[
1.1965194011305509,
3.384267929442717,
2.0724323950000003
],
[
0,
0,
4.14486479
]
] |
[
25,
23,
23,
23
] |
[
1,
1,
1
] | -0.146565
| 0
| 0
| 225
| 225
|
[
"Mn",
"V"
] |
mp-1186526
|
mp-1186526
|
Pm3Pr
|
# generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38994739
_cell_length_b 6.38994739
_cell_length_c 6.38994739
_cell_angle_alpha 132.13062071
_cell_angle_beta 132.13062071
_cell_angle_gamma 70.02280376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Pr
_chemical_formula_sum 'Pm3 Pr1'
_cell_volume 140.68741142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Pm Pm1 1 0.25000000 0.75000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18474000
_cell_length_b 5.18474000
_cell_length_c 10.46721801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Pr
_chemical_formula_sum 'Pm6 Pr2'
_cell_volume 281.37482333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pm Pm4 1 0.50000000 0.00000000 0.25000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr6 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.3207640747550338,
1.161504109198766,
1.0915503597307386
],
[
0.48449940681380416,
3.4845123275962973,
1.0915503598505927
],
[
1.902631740784419,
2.323008218397532,
-2.1034233352093343
],
[
0,
0,
0
]
] |
[
[
4.738896408725649,
0,
-2.103423335329189
],
[
-0.9336329271568109,
4.646016436795063,
-2.103423335089479
],
[
0,
0,
6.389947389999999
]
] |
[
61,
61,
61,
59
] |
[
1,
1,
1
] | 0.014115
| 0
| 0.014115
| 139
| 139
|
[
"Pm",
"Pr"
] |
mp-1213733
|
mp-1213733
|
CrMoO4
|
# generated using pymatgen
data_CrMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13097000
_cell_length_b 4.62488547
_cell_length_c 4.63386899
_cell_angle_alpha 91.24183281
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrMoO4
_chemical_formula_sum 'Cr1 Mo1 O4'
_cell_volume 67.08441296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.00000000 1
Mo Mo1 1 0.50000000 0.00000000 0.50000000 1
O O2 1 0.50000000 0.70051800 0.19948300 1
O O3 1 0.50000000 0.29948200 0.80051700 1
O O4 1 0.00000000 0.19655600 0.30472300 1
O O5 1 0.00000000 0.80344400 0.69527700 1
|
# generated using pymatgen
data_CrMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47559891
_cell_length_b 6.61749451
_cell_length_c 3.13097000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrMoO4
_chemical_formula_sum 'Cr2 Mo2 O8'
_cell_volume 134.16907864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.70000050 0.50000000 0.50000000 1.0
O O5 1 0.79999950 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.19591650 0.00000000 1.0
O O7 1 0.00000000 0.30408350 0.00000000 1.0
O O8 1 0.20000050 0.00000000 0.50000000 1.0
O O9 1 0.29999950 0.50000000 0.50000000 1.0
O O10 1 0.00000000 0.69591650 0.00000000 1.0
O O11 1 0.50000000 0.80408350 0.00000000 1.0
|
[
[
-1.4156302246931336e-16,
2.3118996035081305,
-0.05011612468286629
],
[
1.565485,
0,
2.316934495
],
[
1.5654849999999998,
3.239054572900617,
0.8541635928709858
],
[
1.565485,
1.384744634115644,
3.679473147763282
],
[
-5.565012288895671e-17,
0.9088354769342882,
1.392345210233439
],
[
-2.2747592204967e-16,
3.714963730081973,
3.1412915304008284
]
] |
[
[
3.13097,
0,
1.9171661943631942e-16
],
[
-2.831260449386267e-16,
4.623799207016261,
-0.10023224936573258
],
[
0,
0,
4.63386899
]
] |
[
24,
42,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.166949
| 0
| 0
| 65
| 65
|
[
"Cr",
"Mo",
"O"
] |
mp-20294
|
mp-20294
|
CeIn5Rh
|
# generated using pymatgen
data_CeIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70935800
_cell_length_b 4.70935800
_cell_length_c 7.59267900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeIn5Rh
_chemical_formula_sum 'Ce1 In5 Rh1'
_cell_volume 168.39083554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69681200 1
In In3 1 0.00000000 0.50000000 0.30318800 1
In In4 1 0.50000000 0.00000000 0.30318800 1
In In5 1 0.00000000 0.50000000 0.69681200 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70935800
_cell_length_b 4.70935800
_cell_length_c 7.59267900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeIn5Rh
_chemical_formula_sum 'Ce1 In5 Rh1'
_cell_volume 168.39083554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69681200 1.0
In In3 1 0.00000000 0.50000000 0.30318800 1.0
In In4 1 0.50000000 0.00000000 0.30318800 1.0
In In5 1 0.00000000 0.50000000 0.69681200 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.354679,
2.354679,
2.8836501003694906e-16
],
[
2.354679,
0,
5.290669839348
],
[
-1.4418250501847453e-16,
2.354679,
2.3020091606520006
],
[
2.354679,
0,
2.3020091606520006
],
[
-1.4418250501847453e-16,
2.354679,
5.290669839348
],
[
0,
0,
3.7963395
]
] |
[
[
4.709358,
0,
2.8836501003694906e-16
],
[
-2.8836501003694906e-16,
4.709358,
2.8836501003694906e-16
],
[
0,
0,
7.592679
]
] |
[
58,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.426978
| 0
| 0
| 123
| 123
|
[
"Ce",
"In",
"Rh"
] |
mp-1224645
|
mp-1224645
|
GdDyAl4
|
# generated using pymatgen
data_GdDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57595558
_cell_length_b 5.57595558
_cell_length_c 5.57595558
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDyAl4
_chemical_formula_sum 'Gd1 Dy1 Al4'
_cell_volume 122.58657677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62507100 0.62507100 0.12478800 1
Al Al3 1 0.62507100 0.12478800 0.62507100 1
Al Al4 1 0.12478800 0.62507100 0.62507100 1
Al Al5 1 0.62507100 0.62507100 0.62507100 1
|
# generated using pymatgen
data_GdDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88559200
_cell_length_b 7.88559200
_cell_length_c 7.88559200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDyAl4
_chemical_formula_sum 'Gd4 Dy4 Al16'
_cell_volume 490.34630789
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy6 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.62507067 0.12507067 0.87492933 1.0
Al Al9 1 0.87492933 0.87492933 0.37492933 1.0
Al Al10 1 0.87492933 0.12507067 0.62507067 1.0
Al Al11 1 0.62507067 0.87492933 0.12507067 1.0
Al Al12 1 0.62507067 0.62507067 0.37492933 1.0
Al Al13 1 0.87492933 0.37492933 0.87492933 1.0
Al Al14 1 0.87492933 0.62507067 0.12507067 1.0
Al Al15 1 0.62507067 0.37492933 0.62507067 1.0
Al Al16 1 0.12507067 0.12507067 0.37492933 1.0
Al Al17 1 0.37492933 0.87492933 0.87492933 1.0
Al Al18 1 0.37492933 0.12507067 0.12507067 1.0
Al Al19 1 0.12507067 0.87492933 0.62507067 1.0
Al Al20 1 0.12507067 0.62507067 0.87492933 1.0
Al Al21 1 0.37492933 0.37492933 0.37492933 1.0
Al Al22 1 0.37492933 0.62507067 0.62507067 1.0
Al Al23 1 0.12507067 0.37492933 0.12507067 1.0
|
[
[
0,
0,
0
],
[
4.8289191826535935,
3.4145614998561564,
8.36393337
],
[
3.219282674381851,
3.984620265882809,
5.57595558
],
[
2.414007282563355,
1.706957504772759,
4.181177687285429
],
[
2.4140072825633547,
1.7069575047727583,
6.97073347271457
],
[
4.829833458018843,
1.7069575047727583,
5.57595558
]
] |
[
[
4.8289191826535935,
0,
2.7879777900000007
],
[
1.609639727551198,
4.5527486664748755,
2.7879777900000002
],
[
0,
0,
5.57595558
]
] |
[
64,
66,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.520327
| 0
| 0.003588
| 216
| 216
|
[
"Al",
"Dy",
"Gd"
] |
mp-9497
|
mp-9497
|
Pr2C(NO)2
|
# generated using pymatgen
data_Pr2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96289994
_cell_length_b 3.96289994
_cell_length_c 8.40891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2C(NO)2
_chemical_formula_sum 'Pr2 C1 N2 O2'
_cell_volume 114.36592765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.81882800 1
Pr Pr1 1 0.33333300 0.66666700 0.18117200 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.35280100 1
N N4 1 0.00000000 0.00000000 0.64719900 1
O O5 1 0.66666700 0.33333300 0.10370900 1
O O6 1 0.33333300 0.66666700 0.89629100 1
|
# generated using pymatgen
data_Pr2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96289994
_cell_length_b 3.96289994
_cell_length_c 8.40891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2C(NO)2
_chemical_formula_sum 'Pr2 C1 N2 O2'
_cell_volume 114.36592661
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666667 0.33333333 0.81882800 1.0
Pr Pr1 1 0.33333333 0.66666667 0.18117200 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.35280100 1.0
N N4 1 0.00000000 0.00000000 0.64719900 1.0
O O5 1 0.66666667 0.33333333 0.10370900 1.0
O O6 1 0.33333333 0.66666667 0.89629100 1.0
|
[
[
1.0375811320168268e-15,
2.2879813350265636,
1.5234594048640007
],
[
1.9814500014470864,
1.1439906675132816,
6.885452595136002
],
[
0,
0,
4.204456
],
[
0,
0,
5.442239437488001
],
[
0,
0,
2.9666725625120005
],
[
1.0375811320168268e-15,
2.2879813350265636,
7.536832145392001
],
[
1.9814500014470864,
1.1439906675132816,
0.8720798546080013
]
] |
[
[
3.962900002894171,
0,
1.1225982056943109e-15
],
[
-1.981450001447084,
3.431972002539845,
2.426576363431119e-16
],
[
0,
0,
8.408912
]
] |
[
59,
59,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] | -2.350124
| 3.8091
| 0
| 164
| 164
|
[
"C",
"N",
"O",
"Pr"
] |
mp-752595
|
mp-752595
|
Li2Fe3(CoO4)3
|
# generated using pymatgen
data_Li2Fe3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85011900
_cell_length_b 5.97753623
_cell_length_c 6.71085889
_cell_angle_alpha 105.18809406
_cell_angle_beta 103.27992519
_cell_angle_gamma 90.03682628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3(CoO4)3
_chemical_formula_sum 'Li2 Fe3 Co3 O12'
_cell_volume 219.95830958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68623100 0.68192800 0.68132700 1
Li Li1 1 0.31376900 0.31807200 0.31867300 1
Fe Fe2 1 0.83299000 0.84598700 0.32549500 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Fe Fe4 1 0.16701000 0.15401300 0.67450500 1
Co Co5 1 0.33397200 0.83359300 0.33067800 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.66602800 0.16640700 0.66932200 1
O O8 1 0.24466300 0.72712300 0.02983400 1
O O9 1 0.75570100 0.70955100 0.00726300 1
O O10 1 0.42796800 0.93214500 0.63710300 1
O O11 1 0.09123100 0.60650900 0.30141400 1
O O12 1 0.89326300 0.94235000 0.64560000 1
O O13 1 0.56802200 0.61235400 0.31571000 1
O O14 1 0.43197800 0.38764600 0.68429000 1
O O15 1 0.10673700 0.05765000 0.35440000 1
O O16 1 0.90876900 0.39349100 0.69858600 1
O O17 1 0.57203200 0.06785500 0.36289700 1
O O18 1 0.24429900 0.29044900 0.99273700 1
O O19 1 0.75533700 0.27287700 0.97016600 1
|
# generated using pymatgen
data_Li2Fe3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85011900
_cell_length_b 5.97753623
_cell_length_c 6.71085889
_cell_angle_alpha 105.18809406
_cell_angle_beta 103.27992519
_cell_angle_gamma 90.03682628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3(CoO4)3
_chemical_formula_sum 'Li2 Fe3 Co3 O12'
_cell_volume 219.95830929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68623100 0.68192800 0.68132700 1.0
Li Li1 1 0.31376900 0.31807200 0.31867300 1.0
Fe Fe2 1 0.83299000 0.84598700 0.32549500 1.0
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.16701000 0.15401300 0.67450500 1.0
Co Co5 1 0.33397200 0.83359300 0.33067800 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.66602800 0.16640700 0.66932200 1.0
O O8 1 0.24466300 0.72712300 0.02983400 1.0
O O9 1 0.75570100 0.70955100 0.00726300 1.0
O O10 1 0.42796800 0.93214500 0.63710300 1.0
O O11 1 0.09123100 0.60650900 0.30141400 1.0
O O12 1 0.89326300 0.94235000 0.64560000 1.0
O O13 1 0.56802200 0.61235400 0.31571000 1.0
O O14 1 0.43197800 0.38764600 0.68429000 1.0
O O15 1 0.10673700 0.05765000 0.35440000 1.0
O O16 1 0.90876900 0.39349100 0.69858600 1.0
O O17 1 0.57203200 0.06785500 0.36289700 1.0
O O18 1 0.24429900 0.29044900 0.99273700 1.0
O O19 1 0.75533700 0.27287700 0.97016600 1.0
|
[
[
3.6524369512421297,
3.9256129208644817,
2.5821849633088076
],
[
1.6676804681446804,
1.8310254938427628,
1.2188037951713597
],
[
4.426749372111938,
4.870041262542938,
-0.25989561431057523
],
[
2.6600587096934047,
2.878319207353622,
-1.4549350657599163
],
[
0.8933680472748723,
0.8865971521643069,
4.060884372790743
],
[
1.5901288454857876,
4.798693486031056,
0.4648884725819497
],
[
-0.18678299080869679,
2.878319207353622,
-0.7830233075486507
],
[
3.7299885739010215,
0.9579449286761884,
3.3361002858982176
],
[
1.1214052446883072,
4.185784194017176,
-1.2672806417836207
],
[
4.037658123999674,
4.08462854379394,
-2.0779777488548583
],
[
2.0884966358262216,
5.366021715077284,
2.240612346689478
],
[
0.29286930041223075,
3.4914530082656756,
0.9503270917676669
],
[
4.733926813054067,
5.424768210099372,
1.6563786458969183
],
[
3.0053828096978723,
3.5251005597996397,
0.3963890297752481
],
[
2.3147346096889376,
2.231537854907604,
3.4045997287049192
],
[
0.5861906063327429,
0.33187020460787264,
2.1446101125832486
],
[
5.027248118974579,
2.265185406441568,
2.8506616667125004
],
[
3.2316207835605884,
0.39061669962996004,
1.5603764117906893
],
[
1.2824592953871354,
1.6720098709133044,
5.878966507335026
],
[
4.198712174698502,
1.5708542206900686,
5.068269400263788
]
] |
[
[
5.693683401004203,
0,
-1.3438235164225312
],
[
-0.37356598161739357,
5.756638414707244,
-1.5660466150973014
],
[
0,
0,
6.71085889
]
] |
[
3,
3,
26,
26,
26,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.452905
| 0
| 0.073743
| 2
| 2
|
[
"Co",
"Fe",
"Li",
"O"
] |
mp-22803
|
mp-22803
|
Cr2CuS4
|
# generated using pymatgen
data_Cr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96014821
_cell_length_b 6.96014821
_cell_length_c 6.96014821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuS4
_chemical_formula_sum 'Cr4 Cu2 S8'
_cell_volume 238.41878240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.12500000 1
Cr Cr1 1 0.62500000 0.12500000 0.12500000 1
Cr Cr2 1 0.12500000 0.12500000 0.62500000 1
Cr Cr3 1 0.12500000 0.62500000 0.12500000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.36712200 0.36712200 0.36712200 1
S S7 1 0.35136700 0.88287800 0.88287800 1
S S8 1 0.88287800 0.88287800 0.35136700 1
S S9 1 0.88287800 0.35136700 0.88287800 1
S S10 1 0.36712200 0.36712200 0.89863300 1
S S11 1 0.36712200 0.89863300 0.36712200 1
S S12 1 0.88287800 0.88287800 0.88287800 1
S S13 1 0.89863300 0.36712200 0.36712200 1
|
# generated using pymatgen
data_Cr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84313599
_cell_length_b 9.84313599
_cell_length_c 9.84313599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuS4
_chemical_formula_sum 'Cr16 Cu8 S32'
_cell_volume 953.67512805
_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
