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-1104168
|
mp-1104168
|
NaEuAsS4
|
# generated using pymatgen
data_NaEuAsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07158010
_cell_length_b 6.07158010
_cell_length_c 10.01481300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.36845845
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuAsS4
_chemical_formula_sum 'Na2 Eu2 As2 S8'
_cell_volume 343.80773066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40706200 0.77781300 0.75000000 1
Na Na1 1 0.77781300 0.40706200 0.25000000 1
Eu Eu2 1 0.03822800 0.03822800 0.00000000 1
Eu Eu3 1 0.03822800 0.03822800 0.50000000 1
As As4 1 0.34990900 0.77994700 0.25000000 1
As As5 1 0.77994700 0.34990900 0.75000000 1
S S6 1 0.16818900 0.59849700 0.06774800 1
S S7 1 0.59849700 0.16818900 0.93225200 1
S S8 1 0.16818900 0.59849700 0.43225200 1
S S9 1 0.59849700 0.16818900 0.56774800 1
S S10 1 0.74094800 0.86764100 0.25000000 1
S S11 1 0.86764100 0.74094800 0.75000000 1
S S12 1 0.12753000 0.30508100 0.75000000 1
S S13 1 0.30508100 0.12753000 0.25000000 1
|
# generated using pymatgen
data_NaEuAsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84574800
_cell_length_b 10.02956001
_cell_length_c 10.01481300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuAsS4
_chemical_formula_sum 'Na4 Eu4 As4 S16'
_cell_volume 687.61546214
_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 0.59243750 0.81462450 0.75000000 1.0
Na Na1 1 0.59243750 0.18537550 0.25000000 1.0
Na Na2 1 0.09243750 0.31462450 0.75000000 1.0
Na Na3 1 0.09243750 0.68537550 0.25000000 1.0
Eu Eu4 1 0.03822800 0.00000000 0.00000000 1.0
Eu Eu5 1 0.03822800 0.00000000 0.50000000 1.0
Eu Eu6 1 0.53822800 0.50000000 0.00000000 1.0
Eu Eu7 1 0.53822800 0.50000000 0.50000000 1.0
As As8 1 0.56492800 0.78498100 0.25000000 1.0
As As9 1 0.56492800 0.21501900 0.75000000 1.0
As As10 1 0.06492800 0.28498100 0.25000000 1.0
As As11 1 0.06492800 0.71501900 0.75000000 1.0
S S12 1 0.38334300 0.78484600 0.06774800 1.0
S S13 1 0.38334300 0.21515400 0.93225200 1.0
S S14 1 0.38334300 0.78484600 0.43225200 1.0
S S15 1 0.38334300 0.21515400 0.56774800 1.0
S S16 1 0.80429450 0.93665350 0.25000000 1.0
S S17 1 0.80429450 0.06334650 0.75000000 1.0
S S18 1 0.21630550 0.91122450 0.75000000 1.0
S S19 1 0.21630550 0.08877550 0.25000000 1.0
S S20 1 0.88334300 0.28484600 0.06774800 1.0
S S21 1 0.88334300 0.71515400 0.93225200 1.0
S S22 1 0.88334300 0.28484600 0.43225200 1.0
S S23 1 0.88334300 0.71515400 0.56774800 1.0
S S24 1 0.30429450 0.43665350 0.25000000 1.0
S S25 1 0.30429450 0.56334650 0.75000000 1.0
S S26 1 0.71630550 0.41122450 0.75000000 1.0
S S27 1 0.71630550 0.58877550 0.25000000 1.0
|
[
[
3.82202438783523,
2.3016094236915445,
2.5037032500000005
],
[
0.7507800513022517,
4.397909239058894,
7.51110975
],
[
0.14753384795809485,
0.21614870719664417,
10.014813
],
[
0.14753384795809485,
0.21614870719664417,
5.0074065
],
[
3.9614187955950446,
1.9784550064473831,
7.51110975
],
[
0.39905005756340506,
4.409975299045229,
2.5037032500000005
],
[
3.2617436184304527,
0.9509740220439569,
9.336329448876
],
[
-0.3028617581291052,
3.38402094828581,
0.6784835511239995
],
[
3.2617436184304527,
0.9509740220439569,
5.685890051124
],
[
-0.3028617581291052,
3.38402094828581,
4.328922948876
],
[
3.628777539318372,
4.189467204665144,
7.511109750000001
],
[
2.5792721874019326,
4.9058145982212915,
2.5037032500000005
],
[
1.5701934072881143,
0.7210799578525696,
2.50370325
],
[
0.09938819517603144,
1.724988587952794,
7.51110975
]
] |
[
[
6.071580099999999,
0,
3.717770567615883e-16
],
[
-2.212266299694076,
5.654198681506858,
3.7177705676158836e-16
],
[
0,
0,
10.014813
]
] |
[
11,
11,
63,
63,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.227865
| 0
| 0.000339
| 40
| 40
|
[
"As",
"Eu",
"Na",
"S"
] |
mp-973286
|
mp-973286
|
LiLu2Pd
|
# generated using pymatgen
data_LiLu2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92167533
_cell_length_b 4.92167533