Cr Cr0 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr1 1 0.37500000 0.12500000 0.87500000 1.0
Cr Cr2 1 0.12500000 0.37500000 0.87500000 1.0
Cr Cr3 1 0.37500000 0.37500000 0.62500000 1.0
Cr Cr4 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr5 1 0.37500000 0.62500000 0.37500000 1.0
Cr Cr6 1 0.12500000 0.87500000 0.37500000 1.0
Cr Cr7 1 0.37500000 0.87500000 0.12500000 1.0
Cr Cr8 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr9 1 0.87500000 0.12500000 0.37500000 1.0
Cr Cr10 1 0.62500000 0.37500000 0.37500000 1.0
Cr Cr11 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr12 1 0.62500000 0.62500000 0.62500000 1.0
Cr Cr13 1 0.87500000 0.62500000 0.87500000 1.0
Cr Cr14 1 0.62500000 0.87500000 0.87500000 1.0
Cr Cr15 1 0.87500000 0.87500000 0.62500000 1.0
Cu Cu16 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
S S24 1 0.36712200 0.36712200 0.86712200 1.0
S S25 1 0.11712200 0.38287800 0.11712200 1.0
S S26 1 0.38287800 0.11712200 0.11712200 1.0
S S27 1 0.11712200 0.11712200 0.38287800 1.0
S S28 1 0.36712200 0.63287800 0.13287800 1.0
S S29 1 0.13287800 0.13287800 0.86712200 1.0
S S30 1 0.38287800 0.38287800 0.38287800 1.0
S S31 1 0.13287800 0.86712200 0.13287800 1.0
S S32 1 0.36712200 0.86712200 0.36712200 1.0
S S33 1 0.11712200 0.88287800 0.61712200 1.0
S S34 1 0.38287800 0.61712200 0.61712200 1.0
S S35 1 0.11712200 0.61712200 0.88287800 1.0
S S36 1 0.36712200 0.13287800 0.63287800 1.0
S S37 1 0.13287800 0.63287800 0.36712200 1.0
S S38 1 0.38287800 0.88287800 0.88287800 1.0
S S39 1 0.13287800 0.36712200 0.63287800 1.0
S S40 1 0.86712200 0.36712200 0.36712200 1.0
S S41 1 0.61712200 0.38287800 0.61712200 1.0
S S42 1 0.88287800 0.11712200 0.61712200 1.0
S S43 1 0.61712200 0.11712200 0.88287800 1.0
S S44 1 0.86712200 0.63287800 0.63287800 1.0
S S45 1 0.63287800 0.13287800 0.36712200 1.0
S S46 1 0.88287800 0.38287800 0.88287800 1.0
S S47 1 0.63287800 0.86712200 0.63287800 1.0
S S48 1 0.86712200 0.86712200 0.86712200 1.0
S S49 1 0.61712200 0.88287800 0.11712200 1.0
S S50 1 0.88287800 0.61712200 0.11712200 1.0
S S51 1 0.61712200 0.61712200 0.38287800 1.0
S S52 1 0.86712200 0.13287800 0.13287800 1.0
S S53 1 0.63287800 0.63287800 0.86712200 1.0
S S54 1 0.88287800 0.88287800 0.38287800 1.0
S S55 1 0.63287800 0.36712200 0.13287800 1.0
|
[
[
4.018443442643192,
4.972570064188328,
10.440222315
],
[
7.032276024625586,
4.972570064188329,
8.700185262500002
],
[
6.027665163964788,
2.1311014560807124,
10.440222315000002
],
[
7.0322760246255855,
4.972570064188328,
12.180259367500001
],
[
4.018443442643192,
2.841468608107616,
6.96014821
],
[
2.0092217213215986,
1.4207343040538085,
3.4800741050000026
],
[
1.8825925315570242,
3.5966059395238634,
6.960148210000001
],
[
0.9413022934436751,
0.6655969726375607,
5.329771772622655
],
[
2.0092257397650406,
3.686140615365334,
3.480074105000001
],
[
0.9413022934436778,
0.6655969726375607,
1.630376437377346
],
[
4.018439424199748,
0.5760622967960899,
6.960148210000001
],
[
5.086362870521112,
3.5966059395238634,
8.809845877622656
],
[
4.145072632407766,
0.66559697263756,
3.480074105000001
],
[
5.086362870521112,
3.5966059395238634,
5.110450542377346
]
] |
[
[
6.027665163964787,
0,
3.480074105000001
],
[
2.009221721321596,
5.682937216215231,
3.4800741050000004
],
[
0,
0,
6.960148209999999
]
] |
[
24,
24,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.921629
| 0
| 0
| 227
| 227
|
[
"Cr",
"Cu",
"S"
] |
mvc-14163
|
mvc-14163
|
CaMoF5
|
# generated using pymatgen
data_CaMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84220866
_cell_length_b 5.84220866
_cell_length_c 7.97641865
_cell_angle_alpha 70.09495051
_cell_angle_beta 70.09495051
_cell_angle_gamma 72.13141069
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoF5
_chemical_formula_sum 'Ca2 Mo2 F10'
_cell_volume 235.00969247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53598200 0.46401800 0.25000000 1
Ca Ca1 1 0.46401800 0.53598200 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.10425200 0.89574800 0.75000000 1
F F5 1 0.89574800 0.10425200 0.25000000 1
F F6 1 0.21929600 0.26365400 0.87274200 1
F F7 1 0.73634600 0.78070400 0.62725800 1
F F8 1 0.70677900 0.31206800 0.53359000 1
F F9 1 0.68793200 0.29322100 0.96641000 1
F F10 1 0.29322100 0.68793200 0.46641000 1
F F11 1 0.31206800 0.70677900 0.03359000 1
F F12 1 0.26365400 0.21929600 0.37274200 1
F F13 1 0.78070400 0.73634600 0.12725800 1
|
# generated using pymatgen
data_CaMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44501000
_cell_length_b 6.87876400
_cell_length_c 7.97641865
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.90948044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoF5
_chemical_formula_sum 'Ca4 Mo4 F20'
_cell_volume 470.01938523
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.46401800 0.25000000 1.0
Ca Ca1 1 0.00000000 0.53598200 0.75000000 1.0
Ca Ca2 1 0.50000000 0.96401800 0.25000000 1.0
Ca Ca3 1 0.50000000 0.03598200 0.75000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.89574800 0.75000000 1.0
F F9 1 0.00000000 0.10425200 0.25000000 1.0
F F10 1 0.25852500 0.52217900 0.87274200 1.0
F F11 1 0.74147500 0.52217900 0.62725800 1.0
F F12 1 0.99057650 0.30264450 0.53359000 1.0
F F13 1 0.00942350 0.30264450 0.96641000 1.0
F F14 1 0.00942350 0.69735550 0.46641000 1.0
F F15 1 0.99057650 0.69735550 0.03359000 1.0
F F16 1 0.25852500 0.47782100 0.37274200 1.0
F F17 1 0.74147500 0.47782100 0.12725800 1.0
F F18 1 0.50000000 0.39574800 0.75000000 1.0
F F19 1 0.50000000 0.60425200 0.25000000 1.0
F F20 1 0.75852500 0.02217900 0.87274200 1.0
F F21 1 0.24147500 0.02217900 0.62725800 1.0
F F22 1 0.49057650 0.80264450 0.53359000 1.0
F F23 1 0.50942350 0.80264450 0.96641000 1.0
F F24 1 0.50942350 0.19735550 0.46641000 1.0
F F25 1 0.49057650 0.19735550 0.03359000 1.0
F F26 1 0.75852500 0.97782100 0.37274200 1.0
F F27 1 0.24147500 0.97782100 0.12725800 1.0
|
[
[
3.4946964060156414,
2.488791430033333,
7.971366466727488
],
[
3.1847533153807013,
2.874775134266614,
3.983157141727488
],
[
0,
0,
3.988209325
],
[
0,
0,
0
],
[
1.635270435810782,
4.804404022838549,
3.983157141727488
],
[
5.044179285585559,
0.5591625414613969,
7.971366466727488
],
[
4.971006452137263,
4.187357871015226,
4.032555148173761
],
[
1.5173969736892843,
1.4141257789439379,
3.9337591352812162
],
[
4.1267751413945515,
1.5727103515505938,
5.671846229697987
],
[
4.252662730293709,
1.6737974905879558,
2.2944680537569897
],
[
2.5526745800017903,
3.7908562127493526,
6.282677378756989
],
[
2.4267869911026327,
3.689769073711991,
9.660055554697987
],
[
5.162052747707057,
3.9494407853560083,
8.020764473173761
],
[
1.708443269259079,
1.1762086932847209,
7.921968460281215
]
] |
[
[
5.4931841642036705,
0,
1.989052479227488
],
[
1.1862655571926712,
5.363566564299947,
1.989052479227488
],
[
0,
0,
7.97641865
]
] |
[
20,
20,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.382694
| 3.744
| 0.008517
| 15
| 15
|
[
"Ca",
"F",
"Mo"
] |
mp-1210066
|
mp-1210066
|
NaLaAgTe4
|
# generated using pymatgen
data_NaLaAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38019000
_cell_length_b 4.54572600
_cell_length_c 21.30188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaAgTe4
_chemical_formula_sum 'Na2 La2 Ag2 Te8'
_cell_volume 424.14491041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.13620000 1
Na Na1 1 0.50000000 0.00000000 0.86380000 1
La La2 1 0.00000000 0.50000000 0.60091100 1
La La3 1 0.50000000 0.00000000 0.39908900 1
Ag Ag4 1 0.50000000 0.50000000 0.00051300 1
Ag Ag5 1 0.00000000 0.00000000 0.99948700 1
Te Te6 1 0.50000000 0.50000000 0.27629000 1
Te Te7 1 0.00000000 0.00000000 0.72371000 1
Te Te8 1 0.00000000 0.50000000 0.44220700 1
Te Te9 1 0.50000000 0.00000000 0.55779300 1
Te Te10 1 0.50000000 0.50000000 0.72442400 1
Te Te11 1 0.00000000 0.00000000 0.27557600 1
Te Te12 1 0.00000000 0.50000000 0.91263700 1
Te Te13 1 0.50000000 0.00000000 0.08736300 1
|
# generated using pymatgen
data_NaLaAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38019000
_cell_length_b 4.54572600
_cell_length_c 21.30188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaAgTe4
_chemical_formula_sum 'Na2 La2 Ag2 Te8'
_cell_volume 424.14491041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.13620000 1.0
Na Na1 1 0.50000000 0.00000000 0.86380000 1.0
La La2 1 0.00000000 0.50000000 0.60091100 1.0
La La3 1 0.50000000 0.00000000 0.39908900 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00051300 1.0
Ag Ag5 1 0.00000000 0.00000000 0.99948700 1.0
Te Te6 1 0.50000000 0.50000000 0.27629000 1.0
Te Te7 1 0.00000000 0.00000000 0.72371000 1.0
Te Te8 1 0.00000000 0.50000000 0.44220700 1.0
Te Te9 1 0.50000000 0.00000000 0.55779300 1.0
Te Te10 1 0.50000000 0.50000000 0.72442400 1.0
Te Te11 1 0.00000000 0.00000000 0.27557600 1.0
Te Te12 1 0.00000000 0.50000000 0.91263700 1.0
Te Te13 1 0.50000000 0.00000000 0.08736300 1.0
|
[
[
-1.3917271989252254e-16,
2.272863,
2.9013168732
],
[
2.190095,
0,
18.4005691268
],
[
-1.3917271989252254e-16,
2.272863,
12.800537618145999
],
[
2.190095,
0,
8.501348381854001
],
[
2.190095,
2.272863,
0.010927867518000274
],
[
0,
0,
21.290958132482
],
[
2.190095,
2.272863,
5.88549808294
],
[
0,
0,
15.41638791706
],
[
-1.3917271989252254e-16,
2.272863,
9.419843102402
],
[
2.190095,
0,
11.882042897598
],
[
2.190095,
2.272863,
15.431597463664
],
[
0,
0,
5.870288536336
],
[
-1.3917271989252254e-16,
2.272863,
19.440889333382
],
[
2.190095,
0,
1.860996666618
]
] |
[
[
4.38019,
0,
2.682092831578622e-16
],
[
-2.783454397850451e-16,
4.545726,
2.783454397850451e-16
],
[
0,
0,
21.301886
]
] |
[
11,
11,
57,
57,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.09633
| 0
| 0
| 59
| 59
|
[
"Ag",
"La",
"Na",
"Te"
] |
mp-558418
|
mp-558418
|
NaCrF6
|
# generated using pymatgen
data_NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75077061
_cell_length_b 5.75077061
_cell_length_c 5.75077069
_cell_angle_alpha 55.83037976
_cell_angle_beta 55.83037976
_cell_angle_gamma 55.83037242
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrF6
_chemical_formula_sum 'Na1 Cr1 F6'
_cell_volume 121.48115839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.21345700 0.90151600 0.66880900 1
F F3 1 0.90151600 0.66880900 0.21345700 1
F F4 1 0.33119100 0.78654300 0.09848400 1
F F5 1 0.09848400 0.33119100 0.78654300 1
F F6 1 0.78654300 0.09848400 0.33119100 1
F F7 1 0.66880900 0.21345700 0.90151600 1
|
# generated using pymatgen
data_NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38460834
_cell_length_b 5.38460834
_cell_length_c 14.51413937
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrF6
_chemical_formula_sum 'Na3 Cr3 F18'
_cell_volume 364.44345885
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.25911833 0.28552967 0.07207267 1.0
F F7 1 0.71447033 0.97358867 0.07207267 1.0
F F8 1 0.64025533 0.59245167 0.26126067 1.0
F F9 1 0.95219633 0.35974467 0.26126067 1.0
F F10 1 0.40754833 0.04780367 0.26126067 1.0
F F11 1 0.02641133 0.74088167 0.07207267 1.0
F F12 1 0.92578500 0.61886300 0.40540600 1.0
F F13 1 0.38113700 0.30692200 0.40540600 1.0
F F14 1 0.30692200 0.92578500 0.59459400 1.0
F F15 1 0.61886300 0.69307800 0.59459400 1.0
F F16 1 0.07421500 0.38113700 0.59459400 1.0
F F17 1 0.69307800 0.07421500 0.40540600 1.0
F F18 1 0.59245167 0.95219633 0.73873933 1.0
F F19 1 0.04780367 0.64025533 0.73873933 1.0
F F20 1 0.97358867 0.25911833 0.92792733 1.0
F F21 1 0.28552967 0.02641133 0.92792733 1.0
F F22 1 0.74088167 0.71447033 0.92792733 1.0
F F23 1 0.35974467 0.40754833 0.73873933 1.0
|
[
[
3.2346499738982324,
2.2198447743702814,
5.396265864311292
],
[
0,
0,
0
],
[
4.6547460492027035,
0.9476828120055142,
4.054133852308488
],
[
4.724942635328888,
4.002451163222397,
5.202021838537924
],
[
4.309167832847782,
1.4703852213369357,
7.325024419321467
],
[
1.7443573124675775,
0.43723838551816574,
5.590509890084659
],
[
1.8145538985937608,
3.4920067367350485,
6.738397876314093
],
[
2.160132114948682,
2.969304327403627,
3.467507309301115
]
] |
[
[
4.7580639018542215,
0,
2.5208805193112913
],
[
1.711236045942243,
4.439689548740563,
2.5208805193112918
],
[
0,
0,
5.75077069
]
] |
[
11,
24,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.531961
| 0
| 0.035942
| 148
| 148
|
[
"Cr",
"F",
"Na"
] |
mp-24151
|
mp-24151
|
DyH2
|
# generated using pymatgen
data_DyH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67783773
_cell_length_b 3.67783773
_cell_length_c 3.67783773
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyH2
_chemical_formula_sum 'Dy1 H2'
_cell_volume 35.17731551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20124800
_cell_length_b 5.20124800
_cell_length_c 5.20124800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyH2
_chemical_formula_sum 'Dy4 H8'
_cell_volume 140.70926189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.25000000 1.0
H H5 1 0.75000000 0.25000000 0.75000000 1.0
H H6 1 0.75000000 0.75000000 0.75000000 1.0
H H7 1 0.75000000 0.75000000 0.25000000 1.0
H H8 1 0.25000000 0.25000000 0.75000000 1.0
H H9 1 0.25000000 0.25000000 0.25000000 1.0
H H10 1 0.25000000 0.75000000 0.25000000 1.0
H H11 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.0617003017256308,
0.7507354829379967,
1.838918864999999
],
[
3.1851009051768933,
2.2522064488139915,
5.5167565949999995
]
] |
[
[
3.185100905176893,
0,
1.8389188650000003
],
[
1.061700301725631,
3.0029419317519883,
1.8389188650000001
],
[
0,
0,
3.6778377299999994
]
] |
[
66,
1,
1
] |
[
1,
1,
1
] | -0.804721
| 0
| 0
| 225
| 225
|
[
"Dy",
"H"
] |
mp-1182146
|
mp-1182146
|
Ca5Pb3
|
# generated using pymatgen
data_Ca5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46693457
_cell_length_b 9.46693457
_cell_length_c 6.91950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pb3
_chemical_formula_sum 'Ca10 Pb6'
_cell_volume 537.06227102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Ca Ca1 1 0.33333300 0.66666700 0.50000000 1
Ca Ca2 1 0.33333300 0.66666700 0.00000000 1
Ca Ca3 1 0.66666700 0.33333300 0.00000000 1
Ca Ca4 1 0.73556300 0.73556300 0.25000000 1
Ca Ca5 1 0.26443700 0.00000000 0.25000000 1
Ca Ca6 1 0.00000000 0.26443700 0.25000000 1
Ca Ca7 1 0.26443700 0.26443700 0.75000000 1
Ca Ca8 1 0.73556300 0.00000000 0.75000000 1
Ca Ca9 1 0.00000000 0.73556300 0.75000000 1
Pb Pb10 1 0.39046100 0.39046100 0.25000000 1
Pb Pb11 1 0.60953900 0.00000000 0.25000000 1
Pb Pb12 1 0.00000000 0.60953900 0.25000000 1
Pb Pb13 1 0.60953900 0.60953900 0.75000000 1
Pb Pb14 1 0.39046100 0.00000000 0.75000000 1
Pb Pb15 1 0.00000000 0.39046100 0.75000000 1
|
# generated using pymatgen
data_Ca5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46693457
_cell_length_b 9.46693457
_cell_length_c 6.91950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pb3
_chemical_formula_sum 'Ca10 Pb6'
_cell_volume 537.06229245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.50000000 1.0
Ca Ca2 1 0.33333333 0.66666667 0.00000000 1.0
Ca Ca3 1 0.66666667 0.33333333 0.00000000 1.0
Ca Ca4 1 0.73556300 0.73556300 0.25000000 1.0
Ca Ca5 1 0.26443700 0.00000000 0.25000000 1.0
Ca Ca6 1 0.00000000 0.26443700 0.25000000 1.0
Ca Ca7 1 0.26443700 0.26443700 0.75000000 1.0
Ca Ca8 1 0.73556300 0.00000000 0.75000000 1.0
Ca Ca9 1 0.00000000 0.73556300 0.75000000 1.0
Pb Pb10 1 0.39046100 0.39046100 0.25000000 1.0
Pb Pb11 1 0.60953900 0.00000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.60953900 0.25000000 1.0
Pb Pb13 1 0.60953900 0.60953900 0.75000000 1.0
Pb Pb14 1 0.39046100 0.00000000 0.75000000 1.0
Pb Pb15 1 0.00000000 0.39046100 0.75000000 1.0
|
[
[
3.4597545000000007,
2.7328685013176286,
4.733467475313244
],
[
3.459754500000002,
5.465737002635256,
3.806264843926076e-7
],
[
2.0925949604856147e-15,
5.465737002635256,
3.806264843926076e-7
],
[
1.046297480242808e-15,
2.7328685013176286,
4.733467475313244
],
[
5.189631750000001,
2.1680146436487884,
-1.2517037374659548
],
[
5.189631750000003,
6.030590860304096,
3.4817638165185936
],
[
5.189631750000004,
8.198605503952885,
-2.2300589371731854
],
[
1.7298772500000021,
6.030590860304096,
-3.4817629765943168
],
[
1.7298772500000008,
2.1680146436487884,
1.2517040394211356
],
[
1.729877250000003,
8.198605503952884,
2.2300600790526355
],
[
5.189631750000002,
4.997369800273938,
-2.8852325674215837
],
[
5.189631750000001,
3.2012357036789463,
1.8482345924980836
],
[
5.189631750000004,
8.198605503952885,
1.0369991168029553
],
[
1.729877250000002,
3.2012357036789463,
-1.8482341466386867
],
[
1.729877250000002,
4.997369800273938,
2.8852332634416444
],
[
1.729877250000003,
8.198605503952885,
-1.036997974923505
]
] |
[
[
6.919509,
0,
4.236977274260651e-16
],
[
3.1388924407284223e-15,
8.198605503952885,
-4.733466714060275
],
[
0,
0,
9.46693457
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.52152
| 0
| 0.021904
| 193
| 193
|
[
"Ca",
"Pb"
] |
mp-1101759
|
mp-1101759
|
LuFe4B
|
# generated using pymatgen
data_LuFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00117500
_cell_length_b 5.00117560
_cell_length_c 7.00789100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe4B
_chemical_formula_sum 'Lu2 Fe8 B2'
_cell_volume 151.79662415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.66666700 0.33333300 0.00000000 1
Fe Fe3 1 0.33333300 0.66666700 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.71423200 1
Fe Fe5 1 0.50000000 0.00000000 0.71423200 1
Fe Fe6 1 0.00000000 0.50000000 0.71423200 1
Fe Fe7 1 0.50000000 0.50000000 0.28576800 1
Fe Fe8 1 0.50000000 0.00000000 0.28576800 1
Fe Fe9 1 0.00000000 0.50000000 0.28576800 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_LuFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00117530
_cell_length_b 5.00117530
_cell_length_c 7.00789100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe4B
_chemical_formula_sum 'Lu2 Fe8 B2'
_cell_volume 151.79662830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe3 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.71423200 1.0
Fe Fe5 1 0.50000000 0.00000000 0.71423200 1.0
Fe Fe6 1 0.00000000 0.50000000 0.71423200 1.0
Fe Fe7 1 0.50000000 0.50000000 0.28576800 1.0
Fe Fe8 1 0.50000000 0.00000000 0.28576800 1.0
Fe Fe9 1 0.00000000 0.50000000 0.28576800 1.0
B B10 1 0.66666667 0.33333333 0.50000000 1.0
B B11 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.5039455
],
[
-4.0000001610977964e-7,
2.887429944416707,
6.763949906321061e-16
],
[
2.500587349461663,
1.4437149722083533,
1.04655629673852e-15
],
[
2.5005875494616707,
1.5582219220841626e-16,
2.002630995288
],
[
1.2502934747308234,
2.16557245831253,
2.002630995288001
],
[
-1.250294074730847,
2.16557245831253,
2.0026309952880004
],
[
2.5005875494616707,
1.5582219220841626e-16,
5.005260004712
],
[
1.2502934747308234,
2.16557245831253,
5.005260004712
],
[
-1.250294074730847,
2.16557245831253,
5.0052600047119995
],
[
-4.0000001610977964e-7,
2.887429944416707,
3.503945500000001
],
[
2.500587349461663,
1.4437149722083533,
3.503945500000001
]
] |
[
[
5.001175098923342,
0,
1.4167176028449339e-15
],
[
-2.5005881494616946,
4.33114491662506,
3.062336845256922e-16
],
[
0,
0,
7.007891
]
] |
[
71,
71,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] |
[
1,
1,
1
] | -0.265713
| 0
| 0
| 191
| 191
|
[
"B",
"Fe",
"Lu"
] |
mp-1181783
|
mp-1181783
|
FeF3
|
# generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45510120
_cell_length_b 7.53555047
_cell_length_c 5.41994541
_cell_angle_alpha 135.38694926
_cell_angle_beta 150.72124339
_cell_angle_gamma 35.30118783
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF3
_chemical_formula_sum 'Fe2 F6'
_cell_volume 109.13673834
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50022600 0.33265500 0.57363800 1
F F3 1 0.09570900 0.25000000 0.19141800 1
F F4 1 0.07341200 0.16734500 0.57363800 1
F F5 1 0.49977400 0.66734500 0.42636200 1
F F6 1 0.90429100 0.75000000 0.80858200 1
F F7 1 0.92658800 0.83265500 0.42636200 1
|
# generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16205257
_cell_length_b 5.30134707
_cell_length_c 5.46685944
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.71216665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF3
_chemical_formula_sum 'Fe4 F12'
_cell_volume 218.27347664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.25000000 0.50000000 1.0
Fe Fe1 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe2 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.00000000 1.0
F F4 1 0.79606200 0.46318100 0.75946900 1.0
F F5 1 0.50000000 0.65429100 0.25000000 1.0
F F6 1 0.20393800 0.46318100 0.74053100 1.0
F F7 1 0.20393800 0.53681900 0.24053100 1.0
F F8 1 0.50000000 0.34570900 0.75000000 1.0
F F9 1 0.79606200 0.53681900 0.25946900 1.0
F F10 1 0.29606200 0.96318100 0.75946900 1.0
F F11 1 0.00000000 0.15429100 0.25000000 1.0
F F12 1 0.70393800 0.96318100 0.74053100 1.0
F F13 1 0.70393800 0.03681900 0.24053100 1.0
F F14 1 0.00000000 0.84570900 0.75000000 1.0
F F15 1 0.29606200 0.03681900 0.25946900 1.0
|
[
[
-1.5178812456149129,
2.16754021482199,
2.6821514056479496
],
[
0,
0,
0
],
[
3.5169339936615933,
1.1238392558221943,
1.7510740347124825
],
[
3.731975388084798,
0.6688638945701992,
-0.9478119290084682
],
[
0.2961992058185468,
2.8920145211436625,
2.7085758628236167
],
[
-1.90776889120848,
3.211241173821785,
1.076199137258152
],
[
-2.122810285631684,
3.6662165350737816,
3.775085100979104
],
[
1.3129658966345663,
1.4430659085003177,
0.11869730914701977
]
] |
[
[
4.644927593682939,
0,
-2.5370296393252643
],
[
-3.0357624912298258,
4.33508042964398,
-0.055641974554531654
],
[
0,
0,
5.419944785850431
]
] |
[
26,
26,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.630713
| 3.0028
| 0.007929
| 15
| 15
|
[
"F",
"Fe"
] |
mp-19900
|
mp-19900
|
La(GeRu)2
|
# generated using pymatgen
data_La(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94535032
_cell_length_b 5.94535032
_cell_length_c 5.94535032
_cell_angle_alpha 137.29393418
_cell_angle_beta 137.29393418
_cell_angle_gamma 61.98611053
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(GeRu)2
_chemical_formula_sum 'La1 Ge2 Ru2'
_cell_volume 95.53510776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63545300 0.63545300 0.00000000 1
Ge Ge2 1 0.36454700 0.36454700 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_La(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32956400
_cell_length_b 4.32956400
_cell_length_c 10.19306200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(GeRu)2
_chemical_formula_sum 'La2 Ge4 Ru4'
_cell_volume 191.07021533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86454700 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63545300 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36454700 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13545300 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1707358211976024,
2.532268500381828,
-0.3928918318029812
],
[
1.2453088291504204,
1.4527130802886985,
3.1853372074673634
],
[
0.5458538069878226,
2.988736185502895,
1.3962226879013422
],
[
2.870190843360199,
0.9962453951676317,
1.3962226877630401
]
] |
[
[
4.032359361546387,
0,
-1.576452472306111
],
[
-0.6163147111983653,
3.984981580670527,
-1.5764524720295072
],
[
0,
0,
5.94535032
]
] |
[
57,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.687287
| 0
| 0
| 139
| 139
|
[
"Ge",
"La",
"Ru"
] |
mp-30865
|
mp-30865
|
TmRh2
|
# generated using pymatgen
data_TmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31365856
_cell_length_b 5.31365856
_cell_length_c 5.31365856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh2
_chemical_formula_sum 'Tm2 Rh4'
_cell_volume 106.08792021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.62500000 0.12500000 1
Rh Rh3 1 0.12500000 0.12500000 0.62500000 1
Rh Rh4 1 0.62500000 0.12500000 0.12500000 1
Rh Rh5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_TmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51464800
_cell_length_b 7.51464800
_cell_length_c 7.51464800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh2
_chemical_formula_sum 'Tm8 Rh16'
_cell_volume 424.35168106
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh9 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh10 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh11 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh12 1 0.37500000 0.87500000 0.12500000 1.0
Rh Rh13 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh14 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh15 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh16 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh17 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh18 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh19 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh20 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh21 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh22 1 0.87500000 0.62500000 0.87500000 1.0
Rh Rh23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.5339210999988797,
1.0846460116143353,
2.6568292799999997
],
[
3.06784219999776,
2.169292023228672,
5.31365856
],
[
5.36872384999608,
3.796261040650176,
9.29890248
],
[
4.60176329999664,
1.6269690174215041,
7.9704878400000005
],
[
5.36872384999608,
3.7962610406501764,
6.6420732
],
[
3.06784219999776,
3.7962610406501764,
7.9704878400000005
]
] |
[
[
4.60176329999664,
0,
2.65682928
],
[
1.53392109999888,
4.338584046457345,
2.6568292800000006
],
[
0,
0,
5.31365856
]
] |
[
69,
69,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.764884
| 0
| 0
| 227
| 227
|
[
"Tm",
"Rh"
] |
mp-1216437
|
mp-1216437
|
V6GeOs
|
# generated using pymatgen
data_V6GeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77466800
_cell_length_b 4.77466800
_cell_length_c 4.77466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GeOs
_chemical_formula_sum 'V6 Ge1 Os1'
_cell_volume 108.85027653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74841900 1
V V1 1 0.50000000 0.25158100 0.00000000 1
V V2 1 0.74841900 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.25158100 1
V V4 1 0.50000000 0.74841900 0.00000000 1
V V5 1 0.25158100 0.00000000 0.50000000 1
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1
Os Os7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_V6GeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77466800
_cell_length_b 4.77466800
_cell_length_c 4.77466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GeOs
_chemical_formula_sum 'V6 Ge1 Os1'
_cell_volume 108.85027653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74841900 1.0
V V1 1 0.50000000 0.25158100 0.00000000 1.0
V V2 1 0.74841900 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.25158100 1.0
V V4 1 0.50000000 0.74841900 0.00000000 1.0
V V5 1 0.25158100 0.00000000 0.50000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Os Os7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.4618204707978237e-16,
2.387334,
3.573452249892
],
[
2.387334,
1.201215750108,
2.1973529825253983e-16
],
[
3.573452249892,
0,
2.387334
],
[
-1.4618204707978237e-16,
2.387334,
1.201215750108
],
[
2.387334,
3.573452249892,
3.6499289006658964e-16
],
[
1.201215750108,
0,
2.387334
],
[
0,
0,
0
],
[
2.387334,
2.387334,
2.3873340000000005
]
] |
[
[
4.774668,
0,
2.9236409415956473e-16
],
[
-2.9236409415956473e-16,
4.774668,
2.9236409415956473e-16
],
[
0,
0,
4.774668
]
] |
[
23,
23,
23,
23,
23,
23,
32,
76
] |
[
1,
1,
1
] | -0.32837
| 0
| 0.016948
| 200
| 200
|
[
"Ge",
"Os",
"V"
] |
mp-10985
|
mp-10985
|
RbCu3S2
|
# generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58407645
_cell_length_b 7.58407645
_cell_length_c 8.53182241
_cell_angle_alpha 68.62100746
_cell_angle_beta 68.62100746
_cell_angle_gamma 29.94556093
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu3S2
_chemical_formula_sum 'Rb2 Cu6 S4'
_cell_volume 226.85401878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86410400 0.86410400 0.04322400 1
Rb Rb1 1 0.13589600 0.13589600 0.95677600 1
Cu Cu2 1 0.40781800 0.40781800 0.63416900 1
Cu Cu3 1 0.30981500 0.30981500 0.42097500 1
Cu Cu4 1 0.06430500 0.06430500 0.58940900 1
Cu Cu5 1 0.93569500 0.93569500 0.41059100 1
Cu Cu6 1 0.69018500 0.69018500 0.57902500 1
Cu Cu7 1 0.59218200 0.59218200 0.36583100 1
S S8 1 0.81037300 0.81037300 0.68040500 1
S S9 1 0.18962700 0.18962700 0.31959500 1
S S10 1 0.52476400 0.52476400 0.75222300 1
S S11 1 0.47523600 0.47523600 0.24777700 1
|
# generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.65317400
_cell_length_b 3.91884600
_cell_length_c 8.53182241
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.16943469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu3S2
_chemical_formula_sum 'Rb4 Cu12 S8'
_cell_volume 453.70803766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.13589600 0.00000000 0.04322400 1.0