_cell_length_c 4.92167533
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Pd
_chemical_formula_sum 'Li1 Lu2 Pd1'
_cell_volume 84.29928383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiLu2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96030000
_cell_length_b 6.96030000
_cell_length_c 6.96030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Pd
_chemical_formula_sum 'Li4 Lu8 Pd4'
_cell_volume 337.19713551
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu8 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu9 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu10 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.84153057663944,
2.0092655396906682,
4.9216753299999985
],
[
4.262295864959159,
3.0138983095360032,
7.382512994999999
],
[
1.4207652883197195,
1.004632769845334,
2.460837664999999
],
[
0,
0,
0
]
] |
[
[
4.262295864959159,
0,
2.460837665
],
[
1.420765288319719,
4.018531079381337,
2.460837665
],
[
0,
0,
4.921675329999999
]
] |
[
3,
71,
71,
46
] |
[
1,
1,
1
] | -0.472336
| 0
| 0.014818
| 225
| 225
|
[
"Li",
"Lu",
"Pd"
] |
mp-1186016
|
mp-1186016
|
Mo3Pt
|
# generated using pymatgen
data_Mo3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97398400
_cell_length_b 3.97398400
_cell_length_c 3.97398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3Pt
_chemical_formula_sum 'Mo3 Pt1'
_cell_volume 62.75933638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.50000000 0.50000000 1
Mo Mo1 1 0.50000000 0.00000000 0.50000000 1
Mo Mo2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mo3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97398400
_cell_length_b 3.97398400
_cell_length_c 3.97398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3Pt
_chemical_formula_sum 'Mo3 Pt1'
_cell_volume 62.75933638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo1 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2166816963656988e-16,
1.986992,
1.9869920000000003
],
[
1.986992,
0,
1.9869920000000003
],
[
1.9869919999999999,
1.986992,
2.4333633927313976e-16
],
[
0,
0,
0
]
] |
[
[
3.973984,
0,
2.4333633927313976e-16
],
[
-2.4333633927313976e-16,
3.973984,
2.4333633927313976e-16
],
[
0,
0,
3.973984
]
] |
[
42,
42,
42,
78
] |
[
1,
1,
1
] | -0.08548
| 0
| 0.073922
| 221
| 221
|
[
"Mo",
"Pt"
] |
mp-570436
|
mp-570436
|
CaIr2
|
# generated using pymatgen
data_CaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36902361
_cell_length_b 5.36902361
_cell_length_c 5.36902361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIr2
_chemical_formula_sum 'Ca2 Ir4'
_cell_volume 109.43870426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.62500000 0.62500000 0.62500000 1
Ir Ir3 1 0.12500000 0.62500000 0.62500000 1
Ir Ir4 1 0.62500000 0.12500000 0.62500000 1
Ir Ir5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_CaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59294601
_cell_length_b 7.59294601
_cell_length_c 7.59294601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIr2
_chemical_formula_sum 'Ca8 Ir16'
_cell_volume 437.75481806
_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
Ca Ca0 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca4 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.12500000 0.12500000 0.12500000 1.0
Ir Ir9 1 0.37500000 0.62500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.37500000 0.12500000 1.0
Ir Ir11 1 0.12500000 0.87500000 0.87500000 1.0
Ir Ir12 1 0.12500000 0.62500000 0.62500000 1.0
Ir Ir13 1 0.37500000 0.12500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.87500000 0.62500000 1.0
Ir Ir15 1 0.12500000 0.37500000 0.37500000 1.0
Ir Ir16 1 0.62500000 0.12500000 0.62500000 1.0
Ir Ir17 1 0.87500000 0.62500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.37500000 0.62500000 1.0
Ir Ir19 1 0.62500000 0.87500000 0.37500000 1.0
Ir Ir20 1 0.62500000 0.62500000 0.12500000 1.0
Ir Ir21 1 0.87500000 0.12500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.87500000 0.12500000 1.0