Rb Rb1 1 0.36410400 0.50000000 0.95677600 1.0
Rb Rb2 1 0.63589600 0.50000000 0.04322400 1.0
Rb Rb3 1 0.86410400 0.00000000 0.95677600 1.0
Cu Cu4 1 0.09218200 0.50000000 0.63416900 1.0
Cu Cu5 1 0.19018500 0.50000000 0.42097500 1.0
Cu Cu6 1 0.43569500 0.50000000 0.58940900 1.0
Cu Cu7 1 0.06430500 0.00000000 0.41059100 1.0
Cu Cu8 1 0.30981500 0.00000000 0.57902500 1.0
Cu Cu9 1 0.40781800 0.00000000 0.36583100 1.0
Cu Cu10 1 0.59218200 0.00000000 0.63416900 1.0
Cu Cu11 1 0.69018500 0.00000000 0.42097500 1.0
Cu Cu12 1 0.93569500 0.00000000 0.58940900 1.0
Cu Cu13 1 0.56430500 0.50000000 0.41059100 1.0
Cu Cu14 1 0.80981500 0.50000000 0.57902500 1.0
Cu Cu15 1 0.90781800 0.50000000 0.36583100 1.0
S S16 1 0.18962700 0.00000000 0.68040500 1.0
S S17 1 0.31037300 0.50000000 0.31959500 1.0
S S18 1 0.47523600 0.00000000 0.75222300 1.0
S S19 1 0.02476400 0.50000000 0.24777700 1.0
S S20 1 0.68962700 0.50000000 0.68040500 1.0
S S21 1 0.81037300 0.00000000 0.31959500 1.0
S S22 1 0.97523600 0.50000000 0.75222300 1.0
S S23 1 0.52476400 0.00000000 0.24777700 1.0
|
[
[
-1.3364123266151877e-15,
1.8440943721980576,
-0.3826341360259378
],
[
1.9594230006184912,
4.940852838161546,
6.149792288521017
],
[
1.959423000618493,
1.2509000074907377,
4.900912724756653
],
[
1.9594230006184923,
2.580790370404482,
2.540088595422603
],
[
1.9594230006184905,
5.912335149635255,
2.6196321275084764
],
[
-1.7577951211970234e-15,
0.8726120607243478,
3.1475260249866013
],
[
-2.435338164035526e-15,
4.204156839955119,
3.2270695570724754
],
[
-3.2281613778082428e-15,
5.534047202868866,
0.8662454277384254
],
[
-1.694051183796807e-15,
2.5732183693177193,
4.756584648560279
],
[
1.9594230006184918,
4.211728841041882,
1.0105735039347998
],
[
-3.67923630286219e-15,
6.448902344924913,
3.790097082558211
],
[
1.9594230006184936,
0.33604486543469053,
1.977061069936867
]
] |
[
[
3.9188460012369872,
0,
2.3996011058831406e-16
],
[
-1.959423000618497,
6.784947210359603,
-2.7646642575049216
],
[
0,
0,
8.53182241
]
] |
[
37,
37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.61559
| 0.472
| 0.006514
| 12
| 12
|
[
"Rb",
"Cu",
"S"
] |
mp-1187604
|
mp-1187604
|
TmGaCu2
|
# generated using pymatgen
data_TmGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49777896
_cell_length_b 4.49777896
_cell_length_c 4.49777896
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaCu2
_chemical_formula_sum 'Tm1 Ga1 Cu2'
_cell_volume 64.33974371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36082001
_cell_length_b 6.36082001
_cell_length_c 6.36082001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaCu2
_chemical_formula_sum 'Tm4 Ga4 Cu8'
_cell_volume 257.35897555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.596793893311435,
1.8362105713043324,
4.49777896
],
[
1.2983969466557173,
0.9181052856521655,
2.2488894799999994
],
[
3.895190839967152,
2.754315856956498,
6.746668439999999
]
] |
[
[
3.8951908399671527,
0,
2.2488894799999994
],
[
1.2983969466557168,
3.672421142608664,
2.2488894799999994
],
[
0,
0,
4.49777896
]
] |
[
69,
31,
29,
29
] |
[
1,
1,
1
] | -0.352419
| 0
| 0.040284
| 225
| 225
|
[
"Cu",
"Ga",
"Tm"
] |
mp-16526
|
mp-16526
|
AlPt2
|
# generated using pymatgen
data_AlPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11645100
_cell_length_b 5.47093300
_cell_length_c 7.98032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt2
_chemical_formula_sum 'Al4 Pt8'
_cell_volume 179.72350115
_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
Al Al0 1 0.75000000 0.80902300 0.89644700 1
Al Al1 1 0.25000000 0.19097700 0.10355300 1
Al Al2 1 0.75000000 0.30902300 0.60355300 1
Al Al3 1 0.25000000 0.69097700 0.39644700 1
Pt Pt4 1 0.75000000 0.45652100 0.29044300 1
Pt Pt5 1 0.25000000 0.54347900 0.70955700 1
Pt Pt6 1 0.75000000 0.95652100 0.20955700 1
Pt Pt7 1 0.25000000 0.04347900 0.79044300 1
Pt Pt8 1 0.75000000 0.33907400 0.93124900 1
Pt Pt9 1 0.25000000 0.66092600 0.06875100 1
Pt Pt10 1 0.75000000 0.83907400 0.56875100 1
Pt Pt11 1 0.25000000 0.16092600 0.43124900 1
|
# generated using pymatgen
data_AlPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11645100
_cell_length_b 5.47093300
_cell_length_c 7.98032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt2
_chemical_formula_sum 'Al4 Pt8'
_cell_volume 179.72350115
_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
Al Al0 1 0.75000000 0.30902300 0.39644700 1.0
Al Al1 1 0.25000000 0.69097700 0.60355300 1.0
Al Al2 1 0.75000000 0.80902300 0.10355300 1.0
Al Al3 1 0.25000000 0.19097700 0.89644700 1.0
Pt Pt4 1 0.75000000 0.95652100 0.79044300 1.0
Pt Pt5 1 0.25000000 0.04347900 0.20955700 1.0
Pt Pt6 1 0.75000000 0.45652100 0.70955700 1.0
Pt Pt7 1 0.25000000 0.54347900 0.29044300 1.0
Pt Pt8 1 0.75000000 0.83907400 0.43124900 1.0
Pt Pt9 1 0.25000000 0.16092600 0.56875100 1.0
Pt Pt10 1 0.75000000 0.33907400 0.06875100 1.0
Pt Pt11 1 0.25000000 0.66092600 0.93124900 1.0
|
[
[
3.0873382499999993,
4.426110628459,
7.153937508828001
],
[
1.02911275,
1.0448223715409999,
0.8263864911720002
],
[
3.0873382499999997,
1.690644128459,
4.816548491172001
],
[
1.0291127499999997,
3.7802888715409995,
3.1637755088280004
],
[
3.0873382499999997,
2.4975958040929997,
2.3178292435320005
],
[
1.0291127499999997,
2.973337195907,
5.662494756468001
],
[
3.0873382499999993,
5.233062304092999,
1.6723327564680006
],
[
1.02911275,
0.23787069590699997,
6.307991243532
],
[
3.0873382499999997,
1.855051136042,
7.431668744676001
],
[
1.0291127499999997,
3.6158818639579997,
0.5486552553240004
],
[
3.0873382499999993,
4.590517636042,
4.538817255324001
],
[
1.02911275,
0.880415363958,
3.4415067446760004
]
] |
[
[
4.116451,
0,
2.5205992704984605e-16
],
[
-3.349980293399813e-16,
5.470933,
3.349980293399813e-16
],
[
0,
0,
7.980324
]
] |
[
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.853658
| 0
| 0
| 62
| 62
|
[
"Al",
"Pt"
] |
mp-2881
|
mp-2881
|
Tb(GeRh)2
|
# generated using pymatgen
data_Tb(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96976351
_cell_length_b 5.96976351
_cell_length_c 5.96976351
_cell_angle_alpha 139.33517152
_cell_angle_beta 139.33517152
_cell_angle_gamma 58.86415102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GeRh)2
_chemical_formula_sum 'Tb1 Ge2 Rh2'
_cell_volume 89.48374485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.62165600 0.62165600 0.00000000 1
Ge Ge2 1 0.37834400 0.37834400 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Tb(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14858200
_cell_length_b 4.14858200
_cell_length_c 10.39859800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GeRh)2
_chemical_formula_sum 'Tb2 Ge4 Rh4'
_cell_volume 178.96748943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge2 1 0.50000000 0.50000000 0.87834400 1.0
Ge Ge3 1 0.00000000 0.00000000 0.62165600 1.0
Ge Ge4 1 0.00000000 0.00000000 0.37834400 1.0
Ge Ge5 1 0.50000000 0.50000000 0.12165600 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.086242042797482,
2.395394383638138,
-0.33970919333274857
],
[
1.2697008625995254,
1.4578530452262792,
3.426488717852244
],
[
2.784032861100253,
0.9633118572161044,
1.5433897620678323
],
[
0.5719100442967547,
2.8899355716483126,
1.5433897624516617
]
] |
[
[
3.890094269502002,
0,
-1.441491993124083
],
[
-0.5341513641049948,
3.8532474288644174,
-1.4414919923564236
],
[
0,
0,
5.96976351
]
] |
[
65,
32,
32,
45,
45
] |
[
1,
1,
1
] | -0.889098
| 0
| 0
| 139
| 139
|
[
"Ge",
"Rh",
"Tb"
] |
mp-1186372
|
mp-1186372
|
Pa2BiTe
|
# generated using pymatgen
data_Pa2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32765927
_cell_length_b 5.32765927
_cell_length_c 5.32765927
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2BiTe
_chemical_formula_sum 'Pa2 Bi1 Te1'
_cell_volume 106.92871021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.25000000 0.25000000 0.25000000 1
Pa Pa1 1 0.75000000 0.75000000 0.75000000 1
Bi Bi2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pa2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53444800
_cell_length_b 7.53444800
_cell_length_c 7.53444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2BiTe
_chemical_formula_sum 'Pa8 Bi4 Te4'
_cell_volume 427.71484004
_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
Pa Pa0 1 0.75000000 0.25000000 0.75000000 1.0
Pa Pa1 1 0.75000000 0.25000000 0.25000000 1.0
Pa Pa2 1 0.75000000 0.75000000 0.25000000 1.0
Pa Pa3 1 0.75000000 0.75000000 0.75000000 1.0
Pa Pa4 1 0.25000000 0.25000000 0.25000000 1.0
Pa Pa5 1 0.25000000 0.25000000 0.75000000 1.0
Pa Pa6 1 0.25000000 0.75000000 0.75000000 1.0
Pa Pa7 1 0.25000000 0.75000000 0.25000000 1.0
Bi Bi8 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.00000000 0.00000000 1.0
Te Te12 1 0.00000000 0.00000000 0.00000000 1.0
Te Te13 1 0.00000000 0.50000000 0.50000000 1.0
Te Te14 1 0.50000000 0.00000000 0.50000000 1.0
Te Te15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.613888270527657,
3.2625116837271797,
7.991488904999999
],
[
1.5379627568425522,
1.087503894575726,
2.6638296349999995
],
[
3.075925513685104,
2.175007789151453,
5.327659269999999
],
[
0,
0,
0
]
] |
[
[
4.613888270527658,
0,
2.6638296349999995
],
[
1.5379627568425518,
4.350015578302906,
2.6638296349999995
],
[
0,
0,
5.32765927
]
] |
[
91,
91,
83,
52
] |
[
1,
1,
1
] | -0.460375
| 0
| 0
| 225
| 225
|
[
"Bi",
"Pa",
"Te"
] |
mp-505821
|
mp-505821
|
NaV2O5
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65155127
_cell_length_b 5.10106801
_cell_length_c 11.46721959
_cell_angle_alpha 90.00649333
_cell_angle_beta 89.99646723
_cell_angle_gamma 90.00526555
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 213.59773360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000200 0.86673900 0.01154400 1
Na Na1 1 0.49984400 0.13524100 0.51184100 1
V V2 1 0.50011600 0.39123300 0.15109000 1
V V3 1 0.00008500 0.59756100 0.34899700 1
V V4 1 0.49984700 0.40468800 0.84908900 1
V V5 1 0.99999100 0.61079400 0.65111400 1
O O6 1 0.50000900 0.53592000 0.99283100 1
O O7 1 0.99997600 0.46630200 0.49274600 1
O O8 1 0.99990200 0.50971100 0.82084400 1
O O9 1 0.00011300 0.52116300 0.17825000 1
O O10 1 0.49996500 0.48116700 0.67836300 1
O O11 1 0.50006300 0.49233900 0.32075700 1
O O12 1 0.49970400 0.08608100 0.86716200 1
O O13 1 0.50023300 0.06984100 0.12896200 1
O O14 1 0.00008600 0.93221100 0.62912200 1
O O15 1 0.00006300 0.91611000 0.36728900 1
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65155127
_cell_length_b 5.10106801
_cell_length_c 11.46721959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 213.59773624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.86574900 0.01154400 1.0
Na Na1 1 0.00000000 0.13425100 0.51154400 1.0
V V2 1 0.00000000 0.39024300 0.15109000 1.0
V V3 1 0.50000000 0.59657100 0.34899700 1.0
V V4 1 0.00000000 0.40342900 0.84899700 1.0
V V5 1 0.50000000 0.60975700 0.65109000 1.0
O O6 1 0.00000000 0.53493000 0.99283100 1.0
O O7 1 0.50000000 0.46507000 0.49283100 1.0
O O8 1 0.50000000 0.50872100 0.82084400 1.0
O O9 1 0.50000000 0.52017300 0.17825000 1.0
O O10 1 0.00000000 0.47982700 0.67825000 1.0
O O11 1 0.00000000 0.49127900 0.32084400 1.0
O O12 1 0.00000000 0.08509100 0.86716200 1.0
O O13 1 0.00000000 0.06885100 0.12896200 1.0
O O14 1 0.50000000 0.93114900 0.62896200 1.0
O O15 1 0.50000000 0.91490900 0.36716200 1.0
|
[
[
3.6519502512707387,
4.421294538858624,
11.335568220921454
],
[
1.8264086689011316,
0.689873531397317,
5.598017240846595
],
[
1.825535445395593,
1.995706119513805,
9.734976103910835
],
[
3.6515209930276873,
3.048199268678227,
7.465764937058108
],
[
1.826524019831609,
2.0643409888577975,
1.7308761362645015
],
[
0.0003191788694427579,
3.1157017009360533,
4.001105478342208
],
[
1.8259939846486588,
2.7337643388206985,
0.08263088722538299
],
[
0.000306220278387681,
2.378638189880522,
5.817062582349052
],
[
0.0005967834116288896,
2.600070448769662,
2.0547158808857002
],
[
3.651382937376833,
2.6584878789983803,
9.423714108100205
],
[
1.8261289869674988,
2.454465565042057,
3.6886728542331335
],
[
1.8257763719142082,
2.5114546962431783,
7.789425819447672
],
[
1.8268968419077802,
0.4391050306949257,
1.5234449208376768
],
[
1.8249575586508149,
0.35626368709429845,
9.988536914663275
],
[
3.6516742115242433,
4.755271660054453,
4.253703511679345
],
[
3.651750649721925,
4.673139364899669,
7.256190715714147
]
] |
[
[
3.651551263058827,
0,
0.000225149057777293
],
[
0.0004687585471951258,
5.101067955703647,
0.00057810397470908
],
[
0,
0,
11.46721959
]
] |
[
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.405101
| 1.3471
| 0.012244
| 31
| 31
|
[
"Na",
"O",
"V"
] |
mp-2605
|
mp-2605
|
CaO
|
# generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42187780
_cell_length_b 3.42187780
_cell_length_c 3.42187780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO
_chemical_formula_sum 'Ca1 O1'
_cell_volume 28.33208216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83926599
_cell_length_b 4.83926599
_cell_length_c 4.83926599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO
_chemical_formula_sum 'Ca4 O4'
_cell_volume 113.32832820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9756220689640045,
1.3969757620262437,
3.4218777999999994
]
] |
[
[
2.9634331034460066,
0,
1.7109388999999995
],
[
0.9878110344820014,
2.793951524052489,
1.7109389000000002
],
[
0,
0,
3.4218777999999994
]
] |
[
20,
8
] |
[
1,
1,
1
] | -3.306016
| 3.6919
| 0
| 225
| 225
|
[
"Ca",
"O"
] |
mp-984703
|
mp-984703
|
CeGe5
|
# generated using pymatgen
data_CeGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15152531
_cell_length_b 6.15152531
_cell_length_c 6.15152531
_cell_angle_alpha 142.02190227
_cell_angle_beta 119.77950059
_cell_angle_gamma 73.44656089
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe5
_chemical_formula_sum 'Ce1 Ge5'
_cell_volume 121.82732567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.12181800 0.33073800 0.79108000 1
Ge Ge2 1 0.53965800 0.33073800 0.20892000 1
Ge Ge3 1 0.46034200 0.66926200 0.79108000 1
Ge Ge4 1 0.87818200 0.66926200 0.20892000 1
Ge Ge5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00325800
_cell_length_b 6.17201600
_cell_length_c 9.86129801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGe5
_chemical_formula_sum 'Ce2 Ge10'
_cell_volume 243.65465181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.79108000 0.66926200 1.0
Ge Ge3 1 0.00000000 0.20892000 0.66926200 1.0
Ge Ge4 1 0.00000000 0.79108000 0.33073800 1.0
Ge Ge5 1 0.00000000 0.20892000 0.33073800 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.29108000 0.16926200 1.0
Ge Ge8 1 0.50000000 0.70892000 0.16926200 1.0
Ge Ge9 1 0.50000000 0.29108000 0.83073800 1.0
Ge Ge10 1 0.50000000 0.70892000 0.83073800 1.0
Ge Ge11 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.7424599512605647,
2.408409200608248,
7.239435663276008
],
[
2.187658172096419,
4.594457183156332,
5.9456829041649195
],
[
2.663221024777194,
0.6373252755553384,
4.563690065752309
],
[
3.1084192456130495,
2.8233732581034223,
3.26993730664122
],
[
0.5327376757082316,
2.615891229355835,
4.603381571758545
]
] |
[
[
3.7854038454571515,
0,
1.3026098264001393
],
[
1.065475351416463,
5.23178245871167,
3.055237833591917
],
[
0,
0,
6.151525309925173
]
] |
[
58,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.29707
| 0
| 0.008901
| 71
| 71
|
[
"Ce",
"Ge"
] |
mp-1189869
|
mp-1189869
|
Sc7CoBr12
|
# generated using pymatgen
data_Sc7CoBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72847158
_cell_length_b 8.72847158
_cell_length_c 8.72847193
_cell_angle_alpha 107.03203134
_cell_angle_beta 107.03203134
_cell_angle_gamma 107.03203676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CoBr12
_chemical_formula_sum 'Sc7 Co1 Br12'
_cell_volume 553.32476345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29886400 0.09484500 0.02321100 1
Sc Sc1 1 0.09484500 0.02321100 0.29886400 1
Sc Sc2 1 0.02321100 0.29886400 0.09484500 1
Sc Sc3 1 0.70113600 0.90515500 0.97678900 1
Sc Sc4 1 0.90515500 0.97678900 0.70113600 1
Sc Sc5 1 0.97678900 0.70113600 0.90515500 1
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.22002300 0.06979600 0.68019200 1
Br Br9 1 0.06979600 0.68019200 0.22002300 1
Br Br10 1 0.68019200 0.22002300 0.06979600 1
Br Br11 1 0.77997700 0.93020400 0.31980800 1
Br Br12 1 0.93020400 0.31980800 0.77997700 1
Br Br13 1 0.31980800 0.77997700 0.93020400 1
Br Br14 1 0.38545500 0.45850900 0.16442700 1
Br Br15 1 0.45850900 0.16442700 0.38545500 1
Br Br16 1 0.16442700 0.38545500 0.45850900 1
Br Br17 1 0.61454500 0.54149100 0.83557300 1
Br Br18 1 0.54149100 0.83557300 0.61454500 1
Br Br19 1 0.83557300 0.61454500 0.54149100 1
|
# generated using pymatgen
data_Sc7CoBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03578590
_cell_length_b 14.03578590
_cell_length_c 9.72965100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CoBr12
_chemical_formula_sum 'Sc21 Co3 Br36'
_cell_volume 1659.97430041
_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 0.15989067 0.11576233 0.13897333 1.0
Sc Sc1 1 0.95587167 0.84010933 0.13897333 1.0
Sc Sc2 1 0.88423767 0.04412833 0.13897333 1.0
Sc Sc3 1 0.84010933 0.88423767 0.86102667 1.0
Sc Sc4 1 0.04412833 0.15989067 0.86102667 1.0
Sc Sc5 1 0.11576233 0.95587167 0.86102667 1.0
Sc Sc6 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.82655733 0.44909567 0.47230667 1.0
Sc Sc8 1 0.62253833 0.17344267 0.47230667 1.0
Sc Sc9 1 0.55090433 0.37746167 0.47230667 1.0
Sc Sc10 1 0.50677600 0.21757100 0.19436000 1.0
Sc Sc11 1 0.71079500 0.49322400 0.19436000 1.0
Sc Sc12 1 0.78242900 0.28920500 0.19436000 1.0
Sc Sc13 1 0.66666667 0.33333333 0.83333333 1.0
Sc Sc14 1 0.49322400 0.78242900 0.80564000 1.0
Sc Sc15 1 0.28920500 0.50677600 0.80564000 1.0
Sc Sc16 1 0.21757100 0.71079500 0.80564000 1.0
Sc Sc17 1 0.17344267 0.55090433 0.52769333 1.0
Sc Sc18 1 0.37746167 0.82655733 0.52769333 1.0
Sc Sc19 1 0.44909567 0.62253833 0.52769333 1.0
Sc Sc20 1 0.33333333 0.66666667 0.16666667 1.0
Co Co21 1 0.00000000 0.00000000 0.00000000 1.0
Co Co22 1 0.66666667 0.33333333 0.33333333 1.0
Co Co23 1 0.33333333 0.66666667 0.66666667 1.0
Br Br24 1 0.89668600 0.64314500 0.32333700 1.0
Br Br25 1 0.74645900 0.10331400 0.32333700 1.0
Br Br26 1 0.35685500 0.25354100 0.32333700 1.0
Br Br27 1 0.10331400 0.35685500 0.67666300 1.0
Br Br28 1 0.25354100 0.89668600 0.67666300 1.0
Br Br29 1 0.64314500 0.74645900 0.67666300 1.0
Br Br30 1 0.04932467 0.17170333 0.33613033 1.0
Br Br31 1 0.12237867 0.95067533 0.33613033 1.0
Br Br32 1 0.82829667 0.87762133 0.33613033 1.0
Br Br33 1 0.95067533 0.82829667 0.66386967 1.0
Br Br34 1 0.87762133 0.04932467 0.66386967 1.0
Br Br35 1 0.17170333 0.12237867 0.66386967 1.0
Br Br36 1 0.56335267 0.97647833 0.65667033 1.0
Br Br37 1 0.41312567 0.43664733 0.65667033 1.0
Br Br38 1 0.02352167 0.58687433 0.65667033 1.0
Br Br39 1 0.76998067 0.69018833 0.00999633 1.0
Br Br40 1 0.92020767 0.23001933 0.00999633 1.0
Br Br41 1 0.30981167 0.07979233 0.00999633 1.0
Br Br42 1 0.71599133 0.50503667 0.66946367 1.0
Br Br43 1 0.78904533 0.28400867 0.66946367 1.0
Br Br44 1 0.49496333 0.21095467 0.66946367 1.0
Br Br45 1 0.61734200 0.16163000 0.99720300 1.0
Br Br46 1 0.54428800 0.38265800 0.99720300 1.0
Br Br47 1 0.83837000 0.45571200 0.99720300 1.0
Br Br48 1 0.23001933 0.30981167 0.99000367 1.0
Br Br49 1 0.07979233 0.76998067 0.99000367 1.0
Br Br50 1 0.69018833 0.92020767 0.99000367 1.0
Br Br51 1 0.43664733 0.02352167 0.34332967 1.0
Br Br52 1 0.58687433 0.56335267 0.34332967 1.0
Br Br53 1 0.97647833 0.41312567 0.34332967 1.0
Br Br54 1 0.38265800 0.83837000 0.00279700 1.0
Br Br55 1 0.45571200 0.61734200 0.00279700 1.0
Br Br56 1 0.16163000 0.54428800 0.00279700 1.0
Br Br57 1 0.28400867 0.49496333 0.33053633 1.0
Br Br58 1 0.21095467 0.71599133 0.33053633 1.0
Br Br59 1 0.50503667 0.78904533 0.33053633 1.0
|
[
[
5.1302098958054625,
5.3257888035143495,
4.419192972622769
],
[
5.022728027764619,
6.875505414705608,
1.308422377239641
],
[
2.4745783692467045,
7.419633166170297,
3.6107963985616305
],
[
-0.24165967946807396,
2.27015378610357,
-0.803969383564729
],
[
-0.134177811427229,
0.7204371749123112,
2.3068012118183985
],
[
2.413971847090685,
0.1763094234476222,
0.004427190496409524
],
[
2.4442751081686955,
3.7979712948089595,
1.8076117945290195
],
[
0,
0,
0
],
[
5.066698830104943,
5.924660513222416,
-1.5808549294907912
],
[
-0.5468029623848849,
7.065776180632946,
3.612196457966838
],
[
5.403807297392463,
2.429243207700528,
5.307522589852293
],
[
-0.17814861376755284,
1.6712820763955032,
5.196078518548831
],
[
5.4353531787222735,
0.5301664089849729,
0.0030271310912010725
],
[
-0.5152570810550752,
5.166699381917391,
-1.6922990007942535
],
[
2.3945509117228325,
4.668048538736745,
4.3377258964313
],
[
5.101411653682325,
4.113134548794796,
1.8434036755364
],
[
2.240118042404336,
6.346964537434814,
1.0189822650125928
],
[
2.493999304614557,
2.927894050881175,
-0.7225023073732605
],
[
-0.21286143734493534,
3.482808040823123,
1.7718199135216393
],
[
2.648432173933053,
1.2489780521831055,
2.596241324045447
]
] |
[
[
8.345650901747046,
0,
-2.5566241704709802
],
[
-3.4571006854096553,
7.595942589617919,
-2.5566241704709802
],
[
0,
0,
8.72847193
]
] |
[
21,
21,
21,
21,
21,
21,
21,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.813602
| 0.2235
| 0
| 148
| 148
|
[
"Br",
"Co",
"Sc"
] |
mp-1206351
|
mp-1206351
|
Pr(Sn3Ru2)2
|
# generated using pymatgen
data_Pr(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97599538
_cell_length_b 6.97599538
_cell_length_c 6.97599538
_cell_angle_alpha 89.65717463
_cell_angle_beta 120.19812731
_cell_angle_gamma 120.19812731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Sn3Ru2)2
_chemical_formula_sum 'Pr1 Sn6 Ru4'
_cell_volume 239.32749815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.64797000 0.11857500 0.11857500 1
Sn Sn2 1 0.35203000 0.47060600 0.47060600 1
Sn Sn3 1 0.00000000 0.88142500 0.52939400 1
Sn Sn4 1 0.00000000 0.52939400 0.88142500 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.34436900 0.75007700 0.75007700 1
Ru Ru8 1 0.65563100 0.40570800 0.40570800 1
Ru Ru9 1 0.00000000 0.24992300 0.59429200 1
Ru Ru10 1 0.00000000 0.59429200 0.24992300 1
|
# generated using pymatgen
data_Pr(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95509400
_cell_length_b 6.95509400
_cell_length_c 9.89501800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Sn3Ru2)2
_chemical_formula_sum 'Pr2 Sn12 Ru8'
_cell_volume 478.65499573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.32398500 0.32398500 0.79459000 1.0
Sn Sn3 1 0.67601500 0.67601500 0.79459000 1.0
Sn Sn4 1 0.82398500 0.17601500 0.70541000 1.0
Sn Sn5 1 0.17601500 0.82398500 0.70541000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn8 1 0.82398500 0.82398500 0.29459000 1.0
Sn Sn9 1 0.17601500 0.17601500 0.29459000 1.0
Sn Sn10 1 0.32398500 0.67601500 0.20541000 1.0
Sn Sn11 1 0.67601500 0.32398500 0.20541000 1.0
Sn Sn12 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.17218450 0.17218450 0.57789250 1.0
Ru Ru15 1 0.82781550 0.82781550 0.57789250 1.0
Ru Ru16 1 0.67218450 0.32781550 0.92210750 1.0
Ru Ru17 1 0.32781550 0.67218450 0.92210750 1.0
Ru Ru18 1 0.67218450 0.67218450 0.07789250 1.0
Ru Ru19 1 0.32781550 0.32781550 0.07789250 1.0
Ru Ru20 1 0.17218450 0.82781550 0.42210750 1.0
Ru Ru21 1 0.82781550 0.17218450 0.42210750 1.0
|
[
[
0,
0,
0
],
[
3.557016600173188,
5.01539893681331,
-3.2461475018683923
],
[
2.1363851105109157,
3.012306327543858,
-0.8050886478808815
],
[
-0.22335319004844645,
2.677796559046957,
2.0673582160511477
],
[
2.601010503497281,
0.6747039497775059,
2.06735821605115
],
[
3.0146458573307453,
7.47664898046544e-18,
-1.733563809705871
],
[
-0.996881101297511,
2.845051443295408,
-1.7335638097058725
],
[
1.0085716422441882,
1.4220875837254365,
4.156210067674217
],
[
2.398282904785006,
3.3815826246778298,
1.7682675253358122
],
[
3.7135477657677254,
2.3085202619129865,
-2.920498655328501
],
[
0.9506567113360179,
4.268015302865379,
-2.920498655328503
]
] |
[
[
6.029291714661491,
0,
-3.467127619411742
],
[
-1.993762202595022,
5.690102886590816,
-3.467127619411745
],
[
0,
0,
6.97599538
]
] |
[
59,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.336933
| 0
| 0
| 121
| 121
|
[
"Pr",
"Ru",
"Sn"
] |
mp-5928
|
mp-5928
|
Al2CdS4
|
# generated using pymatgen
data_Al2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49583876
_cell_length_b 6.49583876
_cell_length_c 6.49583876
_cell_angle_alpha 128.54579355
_cell_angle_beta 128.54579355
_cell_angle_gamma 75.74251720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CdS4
_chemical_formula_sum 'Al2 Cd1 S4'
_cell_volume 163.08297108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.10166400 0.64637700 0.01632100 1
S S4 1 0.63005600 0.08534300 0.98367900 1
S S5 1 0.35362300 0.36994400 0.45528700 1
S S6 1 0.91465700 0.89833600 0.54471300 1
|
# generated using pymatgen
data_Al2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63949600
_cell_length_b 5.63949600
_cell_length_c 10.25552800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CdS4
_chemical_formula_sum 'Al4 Cd2 S8'
_cell_volume 326.16594210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.71948300 0.26419600 0.36586000 1.0
S S7 1 0.28051700 0.73580400 0.36586000 1.0
S S8 1 0.76419600 0.78051700 0.13414000 1.0
S S9 1 0.23580400 0.21948300 0.13414000 1.0
S S10 1 0.21948300 0.76419600 0.86586000 1.0
S S11 1 0.78051700 0.23580400 0.86586000 1.0
S S12 1 0.26419600 0.28051700 0.63414000 1.0
S S13 1 0.73580400 0.71948300 0.63414000 1.0
|
[
[
0.38543064008851613,
3.706221449190983,
0.7998971689104373
],
[
0,
0,
0
],
[
1.9504413642340648,
2.470814299460655,
-2.4480222108306755
],
[
0.4158312682588789,
0.421733409517741,
4.295337847894839
],
[
2.438522641815821,
3.1941550688849603,
1.6283988028215166
],
[
0.7369092467621275,
4.439242869040576,
-1.322119816798601
],
[
4.210502300099432,
1.8281258503993443,
-1.4020281572404576
]
] |
[
[
5.0804628125251625,
0,
-2.448022210312902
],
[
-1.1795800840570325,
4.941628598921311,
-2.4480222113484498
],
[
0,
0,
6.49583876
]
] |
[
13,
13,
48,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.255046
| 2.7413
| 0
| 82
| 82
|
[
"Al",
"Cd",
"S"
] |
mp-8387
|
mp-8387
|
Tl6TeO6
|
# generated using pymatgen
data_Tl6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73049190
_cell_length_b 6.73049190
_cell_length_c 6.73049245
_cell_angle_alpha 92.78943776
_cell_angle_beta 92.78943776
_cell_angle_gamma 92.78943751
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl6TeO6
_chemical_formula_sum 'Tl6 Te1 O6'
_cell_volume 303.76776708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44381900 0.73682000 0.87057100 1
Tl Tl1 1 0.87057100 0.44381900 0.73682000 1
Tl Tl2 1 0.73682000 0.87057100 0.44381900 1
Tl Tl3 1 0.55618100 0.26318000 0.12942900 1
Tl Tl4 1 0.12942900 0.55618100 0.26318000 1
Tl Tl5 1 0.26318000 0.12942900 0.55618100 1
Te Te6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.95875400 0.03501700 0.71143100 1
O O8 1 0.71143100 0.95875400 0.03501700 1
O O9 1 0.03501700 0.71143100 0.95875400 1
O O10 1 0.04124600 0.96498300 0.28856900 1
O O11 1 0.28856900 0.04124600 0.96498300 1
O O12 1 0.96498300 0.28856900 0.04124600 1
|
# generated using pymatgen
data_Tl6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74721021
_cell_length_b 9.74721021
_cell_length_c 11.07571166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl6TeO6
_chemical_formula_sum 'Tl18 Te3 O18'
_cell_volume 911.30328678
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.76008233 0.81316567 0.68373667 1.0
Tl Tl1 1 0.18683433 0.94691667 0.68373667 1.0
Tl Tl2 1 0.05308333 0.23991767 0.68373667 1.0
Tl Tl3 1 0.23991767 0.18683433 0.31626333 1.0
Tl Tl4 1 0.81316567 0.05308333 0.31626333 1.0
Tl Tl5 1 0.94691667 0.76008233 0.31626333 1.0
Tl Tl6 1 0.42674900 0.14649900 0.01707000 1.0
Tl Tl7 1 0.85350100 0.28025000 0.01707000 1.0
Tl Tl8 1 0.71975000 0.57325100 0.01707000 1.0
Tl Tl9 1 0.90658433 0.52016767 0.64959667 1.0
Tl Tl10 1 0.47983233 0.38641667 0.64959667 1.0
Tl Tl11 1 0.61358333 0.09341567 0.64959667 1.0
Tl Tl12 1 0.09341567 0.47983233 0.35040333 1.0
Tl Tl13 1 0.52016767 0.61358333 0.35040333 1.0
Tl Tl14 1 0.38641667 0.90658433 0.35040333 1.0
Tl Tl15 1 0.57325100 0.85350100 0.98293000 1.0
Tl Tl16 1 0.14649900 0.71975000 0.98293000 1.0
Tl Tl17 1 0.28025000 0.42674900 0.98293000 1.0
Te Te18 1 0.00000000 0.00000000 0.00000000 1.0
Te Te19 1 0.66666667 0.33333333 0.33333333 1.0
Te Te20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.39035333 0.85696967 0.56840067 1.0
O O22 1 0.14303033 0.53338367 0.56840067 1.0
O O23 1 0.46661633 0.60964667 0.56840067 1.0
O O24 1 0.60964667 0.14303033 0.43159933 1.0