Ir Ir23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
4.649710839778433,
3.2878420653639266,
8.053535414999999
],
[
0,
0,
0
],
[
4.649710839778434,
1.643921032681963,
5.369023609999998
],
[
2.3248554198892175,
1.6439210326819627,
6.711279512499999
],
[
2.3248554198892166,
1.6439210326819635,
4.026767707499999
],
[
3.0998072265189553,
3.8358157429245816,
5.369023609999999
]
] |
[
[
4.649710839778435,
0,
2.6845118049999996
],
[
1.5499036132594768,
4.383789420485236,
2.684511805
],
[
0,
0,
5.369023609999999
]
] |
[
20,
20,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.473097
| 0
| 0
| 227
| 227
|
[
"Ca",
"Ir"
] |
mp-1190297
|
mp-1190297
|
DyGa3
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97121356
_cell_length_b 9.97121356
_cell_length_c 9.97121333
_cell_angle_alpha 36.32624080
_cell_angle_beta 36.32624080
_cell_angle_gamma 36.32623546
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy4 Ga12'
_cell_volume 311.34530922
_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 0.87046300 0.87046300 0.87046300 1
Dy Dy1 1 0.12953700 0.12953700 0.12953700 1
Dy Dy2 1 0.71215100 0.71215100 0.71215100 1
Dy Dy3 1 0.28784900 0.28784900 0.28784900 1
Ga Ga4 1 0.39765300 0.83125600 0.39765300 1
Ga Ga5 1 0.39765300 0.39765300 0.83125600 1
Ga Ga6 1 0.83125600 0.39765300 0.39765300 1
Ga Ga7 1 0.60234700 0.16874400 0.60234700 1
Ga Ga8 1 0.60234700 0.60234700 0.16874400 1
Ga Ga9 1 0.16874400 0.60234700 0.60234700 1
Ga Ga10 1 0.20773600 0.70993200 0.20773600 1
Ga Ga11 1 0.20773600 0.20773600 0.70993200 1
Ga Ga12 1 0.70993200 0.20773600 0.20773600 1
Ga Ga13 1 0.79226400 0.29006800 0.79226400 1
Ga Ga14 1 0.79226400 0.79226400 0.29006800 1
Ga Ga15 1 0.29006800 0.79226400 0.79226400 1
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21652041
_cell_length_b 6.21652041
_cell_length_c 27.90860982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy12 Ga36'
_cell_volume 934.03588772
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.87046300 1.0
Dy Dy1 1 0.33333333 0.66666667 0.79620367 1.0
Dy Dy2 1 0.00000000 0.00000000 0.71215100 1.0
Dy Dy3 1 0.33333333 0.66666667 0.95451567 1.0
Dy Dy4 1 0.66666667 0.33333333 0.20379633 1.0
Dy Dy5 1 0.00000000 0.00000000 0.12953700 1.0
Dy Dy6 1 0.66666667 0.33333333 0.04548433 1.0
Dy Dy7 1 0.00000000 0.00000000 0.28784900 1.0
Dy Dy8 1 0.33333333 0.66666667 0.53712967 1.0
Dy Dy9 1 0.66666667 0.33333333 0.46287033 1.0
Dy Dy10 1 0.33333333 0.66666667 0.37881767 1.0
Dy Dy11 1 0.66666667 0.33333333 0.62118233 1.0
Ga Ga12 1 0.52213233 0.47786767 0.87552067 1.0
Ga Ga13 1 0.52213233 0.04426467 0.87552067 1.0
Ga Ga14 1 0.95573533 0.47786767 0.87552067 1.0
Ga Ga15 1 0.81120100 0.18879900 0.79114600 1.0
Ga Ga16 1 0.81120100 0.62240200 0.79114600 1.0
Ga Ga17 1 0.37759800 0.18879900 0.79114600 1.0
Ga Ga18 1 0.49926800 0.50073200 0.70846800 1.0
Ga Ga19 1 0.49926800 0.99853600 0.70846800 1.0
Ga Ga20 1 0.00146400 0.50073200 0.70846800 1.0
Ga Ga21 1 0.83406533 0.16593467 0.95819867 1.0
Ga Ga22 1 0.83406533 0.66813067 0.95819867 1.0
Ga Ga23 1 0.33186933 0.16593467 0.95819867 1.0
Ga Ga24 1 0.18879900 0.81120100 0.20885400 1.0
Ga Ga25 1 0.18879900 0.37759800 0.20885400 1.0
Ga Ga26 1 0.62240200 0.81120100 0.20885400 1.0
Ga Ga27 1 0.47786767 0.52213233 0.12447933 1.0
Ga Ga28 1 0.47786767 0.95573533 0.12447933 1.0
Ga Ga29 1 0.04426467 0.52213233 0.12447933 1.0
Ga Ga30 1 0.16593467 0.83406533 0.04180133 1.0
Ga Ga31 1 0.16593467 0.33186933 0.04180133 1.0
Ga Ga32 1 0.66813067 0.83406533 0.04180133 1.0
Ga Ga33 1 0.50073200 0.49926800 0.29153200 1.0
Ga Ga34 1 0.50073200 0.00146400 0.29153200 1.0
Ga Ga35 1 0.99853600 0.49926800 0.29153200 1.0
Ga Ga36 1 0.85546567 0.14453433 0.54218733 1.0
Ga Ga37 1 0.85546567 0.71093133 0.54218733 1.0
Ga Ga38 1 0.28906867 0.14453433 0.54218733 1.0
Ga Ga39 1 0.14453433 0.85546567 0.45781267 1.0
Ga Ga40 1 0.14453433 0.28906867 0.45781267 1.0
Ga Ga41 1 0.71093133 0.85546567 0.45781267 1.0
Ga Ga42 1 0.83260133 0.16739867 0.37513467 1.0
Ga Ga43 1 0.83260133 0.66520267 0.37513467 1.0