O O25 1 0.85696967 0.46661633 0.43159933 1.0
O O26 1 0.53338367 0.39035333 0.43159933 1.0
O O27 1 0.05702000 0.19030300 0.90173400 1.0
O O28 1 0.80969700 0.86671700 0.90173400 1.0
O O29 1 0.13328300 0.94298000 0.90173400 1.0
O O30 1 0.27631333 0.47636367 0.76493267 1.0
O O31 1 0.52363633 0.79994967 0.76493267 1.0
O O32 1 0.20005033 0.72368667 0.76493267 1.0
O O33 1 0.72368667 0.52363633 0.23506733 1.0
O O34 1 0.47636367 0.20005033 0.23506733 1.0
O O35 1 0.79994967 0.27631333 0.23506733 1.0
O O36 1 0.94298000 0.80969700 0.09826600 1.0
O O37 1 0.19030300 0.13328300 0.09826600 1.0
O O38 1 0.86671700 0.05702000 0.09826600 1.0
|
[
[
1.5779662568151211,
3.734040971541932,
0.6027443595843222
],
[
3.694426785521264,
0.8689494767093814,
1.5467637549929594
],
[
0.7795833598812056,
1.7669156315846914,
3.6147754100394747
],
[
4.800659574209228,
2.979674476382273,
5.472660655874057
],
[
2.684199045503085,
5.844765971214824,
4.528641260465419
],
[
5.599042471143143,
4.946799816339514,
2.460629605418904
],
[
0,
0,
0
],
[
6.4729305910711155,
0.2769139073650818,
1.6126274887183591
],
[
0.17804057759251993,
1.93737015309204,
6.386781964766677
],
[
1.6080608000950314,
6.478621274084244,
-0.13298719027955921
],
[
-0.09430476004676491,
6.436801540559124,
4.462777526740019
],
[
6.20058525343183,
4.776345294832165,
-0.31137694930829846
],
[
4.770565030929318,
0.23509417383996092,
6.208392205737938
]
] |
[
[
6.722517112603137,
0,
-0.32754371727081066
],
[
-0.3438912815787874,
6.713715447924206,
-0.32754371727081066
],
[
0,
0,
6.73049245
]
] |
[
81,
81,
81,
81,
81,
81,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.105731
| 1.6597
| 0
| 148
| 148
|
[
"O",
"Te",
"Tl"
] |
mp-1186515
|
mp-1186515
|
PrCuO3
|
# generated using pymatgen
data_PrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84648400
_cell_length_b 3.84648400
_cell_length_c 3.84648400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuO3
_chemical_formula_sum 'Pr1 Cu1 O3'
_cell_volume 56.91042001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84648400
_cell_length_b 3.84648400
_cell_length_c 3.84648400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuO3
_chemical_formula_sum 'Pr1 Cu1 O3'
_cell_volume 56.91042001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9232419999999997,
1.923242,
1.9232420000000001
],
[
1.9232419999999997,
1.923242,
2.3552921592857537e-16
],
[
1.923242,
0,
1.9232420000000001
],
[
-1.1776460796428768e-16,
1.923242,
1.9232420000000001
]
] |
[
[
3.846484,
0,
2.3552921592857537e-16
],
[
-2.3552921592857537e-16,
3.846484,
2.3552921592857537e-16
],
[
0,
0,
3.846484
]
] |
[
59,
29,
8,
8,
8
] |
[
1,
1,
1
] | -2.315498
| 0
| 0.024693
| 221
| 221
|
[
"Cu",
"O",
"Pr"
] |
mp-1080558
|
mp-1080558
|
Nd(GeIr)2
|
# generated using pymatgen
data_Nd(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27976900
_cell_length_b 4.27976900
_cell_length_c 10.20894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(GeIr)2
_chemical_formula_sum 'Nd2 Ge4 Ir4'
_cell_volume 186.99126029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25742400 1
Nd Nd1 1 0.50000000 0.00000000 0.74257600 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.00000000 0.50000000 0.86855200 1
Ge Ge5 1 0.50000000 0.00000000 0.13144800 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.62710600 1
Ir Ir9 1 0.50000000 0.00000000 0.37289400 1
|
# generated using pymatgen
data_Nd(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27976900
_cell_length_b 4.27976900
_cell_length_c 10.20894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(GeIr)2
_chemical_formula_sum 'Nd2 Ge4 Ir4'
_cell_volume 186.99126029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25742400 1.0
Nd Nd1 1 0.50000000 0.00000000 0.74257600 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.86855200 1.0
Ge Ge5 1 0.50000000 0.00000000 0.13144800 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.62710600 1.0
Ir Ir9 1 0.50000000 0.00000000 0.37289400 1.0
|
[
[
-1.310301351735017e-16,
2.1398845,
2.62802617056
],
[
2.1398845,
0,
7.58091382944
],
[
0,
0,
5.10447
],
[
2.1398845,
2.1398845,
5.10447
],
[
-1.310301351735017e-16,
2.1398845,
8.86699525488
],
[
2.1398845,
0,
1.3419447451200002
],
[
0,
0,
0
],
[
2.1398845,
2.1398845,
2.620602703470034e-16
],
[
-1.310301351735017e-16,
2.1398845,
6.402087527640001
],
[
2.1398845,
0,
3.80685247236
]
] |
[
[
4.279769,
0,
2.620602703470034e-16
],
[
-2.620602703470034e-16,
4.279769,
2.620602703470034e-16
],
[
0,
0,
10.20894
]
] |
[
60,
60,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.780109
| 0
| 0
| 129
| 129
|
[
"Ge",
"Ir",
"Nd"
] |
mp-1223668
|
mp-1223668
|
KMnSn3O8
|
# generated using pymatgen
data_KMnSn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55467700
_cell_length_b 7.55467700
_cell_length_c 10.45240758
_cell_angle_alpha 47.09960005
_cell_angle_beta 47.09960005
_cell_angle_gamma 24.81945962
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnSn3O8
_chemical_formula_sum 'K1 Mn1 Sn3 O8'
_cell_volume 179.55821475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49577900 0.49577900 0.00336200 1
Mn Mn1 1 0.16576300 0.16576300 0.18245000 1
Sn Sn2 1 0.82977200 0.82977200 0.82902500 1
Sn Sn3 1 0.65179200 0.65179200 0.50628100 1
Sn Sn4 1 0.35692900 0.35692900 0.47881100 1
O O5 1 0.16356500 0.16356500 0.37261600 1
O O6 1 0.82993500 0.82993500 0.63083700 1
O O7 1 0.45728800 0.45728800 0.70768200 1
O O8 1 0.54647700 0.54647700 0.28925100 1
O O9 1 0.19838700 0.19838700 0.95835000 1
O O10 1 0.79841600 0.79841600 0.05362200 1
O O11 1 0.84865000 0.84865000 0.35010900 1
O O12 1 0.15724700 0.15724700 0.63760600 1
|
# generated using pymatgen
data_KMnSn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75633601
_cell_length_b 3.24701800
_cell_length_c 10.45240758
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.18769252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnSn3O8
_chemical_formula_sum 'K2 Mn2 Sn6 O16'
_cell_volume 359.11642987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99577900 0.50000000 0.99663800 1.0
K K1 1 0.49577900 0.00000000 0.99663800 1.0
Mn Mn2 1 0.66576300 0.50000000 0.81755000 1.0
Mn Mn3 1 0.16576300 0.00000000 0.81755000 1.0
Sn Sn4 1 0.32977200 0.50000000 0.17097500 1.0
Sn Sn5 1 0.65179200 0.00000000 0.49371900 1.0
Sn Sn6 1 0.35692900 0.00000000 0.52118900 1.0
Sn Sn7 1 0.82977200 0.00000000 0.17097500 1.0
Sn Sn8 1 0.15179200 0.50000000 0.49371900 1.0
Sn Sn9 1 0.85692900 0.50000000 0.52118900 1.0
O O10 1 0.66356500 0.50000000 0.62738400 1.0
O O11 1 0.32993500 0.50000000 0.36916300 1.0
O O12 1 0.45728800 0.00000000 0.29231800 1.0
O O13 1 0.54647700 0.00000000 0.71074900 1.0
O O14 1 0.19838700 0.00000000 0.04165000 1.0
O O15 1 0.79841600 0.00000000 0.94637800 1.0
O O16 1 0.34865000 0.50000000 0.64989100 1.0
O O17 1 0.65724700 0.50000000 0.36239400 1.0
O O18 1 0.16356500 0.00000000 0.62738400 1.0
O O19 1 0.82993500 0.00000000 0.36916300 1.0
O O20 1 0.95728800 0.50000000 0.29231800 1.0
O O21 1 0.04647700 0.50000000 0.71074900 1.0
O O22 1 0.69838700 0.50000000 0.04165000 1.0
O O23 1 0.29841600 0.50000000 0.94637800 1.0
O O24 1 0.84865000 0.00000000 0.64989100 1.0
O O25 1 0.15724700 0.00000000 0.36239400 1.0
|
[
[
1.581283589782984,
0.03747822550441886,
0.3687577992015519
],
[
1.2878294288341825,
3.585692337118064,
1.7236066471515055
],
[
3.434840022384111,
3.773135107864279,
7.1498465974027825
],
[
2.3664346588673495,
1.402740631158013,
4.413180734642911
],
[
2.398096915450115,
5.956167967462232,
4.26699922637614
],
[
0.9896792015088847,
2.2151549450007555,
3.1001367692722557
],
[
3.745485258263776,
5.2328824808476195,
5.715628256139814
],
[
2.043243659697119,
2.7868306808051697,
5.905321624647115
],
[
2.702536877337848,
4.557846520768223,
2.86143002163249
],
[
1.6403433689158045,
4.757639399682626,
7.765472433341909
],
[
3.0815960848830577,
2.5788117740487517,
1.1113511371246976
],
[
4.186220187299586,
7.027838643992135,
3.6807986632493184
],
[
0.5740909842098982,
0.35338720505150994,
5.018866480272478
]
] |
[
[
3.1734325611261553,
0,
0.687351205975475
],
[
1.5673952874842136,
7.377603445751782,
0.43287871780986725
],
[
0,
0,
7.669387795289504
]
] |
[
19,
25,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.06526
| 0.1202
| 0.017034
| 8
| 8
|
[
"K",
"Mn",
"O",
"Sn"
] |
mp-862297
|
mp-862297
|
LiAlRh2
|
# generated using pymatgen
data_LiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20101048
_cell_length_b 4.20101048
_cell_length_c 4.20101048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlRh2
_chemical_formula_sum 'Li1 Al1 Rh2'
_cell_volume 52.42594865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94112600
_cell_length_b 5.94112600
_cell_length_c 5.94112600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlRh2
_chemical_formula_sum 'Li4 Al4 Rh8'
_cell_volume 209.70379422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.4254545314964395,
1.7150553466807716,
4.201010480000001
],
[
3.638181797244658,
2.5725830200211584,
6.30151572
],
[
1.2127272657482207,
0.8575276733403856,
2.1005052400000017
]
] |
[
[
3.638181797244658,
0,
2.1005052400000004
],
[
1.2127272657482187,
3.4301106933615455,
2.1005052400000004
],
[
0,
0,
4.20101048
]
] |
[
3,
13,
45,
45
] |
[
1,
1,
1
] | -0.669521
| 0
| 0
| 225
| 225
|
[
"Li",
"Al",
"Rh"
] |
mp-677072
|
mp-677072
|
Ca(InTe2)2
|
# generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85504168
_cell_length_b 6.85504168
_cell_length_c 6.85504168
_cell_angle_alpha 105.64616605
_cell_angle_beta 105.64616605
_cell_angle_gamma 117.42637328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InTe2)2
_chemical_formula_sum 'Ca1 In2 Te4'
_cell_volume 244.34372187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.00000000 0.50000000 1
Te Te3 1 0.56063100 0.06063100 0.12126300 1
Te Te4 1 0.43936900 0.56063100 0.50000000 1
Te Te5 1 0.06063100 0.93936900 0.50000000 1
Te Te6 1 0.93936900 0.43936900 0.87873700 1
|
# generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28470400
_cell_length_b 8.28470400
_cell_length_c 7.11995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InTe2)2
_chemical_formula_sum 'Ca2 In4 Te8'
_cell_volume 488.68744387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.00000000 1.0
In In3 1 0.00000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
Te Te6 1 0.31063150 0.81063150 0.25000000 1.0
Te Te7 1 0.81063150 0.68936850 0.25000000 1.0
Te Te8 1 0.18936850 0.31063150 0.25000000 1.0
Te Te9 1 0.68936850 0.18936850 0.25000000 1.0
Te Te10 1 0.81063150 0.31063150 0.75000000 1.0
Te Te11 1 0.31063150 0.18936850 0.75000000 1.0
Te Te12 1 0.68936850 0.81063150 0.75000000 1.0
Te Te13 1 0.18936850 0.68936850 0.75000000 1.0
|
[
[
1.4021237371028359,
2.6999097630803828,
-1.8487759569646482
],
[
4.702639753177595,
2.6999097630803828,
0.654356904679966
],
[
-0.496268541869088,
5.3998195261607655,
0.654356904426089
],
[
0.7716899226443279,
3.0273116205905626,
1.5787430342286088
],
[
3.470540344683323,
0.32739645769065323,
-0.3173181842486721
],
[
4.532615424569031,
2.3725133053897296,
3.474807950573253
],
[
-3.166350743485339,
5.072417668650586,
1.5787467315882175
]
] |
[
[
6.6010320321495195,
0,
-1.8487759567107704
],
[
-3.7967845579438477,
5.3998195261607655,
-1.848775957218527
],
[
0,
0,
6.85504168
]
] |
[
20,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.865455
| 1.1735
| 0.063909
| 97
| 97
|
[
"Ca",
"In",
"Te"
] |
mp-1112009
|
mp-1112009
|
Cs2NaMoBr6
|
# generated using pymatgen
data_Cs2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91176686
_cell_length_b 7.91176686
_cell_length_c 7.91176686
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoBr6
_chemical_formula_sum 'Cs2 Na1 Mo1 Br6'
_cell_volume 350.19137565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76556600 0.23443400 0.23443400 1
Br Br5 1 0.23443400 0.23443400 0.76556600 1
Br Br6 1 0.23443400 0.76556600 0.76556600 1
Br Br7 1 0.23443400 0.76556600 0.23443400 1
Br Br8 1 0.76556600 0.23443400 0.76556600 1
Br Br9 1 0.76556600 0.76556600 0.23443400 1
|
# generated using pymatgen
data_Cs2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18892800
_cell_length_b 11.18892800
_cell_length_c 11.18892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoBr6
_chemical_formula_sum 'Cs8 Na4 Mo4 Br24'
_cell_volume 1400.76550100
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23443400 0.00000000 1.0
Br Br17 1 0.73443400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76556600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73443400 1.0
Br Br20 1 0.00000000 0.50000000 0.26556600 1.0
Br Br21 1 0.76556600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73443400 0.50000000 1.0
Br Br23 1 0.73443400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26556600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23443400 1.0
Br Br26 1 0.00000000 0.00000000 0.76556600 1.0
Br Br27 1 0.76556600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23443400 0.50000000 1.0
Br Br29 1 0.23443400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76556600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23443400 1.0
Br Br32 1 0.50000000 0.50000000 0.76556600 1.0
Br Br33 1 0.26556600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73443400 0.00000000 1.0
Br Br35 1 0.23443400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26556600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73443400 1.0
Br Br38 1 0.50000000 0.00000000 0.26556600 1.0
Br Br39 1 0.26556600 0.50000000 0.00000000 1.0
|
[
[
2.2839303631932806,
1.614982647571825,
3.9558834300000014
],
[
6.85179108957984,
4.844947942715469,
11.867650289999998
],
[
4.56786072638656,
3.229965295143647,
7.911766859999999
],
[
0,
0,
0
],
[
3.3547922247229853,
4.945503222283882,
5.810670582057238
],
[
2.1417237230594126,
1.5144273680034124,
7.911766859999999
],
[
5.780929228050132,
1.5144273680034124,
10.012863137942759
],
[
3.3547922247229853,
4.9455032222838815,
10.012863137942759
],
[
5.780929228050133,
1.514427368003413,
5.810670582057239
],
[
6.993997729713705,
4.945503222283882,
7.911766859999998
]
] |
[
[
6.851791089579841,
0,
3.955883429999999
],
[
2.283930363193279,
6.459930590287291,
3.9558834299999988
],
[
0,
0,
7.911766859999999
]
] |
[
55,
55,
11,
42,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.591312
| 1.4759
| 0.028753
| 225
| 225
|
[
"Br",
"Cs",
"Mo",
"Na"
] |
mp-764721
|
mp-764721
|
LiVOF3
|
# generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02492835
_cell_length_b 7.02492835
_cell_length_c 4.72606182
_cell_angle_alpha 70.86729880
_cell_angle_beta 70.86729880
_cell_angle_gamma 39.33884358
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVOF3
_chemical_formula_sum 'Li2 V2 O2 F6'
_cell_volume 138.60052591
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74673300 0.25326700 0.50000000 1
Li Li1 1 0.25081500 0.74918500 0.00000000 1
V V2 1 0.58223100 0.03241500 0.21689300 1
V V3 1 0.96758500 0.41776900 0.78310700 1
O O4 1 0.83003100 0.77015500 0.47566100 1
O O5 1 0.22984500 0.16996900 0.52433900 1
F F6 1 0.46632000 0.37415500 0.28213100 1
F F7 1 0.86809600 0.97047500 0.87221700 1
F F8 1 0.26619500 0.33897300 0.92604900 1
F F9 1 0.62584500 0.53368000 0.71786900 1
F F10 1 0.66102700 0.73380500 0.07395100 1
F F11 1 0.02952600 0.13190400 0.12778300 1
|
# generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23005199
_cell_length_b 4.72908000
_cell_length_c 4.72606182
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.36911470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVOF3
_chemical_formula_sum 'Li4 V4 O4 F12'
_cell_volume 277.20105133
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.25326700 0.50000000 1.0
Li Li1 1 0.00000000 0.74918500 0.00000000 1.0
Li Li2 1 0.50000000 0.75326700 0.50000000 1.0
Li Li3 1 0.50000000 0.24918500 0.00000000 1.0
V V4 1 0.19267700 0.22509200 0.21689300 1.0
V V5 1 0.30732300 0.72509200 0.78310700 1.0
V V6 1 0.69267700 0.72509200 0.21689300 1.0
V V7 1 0.80732300 0.22509200 0.78310700 1.0
O O8 1 0.19990700 0.97006200 0.47566100 1.0
O O9 1 0.30009300 0.47006200 0.52433900 1.0
O O10 1 0.69990700 0.47006200 0.47566100 1.0
O O11 1 0.80009300 0.97006200 0.52433900 1.0
F F12 1 0.07976250 0.45391750 0.28213100 1.0
F F13 1 0.08071450 0.05118950 0.87221700 1.0
F F14 1 0.19741600 0.53638900 0.92604900 1.0
F F15 1 0.42023750 0.95391750 0.71786900 1.0
F F16 1 0.30258400 0.03638900 0.07395100 1.0
F F17 1 0.41928550 0.55118950 0.12778300 1.0
F F18 1 0.57976250 0.95391750 0.28213100 1.0
F F19 1 0.58071450 0.55118950 0.87221700 1.0
F F20 1 0.69741600 0.03638900 0.92604900 1.0
F F21 1 0.92023750 0.45391750 0.71786900 1.0
F F22 1 0.80258400 0.53638900 0.07395100 1.0
F F23 1 0.91928550 0.05118950 0.12778300 1.0
|
[
[
2.0926430046450304,
1.1191280189415689,
-1.1776441657722627
],
[
-0.4137140619886802,
3.310474419765462,
-1.1925332583329262
],
[
3.478675417084649,
0.14323435241855814,
3.053213507036786
],
[
0.7377281231130816,
1.846024130049317,
1.7061229803910545
],
[
1.91588144266089,
3.4031359767673806,
2.178149437568695
],
[
2.029968005382388,
0.7510535136890298,
1.8013132608916187
],
[
2.998672248903232,
1.6533039990487617,
4.196726883920289
],
[
0.03463699141906665,
4.288303506506252,
4.148188299358571
],
[
0.14300421026946233,
1.4978429166242757,
3.597143260517052
],
[
0.9650077928486129,
2.3582079037092734,
-0.16586739244047868
],
[
3.7295912014823163,
3.2425137737621483,
0.17116424016047843
],
[
3.8216121908314196,
0.5828531242146379,
-0.42699187806593164
]
] |
[
[
4.465003620661585,
0,
-1.5490006436217683
],
[
-0.5522188271103671,
4.418767620501561,
-1.5917740722691027
],
[
0,
0,
7.02492835
]
] |
[
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.959107
| 1.9093
| 0.024287
| 5
| 5
|
[
"F",
"Li",
"O",
"V"
] |
mp-1102044
|
mp-1102044
|
LaCo5
|
# generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05352200
_cell_length_b 6.42409048
_cell_length_c 6.42409048
_cell_angle_alpha 76.14859279
_cell_angle_beta 66.83839607
_cell_angle_gamma 66.83839607
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La2 Co10'
_cell_volume 175.40194341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03189900 0.00000000 0.00000000 1
La La1 1 0.01133500 0.50000000 0.50000000 1
Co Co2 1 0.67331600 0.32001700 0.32001700 1
Co Co3 1 0.31334900 0.67998300 0.67998300 1
Co Co4 1 0.38443600 0.15603800 0.15603800 1
Co Co5 1 0.69651200 0.84396200 0.84396200 1
Co Co6 1 0.51871600 0.25809500 0.74190500 1
Co Co7 1 0.51871600 0.74190500 0.25809500 1
Co Co8 1 0.51808100 0.50598700 0.99371200 1
Co Co9 1 0.01777900 0.49401300 0.00628800 1
Co Co10 1 0.01777900 0.00628800 0.49401300 1
Co Co11 1 0.51808100 0.99371200 0.50598700 1
|
# generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05352200
_cell_length_b 7.92325201
_cell_length_c 8.76126401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La4 Co20'
_cell_volume 350.80388736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.96810100 0.00000000 0.00000000 1.0
La La1 1 0.98866500 0.50000000 0.00000000 1.0
La La2 1 0.46810100 0.50000000 0.50000000 1.0
La La3 1 0.48866500 0.00000000 0.50000000 1.0
Co Co4 1 0.50666700 0.50000000 0.17998300 1.0
Co Co5 1 0.50666700 0.50000000 0.82001700 1.0
Co Co6 1 0.95952600 0.50000000 0.34396200 1.0
Co Co7 1 0.95952600 0.50000000 0.65603800 1.0
Co Co8 1 0.48128400 0.25809500 0.00000000 1.0
Co Co9 1 0.48128400 0.74190500 0.00000000 1.0
Co Co10 1 0.23206950 0.25613750 0.75015050 1.0
Co Co11 1 0.23206950 0.74386250 0.24984950 1.0
Co Co12 1 0.23206950 0.25613750 0.24984950 1.0
Co Co13 1 0.23206950 0.74386250 0.75015050 1.0
Co Co14 1 0.00666700 0.00000000 0.67998300 1.0
Co Co15 1 0.00666700 0.00000000 0.32001700 1.0
Co Co16 1 0.45952600 0.00000000 0.84396200 1.0
Co Co17 1 0.45952600 0.00000000 0.15603800 1.0
Co Co18 1 0.98128400 0.75809500 0.50000000 1.0
Co Co19 1 0.98128400 0.24190500 0.50000000 1.0
Co Co20 1 0.73206950 0.75613750 0.25015050 1.0
Co Co21 1 0.73206950 0.24386250 0.74984950 1.0
Co Co22 1 0.73206950 0.75613750 0.74984950 1.0
Co Co23 1 0.73206950 0.24386250 0.25015050 1.0
|
[
[
0.14820925250571756,
0,
0.0634050348300964
],
[
1.097826996679369,
2.9382889947524666,
4.003554290483604
],
[
3.7973026979266136,
1.8806048584674002,
3.8863280588718556
],
[
2.8772684517457776,
3.995973131037533,
6.03689502571737
],
[
2.1123380367139166,
0.9169694763263708,
2.0065181391705886
],
[
5.000291138413711,
4.959608513178562,
8.104109469036493
],
[
2.949562525519267,
1.5167153962012758,
6.194045870936204
],
[
3.960882448472312,
4.359862593303657,
3.8300858127695925
],
[
3.4647869207435313,
2.9734720671756323,
8.191661974303555
],
[
1.1152523603486535,
2.9031059223293005,
0.8355045967090196
],
[
0.0957488167627958,
0.03695192239800702,
3.218593865986857
],
[
4.484290464329389,
5.839626067106926,
5.808572705025717
]
] |
[
[
4.646203721299025,
0,
1.9876809564593374
],
[
2.090324554996889,
5.876577989504933,
1.5379573736842733
],
[
0,
0,
6.42409048
]
] |
[
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.017946
| 0
| 0.032896
| 44
| 44
|
[
"Co",
"La"
] |
mp-27126
|
mp-27126
|
Na2Mn3Cl8
|
# generated using pymatgen
data_Na2Mn3Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88146632
_cell_length_b 7.88146632
_cell_length_c 7.88146574
_cell_angle_alpha 56.83161528
_cell_angle_beta 56.83161528
_cell_angle_gamma 56.83161857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn3Cl8
_chemical_formula_sum 'Na2 Mn3 Cl8'
_cell_volume 320.87167542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15868500 0.15868500 0.15868500 1
Na Na1 1 0.84131500 0.84131500 0.84131500 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
Cl Cl5 1 0.57665600 0.10332800 0.10332800 1
Cl Cl6 1 0.10332800 0.10332800 0.57665600 1
Cl Cl7 1 0.59623000 0.59623000 0.59623000 1
Cl Cl8 1 0.40377000 0.40377000 0.40377000 1
Cl Cl9 1 0.89667200 0.89667200 0.42334400 1
Cl Cl10 1 0.42334400 0.89667200 0.89667200 1
Cl Cl11 1 0.89667200 0.42334400 0.89667200 1
Cl Cl12 1 0.10332800 0.57665600 0.10332800 1
|
# generated using pymatgen
data_Na2Mn3Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50105767
_cell_length_b 7.50105767
_cell_length_c 19.75499890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn3Cl8
_chemical_formula_sum 'Na6 Mn9 Cl24'
_cell_volume 962.61505574
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.15868500 1.0
Na Na1 1 0.66666667 0.33333333 0.17464833 1.0
Na Na2 1 0.66666667 0.33333333 0.49201833 1.0
Na Na3 1 0.33333333 0.66666667 0.50798167 1.0
Na Na4 1 0.33333333 0.66666667 0.82535167 1.0
Na Na5 1 0.00000000 0.00000000 0.84131500 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
Cl Cl15 1 0.31555200 0.15777600 0.26110400 1.0
Cl Cl16 1 0.84222400 0.68444800 0.26110400 1.0
Cl Cl17 1 0.33333333 0.66666667 0.26289667 1.0
Cl Cl18 1 0.33333333 0.66666667 0.07043667 1.0
Cl Cl19 1 0.82444267 0.64888533 0.07222933 1.0
Cl Cl20 1 0.35111467 0.17555733 0.07222933 1.0
Cl Cl21 1 0.82444267 0.17555733 0.07222933 1.0
Cl Cl22 1 0.84222400 0.15777600 0.26110400 1.0
Cl Cl23 1 0.98221867 0.49110933 0.59443733 1.0
Cl Cl24 1 0.50889067 0.01778133 0.59443733 1.0
Cl Cl25 1 0.00000000 0.00000000 0.59623000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.40377000 1.0
Cl Cl27 1 0.49110933 0.98221867 0.40556267 1.0
Cl Cl28 1 0.01778133 0.50889067 0.40556267 1.0
Cl Cl29 1 0.49110933 0.50889067 0.40556267 1.0
Cl Cl30 1 0.50889067 0.49110933 0.59443733 1.0
Cl Cl31 1 0.64888533 0.82444267 0.92777067 1.0
Cl Cl32 1 0.17555733 0.35111467 0.92777067 1.0
Cl Cl33 1 0.66666667 0.33333333 0.92956333 1.0
Cl Cl34 1 0.66666667 0.33333333 0.73710333 1.0
Cl Cl35 1 0.15777600 0.31555200 0.73889600 1.0
Cl Cl36 1 0.68444800 0.84222400 0.73889600 1.0
Cl Cl37 1 0.15777600 0.84222400 0.73889600 1.0
Cl Cl38 1 0.17555733 0.82444267 0.92777067 1.0
|
[
[
1.4171072152481996,
0.9792495280832388,
5.262308151241416
],
[
7.513208915754729,
5.19177815621735,
9.75816621652501
],
[
4.4651580655014635,
3.085513842150294,
3.569504313883211
],
[
5.631661101563838,
6.171027684300588,
5.354256470824817
],
[
1.1665030360623734,
3.085513842150294,
1.7847521569416056
],
[
2.0270288032909325,
3.55856014031804,
4.135024869640682
],
[
0.9227517051842705,
0.6376399485634112,
2.44547853175897
],
[
5.324522386787876,
3.679351836210541,
5.921923639652574
],
[
3.605793744215053,
2.4916758480900487,
9.098550728113848
],
[
8.007564425818657,
5.533387735737178,
12.574995836007455
],
[
6.903287327711995,
2.612467543982548,
10.885449498125743
],
[
4.884872850269966,
5.533387735737178,
10.885449498125743
],
[
4.045443280732962,
0.637639948563411,
4.135024869640683
]
] |
[
[
6.597310058878181,
0,
3.5695043138832117
],
[
2.3330060721247468,
6.171027684300588,
3.569504313883211
],
[
0,
0,
7.88146574
]
] |
[
11,
11,
25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.688164
| 1.9366
| 0
| 166
| 166
|
[
"Cl",
"Mn",
"Na"
] |
mp-9657
|
mp-9657
|
LiAsO3
|
# generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59387119
_cell_length_b 5.59387119
_cell_length_c 5.59387077
_cell_angle_alpha 51.93151081
_cell_angle_beta 51.93151081
_cell_angle_gamma 51.93150381
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAsO3
_chemical_formula_sum 'Li2 As2 O6'
_cell_volume 100.28833751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13330800 0.13330800 0.13330800 1
Li Li1 1 0.86669200 0.86669200 0.86669200 1
As As2 1 0.33852000 0.33852000 0.33852000 1
As As3 1 0.66148000 0.66148000 0.66148000 1
O O4 1 0.93566700 0.29664500 0.54945600 1
O O5 1 0.54945600 0.93566700 0.29664500 1
O O6 1 0.70335500 0.45054400 0.06433300 1
O O7 1 0.06433300 0.70335500 0.45054400 1
O O8 1 0.45054400 0.06433300 0.70335500 1
O O9 1 0.29664500 0.54945600 0.93566700 1
|
# generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89837222
_cell_length_b 4.89837222
_cell_length_c 14.47896359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAsO3
_chemical_formula_sum 'Li6 As6 O18'
_cell_volume 300.86500363
_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 0.66666667 0.33333333 0.20002533 1.0
Li Li1 1 0.00000000 0.00000000 0.13330800 1.0
Li Li2 1 0.33333333 0.66666667 0.53335867 1.0
Li Li3 1 0.66666667 0.33333333 0.46664133 1.0
Li Li4 1 0.00000000 0.00000000 0.86669200 1.0
Li Li5 1 0.33333333 0.66666667 0.79997467 1.0
As As6 1 0.33333333 0.66666667 0.32814667 1.0
As As7 1 0.33333333 0.66666667 0.00518667 1.0
As As8 1 0.00000000 0.00000000 0.66148000 1.0
As As9 1 0.00000000 0.00000000 0.33852000 1.0
As As10 1 0.66666667 0.33333333 0.99481333 1.0
As As11 1 0.66666667 0.33333333 0.67185333 1.0
O O12 1 0.63061100 0.62220000 0.07274400 1.0
O O13 1 0.99158900 0.36938900 0.07274400 1.0
O O14 1 0.28886667 0.32492233 0.26058933 1.0
O O15 1 0.03605567 0.71113333 0.26058933 1.0
O O16 1 0.67507767 0.96394433 0.26058933 1.0
O O17 1 0.37780000 0.00841100 0.07274400 1.0
O O18 1 0.29727767 0.95553333 0.40607733 1.0
O O19 1 0.65825567 0.70272233 0.40607733 1.0
O O20 1 0.95553333 0.65825567 0.59392267 1.0
O O21 1 0.70272233 0.04446667 0.59392267 1.0
O O22 1 0.34174433 0.29727767 0.59392267 1.0
O O23 1 0.04446667 0.34174433 0.40607733 1.0
O O24 1 0.96394433 0.28886667 0.73941067 1.0
O O25 1 0.32492233 0.03605567 0.73941067 1.0
O O26 1 0.62220000 0.99158900 0.92725600 1.0
O O27 1 0.36938900 0.37780000 0.92725600 1.0
O O28 1 0.00841100 0.63061100 0.92725600 1.0
O O29 1 0.71113333 0.67507767 0.73941067 1.0
|
[
[
0.8109987341069633,
0.5426948568397435,
3.928551746179817
],
[
5.272647664510999,
3.5282900565918855,
5.954665124589058
],
[
2.059435978860152,
1.3781098128948748,
6.958859582851079
],
[
4.024210419757809,
2.692875100536754,
2.9243572879177955
],
[
2.8780713132321316,
3.8090862409958324,
3.8636679419439868
],
[
5.043534794097251,
2.236827086594489,
4.405864880484727
],
[
3.165606029574615,
2.8633475937867034,
6.8478452522869135
],
[
3.2055750853858305,
0.26189867243579684,
6.019548928824888
],
[
1.0401116045207113,
1.8341578268371397,
5.477351990284148
],
[
2.918040369043347,
1.2076373196449253,
3.0353716184819617
]
] |
[
[
4.403910759916781,
0,
2.1446730503844376
],
[
1.6797356387011813,
4.070984913431629,
2.1446730503844376
],
[
0,
0,
5.59387077
]
] |
[
3,
3,
33,
33,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.986835
| 3.4579
| 0
| 148
| 148
|
[
"As",
"Li",
"O"
] |
mp-867908
|
mp-867908
|
LaBiAu2
|
# generated using pymatgen
data_LaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22988620
_cell_length_b 5.22988620
_cell_length_c 5.22988620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBiAu2
_chemical_formula_sum 'La1 Bi1 Au2'
_cell_volume 101.14902946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39617599
_cell_length_b 7.39617599
_cell_length_c 7.39617599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBiAu2