Ga Ga44 1 0.33479733 0.16739867 0.37513467 1.0
Ga Ga45 1 0.16739867 0.83260133 0.62486533 1.0
Ga Ga46 1 0.16739867 0.33479733 0.62486533 1.0
Ga Ga47 1 0.66520267 0.83260133 0.62486533 1.0
|
[
[
7.435740837769402,
4.601448867101525,
7.248550001160898
],
[
1.106541646114924,
0.6847595841497344,
6.598332734404034
],
[
6.083395013180707,
3.7645786347670356,
11.370673200323981
],
[
2.4588874707036195,
1.521629816484224,
2.476209535240951
],
[
5.958057296846214,
2.1020766492654173,
6.105052470290238
],
[
3.396864256564054,
2.1020766492654164,
5.264801529659651
],
[
4.539630528141588,
4.394192492353316,
6.105052470290237
],
[
2.5842251870381117,
3.1841318019858424,
7.741830265274695
],
[
5.145418227320271,
3.184131801985842,
8.582081205905281
],
[
4.002651955742737,
0.8920159588979426,
7.741830265274695
],
[
4.7408956849146,
1.0981357988291316,
10.499072189597658
],
[
1.7745395940721946,
1.0981357988291316,
9.525899353199115
],
[
3.098083597506561,
3.752848538213708,
10.49907218959766
],
[
3.801386798969725,
4.188072652422127,
3.347810545967275
],
[
6.767742889812131,
4.188072652422127,
4.3209833823658155
],
[
5.444198886377765,
1.5333599130375501,
3.347810545967275
]
] |
[
[
5.906769649384715,
0,
1.9378347027824663
],
[
2.635512834499611,
5.286208451251259,
1.9378347027824658
],
[
0,
0,
9.97121333
]
] |
[
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.527873
| 0
| 0.009615
| 166
| 166
|
[
"Dy",
"Ga"
] |
mp-1520883
|
mp-1520883
|
SrSmEuSbO6
|
# generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 90.09355652
_cell_angle_beta 89.62853927
_cell_angle_gamma 90.01676868
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmEuSbO6
_chemical_formula_sum 'Sr2 Sm2 Eu2 Sb2 O12'
_cell_volume 295.99643517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51248154 0.54729059 0.25091320 1
Sr Sr1 1 0.48751846 0.45270941 0.74908680 1
Sm Sm2 1 0.50000000 -0.00000000 -0.00000000 1
Sm Sm3 1 -0.00000000 0.50000000 0.50000000 1
Eu Eu4 1 0.98667727 0.04874081 0.24885238 1
Eu Eu5 1 0.01332273 0.95125919 0.75114762 1
Sb Sb6 1 -0.00000000 0.50000000 -0.00000000 1
Sb Sb7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.18302034 0.22035829 0.94878760 1
O O9 1 0.31452065 0.72260855 0.55048978 1
O O10 1 0.81697966 0.77964171 0.05121240 1
O O11 1 0.68547935 0.27739145 0.44951022 1
O O12 1 0.27689976 0.69045397 0.95178524 1
O O13 1 0.22195062 0.18853852 0.55057698 1
O O14 1 0.72310024 0.30954603 0.04821476 1
O O15 1 0.77804938 0.81146148 0.44942302 1
O O16 1 0.40258015 0.97303746 0.26835053 1
O O17 1 0.09034821 0.46834159 0.23177997 1
O O18 1 0.59741985 0.02696254 0.73164947 1
O O19 1 0.90965179 0.53165841 0.76822003 1
|
# generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 89.90644348
_cell_angle_beta 89.62853927
_cell_angle_gamma 89.98323132
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmEuSbO6
_chemical_formula_sum 'Sr2 Sm2 Eu2 Sb2 O12'
_cell_volume 295.99643517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48751846 0.54729059 0.74908680 1.0
Sr Sr1 1 0.51248154 0.45270941 0.25091320 1.0
Sm Sm2 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu4 1 0.01332273 0.04874081 0.75114762 1.0
Eu Eu5 1 0.98667727 0.95125919 0.24885238 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.81697966 0.22035829 0.05121240 1.0
O O9 1 0.68547935 0.72260855 0.44951022 1.0
O O10 1 0.18302034 0.77964171 0.94878760 1.0
O O11 1 0.31452065 0.27739145 0.55048978 1.0
O O12 1 0.72310024 0.69045397 0.04821476 1.0
O O13 1 0.77804938 0.18853852 0.44942302 1.0
O O14 1 0.27689976 0.30954603 0.95178524 1.0
O O15 1 0.22195062 0.81146148 0.55057698 1.0
O O16 1 0.59741985 0.97303746 0.73164947 1.0
O O17 1 0.90965179 0.46834159 0.76822003 1.0
O O18 1 0.40258015 0.02696254 0.26835053 1.0
O O19 1 0.09034821 0.53165841 0.23177997 1.0
|
[
[
2.8615943273996662,
3.2886514396066877,
6.312351490626936
],
[
3.007912665002803,
2.720316190563398,
2.130304663619114
],
[
2.933905964882019,
0,
0.019021403151492255
],
[
0.0008475313192156706,
3.0044838150850426,
4.202306673971533
],
[
0.07825789275702283,
0.29288194955827046,
6.3067202245024525
],
[
5.791249099645446,
5.716085680611815,
2.135935929743598
],
[
0.0008475313192156706,
3.0044838150850426,
8.399707413971534
],
[
2.933905964882019,
0,
4.216422143151492
],
[
4.794256516427015,
1.3241258316496327,
0.4631602567148505
],
[
4.023488774292215,
4.342131386234143,
3.8067167579350016
],
[
1.0752504759754542,
4.684841798520454,
7.9794958975312005
],
[
1.8460182181102538,
1.6668362439359439,
4.6359393963110485
],
[
4.244186577415342,
4.148915555852428,
0.4390367441482126
],
[
4.5657670185106705,
1.1329218637201752,
3.804266130359988
],
[
1.625320414987127,
1.8600520743176585,
8.003619410097839
],
[
1.3037399738917987,
4.87604576644991,
4.638390023886063
],
[
3.507196682352082,
5.846950600082919,
6.1743268962935005
],
[
5.338459493624444,
2.81424945417239,
6.488255657493103
],
[
2.362310310050388,
0.16201703008716614,
2.2683292579525505
],
[
0.5310474987780256,
3.1947181759976955,
1.9544004967529462
]
] |
[
[
5.867811929764038,
0,
0.03804280630298451
],
[
0.0016950626384313412,
6.008967630170086,
0.009811867943066507
],
[
0,
0,
8.39480148
]
] |
[
38,
38,
62,
62,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.03904
| 0.0193
| 0.010994
| 2
| 2
|
[
"Eu",
"O",
"Sb",
"Sm",
"Sr"
] |
mp-9069
|
mp-9069
|
K2NaAlAs2
|
# generated using pymatgen
data_K2NaAlAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91416716
_cell_length_b 8.91416716
_cell_length_c 8.91416716
_cell_angle_alpha 137.03706971
_cell_angle_beta 135.08862010
_cell_angle_gamma 63.89647492
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlAs2
_chemical_formula_sum 'K4 Na2 Al2 As4'
_cell_volume 336.29022817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08377700 0.32514300 0.75863400 1
K K1 1 0.43349100 0.17485700 0.25863400 1
K K2 1 0.91622300 0.67485700 0.24136600 1
K K3 1 0.56650900 0.82514300 0.74136600 1
Na Na4 1 0.50000000 0.75000000 0.25000000 1
Na Na5 1 0.50000000 0.25000000 0.75000000 1
Al Al6 1 0.00000000 0.75000000 0.75000000 1
Al Al7 1 0.00000000 0.25000000 0.25000000 1
As As8 1 0.10619300 0.90576800 0.20042500 1
As As9 1 0.89380700 0.09423200 0.79957500 1
As As10 1 0.29465700 0.59423200 0.70042500 1
As As11 1 0.70534300 0.40576800 0.29957500 1
|
# generated using pymatgen
data_K2NaAlAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52874000
_cell_length_b 6.80986800
_cell_length_c 15.12781400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlAs2
_chemical_formula_sum 'K8 Na4 Al4 As8'
_cell_volume 672.58045650
_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 0.50000000 0.25863400 0.17485700 1.0
K K1 1 0.50000000 0.75863400 0.32514300 1.0
K K2 1 0.00000000 0.24136600 0.32514300 1.0
K K3 1 0.00000000 0.74136600 0.17485700 1.0
K K4 1 0.00000000 0.75863400 0.67485700 1.0
K K5 1 0.00000000 0.25863400 0.82514300 1.0
K K6 1 0.50000000 0.74136600 0.82514300 1.0
K K7 1 0.50000000 0.24136600 0.67485700 1.0
Na Na8 1 0.25000000 0.50000000 0.00000000 1.0
Na Na9 1 0.75000000 0.50000000 0.00000000 1.0
Na Na10 1 0.75000000 0.00000000 0.50000000 1.0
Na Na11 1 0.25000000 0.00000000 0.50000000 1.0
Al Al12 1 0.25000000 0.00000000 0.00000000 1.0
Al Al13 1 0.75000000 0.00000000 0.00000000 1.0
Al Al14 1 0.75000000 0.50000000 0.50000000 1.0
Al Al15 1 0.25000000 0.50000000 0.50000000 1.0
As As16 1 0.00000000 0.20042500 0.09423200 1.0
As As17 1 0.50000000 0.29957500 0.40576800 1.0
As As18 1 0.00000000 0.70042500 0.40576800 1.0
As As19 1 0.50000000 0.79957500 0.09423200 1.0
As As20 1 0.50000000 0.70042500 0.59423200 1.0
As As21 1 0.00000000 0.79957500 0.90576800 1.0
As As22 1 0.50000000 0.20042500 0.90576800 1.0
As As23 1 0.00000000 0.29957500 0.59423200 1.0
|
[
[
3.162017444199035,
5.689473425026414,
-0.8792967927057738
],
[
4.433024339325727,
3.5178530778405346,
2.350405704487176
],
[
1.889559472049009,
0.5202303534493646,
4.801480597582327
],
[
0.6185525769223156,