_chemical_formula_sum 'La4 Bi4 Au8'
_cell_volume 404.59611682
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.019476205401108,
2.135092100470548,
5.229886199999998
],
[
1.5097381027005539,
1.0675460502352736,
2.6149430999999987
],
[
4.529214308101663,
3.202638150705823,
7.844829299999999
]
] |
[
[
4.529214308101664,
0,
2.6149430999999996
],
[
1.5097381027005534,
4.270184200941098,
2.614943099999999
],
[
0,
0,
5.229886199999999
]
] |
[
57,
83,
79,
79
] |
[
1,
1,
1
] | -0.679364
| 0
| 0.037692
| 225
| 225
|
[
"La",
"Bi",
"Au"
] |
mp-31171
|
mp-31171
|
Zn2AgAu
|
# generated using pymatgen
data_Zn2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216575
_cell_length_b 4.51216575
_cell_length_c 4.51216575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2AgAu
_chemical_formula_sum 'Zn2 Ag1 Au1'
_cell_volume 64.95912050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.75000000 0.75000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Zn2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38116600
_cell_length_b 6.38116600
_cell_length_c 6.38116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2AgAu
_chemical_formula_sum 'Zn8 Ag4 Au4'
_cell_volume 259.83648193
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn1 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn3 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn4 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.302550055195355,
0.9210419768635478,
2.2560828749999993
],
[
3.9076501655860647,
2.7631259305906424,
6.768248625
],
[
0,
0,
0
],
[
2.6051001103907105,
1.8420839537270948,
4.51216575
]
] |
[
[
3.907650165586065,
0,
2.2560828749999997
],
[
1.3025500551953544,
3.6841679074541895,
2.2560828749999997
],
[
0,
0,
4.51216575
]
] |
[
30,
30,
47,
79
] |
[
1,
1,
1
] | -0.155986
| 0
| 0
| 225
| 225
|
[
"Zn",
"Ag",
"Au"
] |
mp-9381
|
mp-9381
|
Zr6FeTe2
|
# generated using pymatgen
data_Zr6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84791633
_cell_length_b 7.84791633
_cell_length_c 3.60393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6FeTe2
_chemical_formula_sum 'Zr6 Fe1 Te2'
_cell_volume 192.22784497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.76008300 0.76008300 0.50000000 1
Zr Zr1 1 0.00000000 0.59751300 0.00000000 1
Zr Zr2 1 0.23991700 0.00000000 0.50000000 1
Zr Zr3 1 0.00000000 0.23991700 0.50000000 1
Zr Zr4 1 0.59751300 0.00000000 0.00000000 1
Zr Zr5 1 0.40248700 0.40248700 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Te Te7 1 0.66666700 0.33333300 0.50000000 1
Te Te8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_Zr6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84791633
_cell_length_b 7.84791633
_cell_length_c 3.60393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6FeTe2
_chemical_formula_sum 'Zr6 Fe1 Te2'
_cell_volume 192.22785047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.76008300 0.76008300 0.50000000 1.0
Zr Zr1 1 0.00000000 0.59751300 0.00000000 1.0
Zr Zr2 1 0.23991700 0.00000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.23991700 0.50000000 1.0
Zr Zr4 1 0.59751300 0.00000000 0.00000000 1.0
Zr Zr5 1 0.40248700 0.40248700 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Te Te7 1 0.66666667 0.33333333 0.50000000 1.0
Te Te8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
1.8019675000000006,
1.6305946237906057,
6.906492137190619
],
[
2.602084694824991e-15,
6.796494720218261,
0.765274191295619
],
[
1.801967500000002,
5.165900096427657,
2.9825341418731015
],
[
1.8019675,
5.578612701746007e-17,
1.88284854214461
],
[
3.6039350000000008,
2.7355007704564884,
1.579342281250968
],
[
3.6039350000000017,
4.060993949761774,
-2.344615820129927
],
[
0,
0,
0
],
[
1.8019675000000008,
2.265498240072754,
3.9239582737361105
],
[
1.8019675000000017,
4.530996480145508,
2.1747221935501817e-7
]
] |
[
[
3.603935,
0,
2.2067737310425582e-16
],
[
2.602084694824991e-15,
6.796494720218261,
-3.92395783879167
],
[
0,
0,
7.84791633
]
] |
[
40,
40,
40,
40,
40,
40,
26,
52,
52
] |
[
1,
1,
1
] | -0.622622
| 0
| 0
| 189
| 189
|
[
"Zr",
"Fe",
"Te"
] |
mp-1189134
|
mp-1189134
|
KNaW(OF2)2
|
# generated using pymatgen
data_KNaW(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16968900
_cell_length_b 6.16968900
_cell_length_c 8.39346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaW(OF2)2
_chemical_formula_sum 'K2 Na2 W2 O4 F8'
_cell_volume 319.49765442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 0.00000000 0.50000000 0.72628300 1
Na Na3 1 0.50000000 0.00000000 0.27371700 1
W W4 1 0.00000000 0.50000000 0.24113100 1
W W5 1 0.50000000 0.00000000 0.75886900 1
O O6 1 0.00000000 0.50000000 0.45572300 1
O O7 1 0.50000000 0.00000000 0.54427700 1
O O8 1 0.00000000 0.50000000 0.01832800 1
O O9 1 0.50000000 0.00000000 0.98167200 1
F F10 1 0.22616800 0.27383200 0.23232100 1
F F11 1 0.77383200 0.27383200 0.23232100 1
F F12 1 0.22616800 0.72616800 0.23232100 1
F F13 1 0.77383200 0.72616800 0.23232100 1
F F14 1 0.27383200 0.22616800 0.76767900 1
F F15 1 0.72616800 0.22616800 0.76767900 1
F F16 1 0.27383200 0.77383200 0.76767900 1
F F17 1 0.72616800 0.77383200 0.76767900 1
|
# generated using pymatgen
data_KNaW(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16968900
_cell_length_b 6.16968900
_cell_length_c 8.39346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaW(OF2)2
_chemical_formula_sum 'K2 Na2 W2 O4 F8'
_cell_volume 319.49765442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
Na Na2 1 0.00000000 0.50000000 0.72628300 1.0
Na Na3 1 0.50000000 0.00000000 0.27371700 1.0
W W4 1 0.00000000 0.50000000 0.24113100 1.0
W W5 1 0.50000000 0.00000000 0.75886900 1.0
O O6 1 0.00000000 0.50000000 0.45572300 1.0
O O7 1 0.50000000 0.00000000 0.54427700 1.0
O O8 1 0.00000000 0.50000000 0.01832800 1.0
O O9 1 0.50000000 0.00000000 0.98167200 1.0
F F10 1 0.22616800 0.27383200 0.23232100 1.0
F F11 1 0.77383200 0.27383200 0.23232100 1.0
F F12 1 0.22616800 0.72616800 0.23232100 1.0
F F13 1 0.77383200 0.72616800 0.23232100 1.0
F F14 1 0.27383200 0.22616800 0.76767900 1.0
F F15 1 0.72616800 0.22616800 0.76767900 1.0
F F16 1 0.27383200 0.77383200 0.76767900 1.0
F F17 1 0.72616800 0.77383200 0.76767900 1.0
|
[
[
3.0848445,
3.0848445,
3.777844942792317e-16
],
[
0,
0,
0
],
[
-1.8889224713961586e-16,
3.0848445,
6.096028761746
],
[
3.0848445,
0,
2.297433238254
],
[
-1.8889224713961586e-16,
3.0848445,
2.023923885522
],
[
3.0848445,
0,
6.369538114478
],
[
-1.8889224713961586e-16,
3.0848445,
3.825093683026
],
[
3.0848445,
0,
4.568368316974
],
[
-1.8889224713961586e-16,
3.0848445,
0.1538353715360002
],
[
3.0848445,
0,
8.239626628464
],
[
1.395386221752,
1.689458278248,
1.949977485302
],
[
4.774302778248,
1.689458278248,
1.9499774853020002
],
[
1.3953862217519999,
4.480230721752,
1.9499774853020002
],
[
4.774302778248,
4.480230721752,
1.9499774853020004
],
[
1.689458278248,
1.395386221752,
6.4434845146979995
],
[
4.480230721752,
1.395386221752,
6.443484514698
],
[
1.6894582782479999,
4.774302778248,
6.443484514698
],
[
4.480230721752,
4.774302778248,
6.443484514698
]
] |
[
[
6.169689,
0,
3.777844942792317e-16
],
[
-3.777844942792317e-16,
6.169689,
3.777844942792317e-16
],
[
0,
0,
8.393462
]
] |
[
19,
19,
11,
11,
74,
74,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.656932
| 3.1664
| 0.062428
| 129
| 129
|
[
"F",
"K",
"Na",
"O",
"W"
] |
mp-1219596
|
mp-1219596
|
Rb5Bi4
|
# generated using pymatgen
data_Rb5Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29745008
_cell_length_b 7.29745008
_cell_length_c 12.10316998
_cell_angle_alpha 70.21749089
_cell_angle_beta 70.21749089
_cell_angle_gamma 47.71984471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Bi4
_chemical_formula_sum 'Rb5 Bi4'
_cell_volume 443.00567972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40186600 0.40186600 0.88897800 1
Rb Rb1 1 0.59818100 0.59818100 0.10619900 1
Rb Rb2 1 0.75055900 0.75055900 0.66712300 1
Rb Rb3 1 0.26103000 0.26103000 0.33096300 1
Rb Rb4 1 0.52741700 0.52741700 0.48427300 1
Bi Bi5 1 0.04462900 0.04462900 0.67545900 1
Bi Bi6 1 0.95406900 0.95406900 0.32564600 1
Bi Bi7 1 0.10576200 0.10576200 0.89116200 1
Bi Bi8 1 0.89388700 0.89388700 0.10809800 1
|
# generated using pymatgen
data_Rb5Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.34757800
_cell_length_b 5.90366600
_cell_length_c 12.10316998
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.72046890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Bi4
_chemical_formula_sum 'Rb10 Bi8'
_cell_volume 886.01135919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90186600 0.50000000 0.11102200 1.0
Rb Rb1 1 0.09818100 0.50000000 0.89380100 1.0
Rb Rb2 1 0.75055900 0.00000000 0.33287700 1.0
Rb Rb3 1 0.26103000 0.00000000 0.66903700 1.0
Rb Rb4 1 0.02741700 0.50000000 0.51572700 1.0
Rb Rb5 1 0.40186600 0.00000000 0.11102200 1.0
Rb Rb6 1 0.59818100 0.00000000 0.89380100 1.0
Rb Rb7 1 0.25055900 0.50000000 0.33287700 1.0
Rb Rb8 1 0.76103000 0.50000000 0.66903700 1.0
Rb Rb9 1 0.52741700 0.00000000 0.51572700 1.0
Bi Bi10 1 0.04462900 0.00000000 0.32454100 1.0
Bi Bi11 1 0.95406900 0.00000000 0.67435400 1.0
Bi Bi12 1 0.60576200 0.50000000 0.10883800 1.0
Bi Bi13 1 0.39388700 0.50000000 0.89190200 1.0
Bi Bi14 1 0.54462900 0.50000000 0.32454100 1.0
Bi Bi15 1 0.45406900 0.50000000 0.67435400 1.0
Bi Bi16 1 0.10576200 0.00000000 0.10883800 1.0
Bi Bi17 1 0.89388700 0.00000000 0.89190200 1.0
|
[
[
3.077792270059104,
2.0128047656032892,
11.715553161126985
],
[
5.190879445505644,
4.568350883262039,
3.514683284010228
],
[
6.4031147157717525,
5.4481710404940795,
10.640227364655834
],
[
1.8655337617981387,
0.9627257835727638,
4.590099266903519
],
[
4.185627645103863,
3.0189320408513005,
7.416055316657308
],
[
0.8526323317220715,
1.541145965262256,
8.521159434662064
],
[
7.400124788909475,
5.018852602692862,
6.770841391855503
],
[
2.8833253850307257,
5.87756808045348,
12.470277167811158
],
[
5.374723793079283,
0.6820571272502808,
2.8011852373542836
]
] |
[
[
5.716936440668134,
0,
1.4730614259991195
],
[
2.5394574844399864,
6.550179848362422,
1.9746081405991842
],
[
0,
0,
11.830216858664333
]
] |
[
37,
37,
37,
37,
37,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.335694
| 0
| 0.000792
| 8
| 8
|
[
"Bi",
"Rb"
] |
mp-640024
|
mp-640024
|
HfInNi2
|
# generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38114028
_cell_length_b 4.38114028
_cell_length_c 4.38114028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInNi2
_chemical_formula_sum 'Hf1 In1 Ni2'
_cell_volume 59.46295381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19586800
_cell_length_b 6.19586800
_cell_length_c 6.19586800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInNi2
_chemical_formula_sum 'Hf4 In4 Ni8'
_cell_volume 237.85181556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.529452520015512,
1.788593029592371,
4.381140280000002
],
[
0,
0,
0
],
[
1.2647262600077567,
0.8942965147961859,
2.190570140000002
],
[
3.7941787800232687,
2.682889544388556,
6.571710420000001
]
] |
[
[
3.7941787800232687,
0,
2.1905701400000006
],
[
1.2647262600077565,
3.5771860591847404,
2.1905701400000006
],
[
0,
0,
4.38114028
]
] |
[
72,
49,
28,
28
] |
[
1,
1,
1
] | -0.394807
| 0
| 0.034664
| 225
| 225
|
[
"Hf",
"In",
"Ni"
] |
mp-1177965
|
mp-1177965
|
Li2Mn3F8
|
# generated using pymatgen
data_Li2Mn3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38303100
_cell_length_b 5.80088178
_cell_length_c 6.12272542
_cell_angle_alpha 108.31619177
_cell_angle_beta 89.79731708
_cell_angle_gamma 116.77367434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3F8
_chemical_formula_sum 'Li2 Mn3 F8'
_cell_volume 159.88217295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43902900 0.90471900 0.25233900 1
Li Li1 1 0.56097100 0.09528100 0.74766100 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.23013000 0.46253000 0.64560800 1
Mn Mn4 1 0.76987000 0.53747000 0.35439200 1
F F5 1 0.21228000 0.75676500 0.94783000 1
F F6 1 0.21567000 0.72866400 0.45734500 1
F F7 1 0.31893200 0.23659300 0.31936600 1
F F8 1 0.28482800 0.22279500 0.81215100 1
F F9 1 0.71517200 0.77720500 0.18784900 1
F F10 1 0.68106800 0.76340700 0.68063400 1
F F11 1 0.78433000 0.27133600 0.54265500 1
F F12 1 0.78772000 0.24323500 0.05217000 1
|
# generated using pymatgen
data_Li2Mn3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38303100
_cell_length_b 5.80088178
_cell_length_c 6.12272542
_cell_angle_alpha 108.31619177
_cell_angle_beta 89.79731708
_cell_angle_gamma 116.77367434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3F8
_chemical_formula_sum 'Li2 Mn3 F8'
_cell_volume 159.88217292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43902900 0.90471900 0.25233900 1.0
Li Li1 1 0.56097100 0.09528100 0.74766100 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.23013000 0.46253000 0.64560800 1.0
Mn Mn4 1 0.76987000 0.53747000 0.35439200 1.0
F F5 1 0.21228000 0.75676500 0.94783000 1.0
F F6 1 0.21567000 0.72866400 0.45734500 1.0
F F7 1 0.31893200 0.23659300 0.31936600 1.0
F F8 1 0.28482800 0.22279500 0.81215100 1.0
F F9 1 0.71517200 0.77720500 0.18784900 1.0
F F10 1 0.68106800 0.76340700 0.68063400 1.0
F F11 1 0.78433000 0.27133600 0.54265500 1.0
F F12 1 0.78772000 0.24323500 0.05217000 1.0
|
[
[
5.378014265517511,
4.388790054030859,
6.237698419484999
],
[
2.611658580875598,
0.4622079398554847,
1.72705881176712
],
[
0,
0,
0
],
[
5.349873777651866,
2.2437321021122503,
3.027692355903
],
[
2.639799068741243,
2.607265891774093,
4.937064875349118
],
[
6.212935453609139,
3.671065496843399,
1.7139972446824854
],
[
6.121436903701506,
3.5347476022171986,
4.665809841841851
],
[
4.282908401092148,
1.1477121683675517,
4.6116107734134
],
[
4.430523232730514,
1.0807780980479078,
1.5699193389355774
],
[
3.5591496136625946,
3.770219895838436,
6.3948378923165405
],
[
3.706764445300961,
3.7032858255187917,
3.3531464578387187
],
[
1.8682359426916038,
1.316250391669145,
3.2989473894102677
],
[
1.7767373927839707,
1.1799324970429448,
6.2507599865696335
]
] |
[
[
5.382997318961612,
0,
0.019042347888064227
],
[
2.6066755274314968,
4.8509979938863435,
1.822989463364054
],
[
0,
0,
6.12272542
]
] |
[
3,
3,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.004576
| 3.1398
| 0.024555
| 2
| 2
|
[
"F",
"Li",
"Mn"
] |
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