2.6918507006352437,
1.5717781003893776
],
[
4.044595490531751,
3.1048518892378896,
5.820468971700172
],
[
1.006981425716291,
3.1048518892378887,
7.015881993176382
],
[
4.556421097223192,
1.8924780766952633e-17,
7.121047627785686
],
[
1.5188070324077307,
6.3082602556508775e-18,
8.316460649261895
],
[
-0.34246572296872946,
5.550276705128101,
-0.8702253337568997
],
[
5.3940426392167735,
0.6594270733476782,
4.792409138633454
],
[
1.7431079499029594,
4.379971092221441,
4.429338756522395
],
[
3.308468966345083,
1.8297326862543366,
-0.5071549516458401
]
] |
[
[
6.075228129630923,
0,
-2.3908260429524195
],
[
-1.0236512133828788,
6.209703778475779,
-2.6011573121710243
],
[
0,
0,
8.91416716
]
] |
[
19,
19,
19,
19,
11,
11,
13,
13,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.568574
| 1.248
| 0
| 72
| 72
|
[
"K",
"Na",
"Al",
"As"
] |
mp-643712
|
mp-643712
|
Rb3MgH5
|
# generated using pymatgen
data_Rb3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37659983
_cell_length_b 8.37659983
_cell_length_c 8.37659983
_cell_angle_alpha 122.76020420
_cell_angle_beta 122.76020420
_cell_angle_gamma 85.28217875
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MgH5
_chemical_formula_sum 'Rb6 Mg2 H10'
_cell_volume 396.80479237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18556100 0.68556100 0.87112200 1
Rb Rb1 1 0.81443900 0.31443900 0.12887800 1
Rb Rb2 1 0.68556100 0.81443900 0.50000000 1
Rb Rb3 1 0.31443900 0.18556100 0.50000000 1
Rb Rb4 1 0.25000000 0.25000000 0.00000000 1
Rb Rb5 1 0.75000000 0.75000000 0.00000000 1
Mg Mg6 1 0.25000000 0.75000000 0.50000000 1
Mg Mg7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.47101200 0.97101200 0.75824000 1
H H9 1 0.21277200 0.71277200 0.24176000 1
H H10 1 0.97101200 0.21277200 0.50000000 1
H H11 1 0.71277200 0.47101200 0.50000000 1
H H12 1 0.52898800 0.02898800 0.24176000 1
H H13 1 0.78722800 0.28722800 0.75824000 1
H H14 1 0.02898800 0.78722800 0.50000000 1
H H15 1 0.28722800 0.52898800 0.50000000 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02472799
_cell_length_b 8.02472799
_cell_length_c 12.32384599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MgH5
_chemical_formula_sum 'Rb12 Mg4 H20'
_cell_volume 793.60958320
_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 0.18556100 0.68556100 0.50000000 1.0
Rb Rb1 1 0.81443900 0.31443900 0.50000000 1.0
Rb Rb2 1 0.68556100 0.81443900 0.50000000 1.0
Rb Rb3 1 0.31443900 0.18556100 0.50000000 1.0
Rb Rb4 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.25000000 1.0
Rb Rb6 1 0.68556100 0.18556100 0.00000000 1.0
Rb Rb7 1 0.31443900 0.81443900 0.00000000 1.0
Rb Rb8 1 0.18556100 0.31443900 0.00000000 1.0
Rb Rb9 1 0.81443900 0.68556100 0.00000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.75000000 1.0
Rb Rb11 1 0.00000000 0.00000000 0.75000000 1.0
Mg Mg12 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg13 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg15 1 0.00000000 0.50000000 0.75000000 1.0
H H16 1 0.12912000 0.62912000 0.15810800 1.0
H H17 1 0.87088000 0.37088000 0.15810800 1.0
H H18 1 0.62912000 0.87088000 0.15810800 1.0
H H19 1 0.37088000 0.12912000 0.15810800 1.0
H H20 1 0.37088000 0.87088000 0.34189200 1.0
H H21 1 0.62912000 0.12912000 0.34189200 1.0
H H22 1 0.87088000 0.62912000 0.34189200 1.0
H H23 1 0.12912000 0.37088000 0.34189200 1.0
H H24 1 0.50000000 0.50000000 0.50000000 1.0
H H25 1 0.00000000 0.00000000 0.50000000 1.0
H H26 1 0.62912000 0.12912000 0.65810800 1.0
H H27 1 0.37088000 0.87088000 0.65810800 1.0
H H28 1 0.12912000 0.37088000 0.65810800 1.0
H H29 1 0.87088000 0.62912000 0.65810800 1.0
H H30 1 0.87088000 0.37088000 0.84189200 1.0
H H31 1 0.12912000 0.62912000 0.84189200 1.0
H H32 1 0.37088000 0.12912000 0.84189200 1.0
H H33 1 0.62912000 0.87088000 0.84189200 1.0
H H34 1 0.00000000 0.00000000 0.00000000 1.0
H H35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.6476161746133446,
2.1145180461139694,
-1.9219092682919812
],
[
4.299173978275807,
4.610214083532702,
-5.765727805288824
],
[
4.440051372373836,
1.2478480187093652,
-3.348434891806383
],
[
0.5067387805153152,
5.476884110937305,
-4.3392021817744215
],
[
1.2366975382222878,
1.6811830324116677,
2.2663906466047985
],
[
3.7100926146668636,
5.043549097235003,
-1.5774278901856036
],
[
0.1879725698532908,
5.043549097235003,
0.3444813786100518
],
[
4.758817583035861,
1.681183032411668,
0.3444813778091427
],
[
1.822918026786847,
4.7932007695125165,
1.177534055594458
],
[
-0.5378320056216862,
6.529795594672473,
1.177534056008112
],
[
5.852117568306198,
3.167429529849138,
0.1849063560596229
],
[
4.5746584792241025,
1.4308347046891812,
2.170161753941129
],
[
3.1238721261023037,
1.9315313601341537,
-0.48857129917526304
],
[
5.484622158510838,
0.19493653497419752,
-0.4885712995889166
],
[
-0.9053274154170463,
3.557302599797533,
0.5040564003595734
],
[
0.372131673665048,
5.293897424957489,
-1.4811989975219335
],
[
2.4733950764445756,
3.3623660648233353,
-3.8438185367904025
],
[
0,
0,
0
]
] |
[
[
7.044240089627145,
0,
-3.8438185375913116
],
[
-2.097449936737994,
6.724732129646671,
-3.8438185359894934
],
[
0,
0,
8.37659983
]
] |
[
37,
37,
37,
37,
37,
37,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.288347
| 3.0699
| 0.007843
| 140
| 140
|
[
"H",
"Mg",
"Rb"
] |
mp-9406
|
mp-9406
|
Li2La2Ti3O10
|
# generated using pymatgen
data_Li2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65683590
_cell_length_b 13.65683590
_cell_length_c 13.65683590
_cell_angle_alpha 163.67981075
_cell_angle_beta 163.67981075
_cell_angle_gamma 23.15963146
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2La2Ti3O10
_chemical_formula_sum 'Li2 La2 Ti3 O10'
_cell_volume 201.08803448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
La La2 1 0.41883700 0.41883700 0.00000000 1
La La3 1 0.58116300 0.58116300 0.00000000 1
Ti Ti4 1 0.15771700 0.15771700 0.00000000 1
Ti Ti5 1 0.84228300 0.84228300 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.35747600 0.85747600 0.50000000 1
O O8 1 0.77545400 0.77545400 0.00000000 1
O O9 1 0.22454600 0.22454600 0.00000000 1
O O10 1 0.50000000 0.00000000 0.50000000 1
O O11 1 0.85747600 0.35747600 0.50000000 1
O O12 1 0.00000000 0.50000000 0.50000000 1
O O13 1 0.92736700 0.92736700 0.00000000 1
O O14 1 0.07263300 0.07263300 0.00000000 1
O O15 1 0.14252400 0.64252400 0.50000000 1
O O16 1 0.64252400 0.14252400 0.50000000 1
|
# generated using pymatgen
data_Li2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87689000
_cell_length_b 3.87689000
_cell_length_c 26.75773001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2La2Ti3O10
_chemical_formula_sum 'Li4 La4 Ti6 O20'
_cell_volume 402.17606927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.58116300 1.0
La La5 1 0.50000000 0.50000000 0.91883700 1.0
La La6 1 0.50000000 0.50000000 0.08116300 1.0
La La7 1 0.00000000 0.00000000 0.41883700 1.0
Ti Ti8 1 0.00000000 0.00000000 0.84228300 1.0
Ti Ti9 1 0.50000000 0.50000000 0.65771700 1.0
Ti Ti10 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.34228300 1.0
Ti Ti12 1 0.00000000 0.00000000 0.15771700 1.0
Ti Ti13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.64252400 1.0
O O15 1 0.50000000 0.50000000 0.72454600 1.0
O O16 1 0.00000000 0.00000000 0.77545400 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.64252400 1.0
O O19 1 0.00000000 0.50000000 0.00000000 1.0
O O20 1 0.50000000 0.50000000 0.57263300 1.0
O O21 1 0.00000000 0.00000000 0.92736700 1.0
O O22 1 0.00000000 0.50000000 0.85747600 1.0
O O23 1 0.50000000 0.00000000 0.85747600 1.0
O O24 1 0.50000000 0.00000000 0.14252400 1.0
O O25 1 0.00000000 0.00000000 0.22454600 1.0
O O26 1 0.50000000 0.50000000 0.27545400 1.0
O O27 1 0.00000000 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.50000000 0.14252400 1.0
O O29 1 0.50000000 0.00000000 0.50000000 1.0
O O30 1 0.00000000 0.00000000 0.07263300 1.0
O O31 1 0.50000000 0.50000000 0.42736700 1.0
O O32 1 0.50000000 0.00000000 0.35747600 1.0
O O33 1 0.00000000 0.50000000 0.35747600 1.0
|
[
[
0.9002299771210328,
2.877619863207878,
6.278133968056899
],
[
2.8585018361046237,
0.9592066210692928,
6.27813396813033
],
[
1.5742959564559942,
1.6070048941951973,
10.979017771437153
],
[
2.1844358567696625,
2.229821590081973,
1.577250164750078
],
[
0.5928159053865111,
0.6051327626207424,
4.134252097731942
],
[
3.1659159078391457,
3.2316937216564283,
8.422015838455291
],
[
0,
0,
0
],
[
1.3042034374792737,
3.289986626432051,
9.09541351595496
],
[
2.914723619493088,
2.9752824445386685,
6.670220322186731
],
[
0.8440081937325683,
0.8615440397385016,
5.886047614000498
],
[
1.8399129304274469,
3.83682648427717,
12.831409927103707
],
[
3.2624752964628647,
1.3715733842934659,
9.09541351602839
],
[
3.798184789411038,
1.918413242138585,
12.831409927177138
],
[
3.4857238454356376,
3.558146266244667,
10.652331565253444
],
[
0.2730079677900192,
0.27868021803250376,
1.903936370933787
],
[
0.4962565167627923,
2.4652530999837046,
3.46085442015884
],
[
2.4545283757463827,
0.5468398578451192,
3.4608544202322706
]
] |
[
[
3.837637765596419,
0,
-0.550283981832955
],
[
-0.0789059523707624,
3.83682648427717,
-0.5502839819798164
],
[
0,
0,
13.6568359
]
] |
[
3,
3,
57,
57,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.480497
| 2.0733
| 0.020434
| 139
| 139
|
[
"La",
"Li",
"O",
"Ti"
] |
mp-26728
|
mp-26728
|
VP2O7
|
# generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20155600
_cell_length_b 6.73439758
_cell_length_c 8.20841257
_cell_angle_alpha 69.97316676
_cell_angle_beta 88.44026504
_cell_angle_gamma 88.92804896
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2O7
_chemical_formula_sum 'V2 P4 O14'
_cell_volume 270.03515705
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24180200 0.20787900 0.73099200 1
V V1 1 0.75819800 0.79212100 0.26900800 1
P P2 1 0.24297300 0.10758000 0.16619400 1
P P3 1 0.27549100 0.45620200 0.31240100 1
P P4 1 0.72450900 0.54379800 0.68759900 1
P P5 1 0.75702700 0.89242000 0.83380600 1
O O6 1 0.02978000 0.95819200 0.76501900 1
O O7 1 0.07016500 0.62637800 0.25777500 1
O O8 1 0.21145700 0.28240600 0.48808000 1
O O9 1 0.27787900 0.34203900 0.16961600 1
O O10 1 0.27473700 0.13707900 0.97278200 1
O O11 1 0.45193100 0.96597200 0.27288700 1
O O12 1 0.45334500 0.46122800 0.69267100 1
O O13 1 0.54665500 0.53877200 0.30732900 1
O O14 1 0.54806900 0.03402800 0.72711300 1
O O15 1 0.72526300 0.86292100 0.02721800 1
O O16 1 0.97022000 0.04180800 0.23498100 1
O O17 1 0.78854300 0.71759400 0.51192000 1
O O18 1 0.92983500 0.37362200 0.74222500 1
O O19 1 0.72212100 0.65796100 0.83038400 1
|
# generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20155600
_cell_length_b 6.73439758
_cell_length_c 8.20841257
_cell_angle_alpha 69.97316676
_cell_angle_beta 88.44026504
_cell_angle_gamma 88.92804896
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2O7
_chemical_formula_sum 'V2 P4 O14'
_cell_volume 270.03515673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24180200 0.20787900 0.73099200 1.0
V V1 1 0.75819800 0.79212100 0.26900800 1.0
P P2 1 0.24297300 0.10758000 0.16619400 1.0
P P3 1 0.27549100 0.45620200 0.31240100 1.0
P P4 1 0.72450900 0.54379800 0.68759900 1.0
P P5 1 0.75702700 0.89242000 0.83380600 1.0
O O6 1 0.02978000 0.95819200 0.76501900 1.0
O O7 1 0.07016500 0.62637800 0.25777500 1.0
O O8 1 0.21145700 0.28240600 0.48808000 1.0
O O9 1 0.27787900 0.34203900 0.16961600 1.0
O O10 1 0.27473700 0.13707900 0.97278200 1.0
O O11 1 0.45193100 0.96597200 0.27288700 1.0
O O12 1 0.45334500 0.46122800 0.69267100 1.0
O O13 1 0.54665500 0.53877200 0.30732900 1.0
O O14 1 0.54806900 0.03402800 0.72711300 1.0
O O15 1 0.72526300 0.86292100 0.02721800 1.0
O O16 1 0.97022000 0.04180800 0.23498100 1.0
O O17 1 0.78854300 0.71759400 0.51192000 1.0
O O18 1 0.92983500 0.37362200 0.74222500 1.0
O O19 1 0.72212100 0.65796100 0.83038400 1.0
|
[
[
1.2704260548535002,
1.3152230571880965,
6.51394237633513
],
[
3.992438630746855,
5.01164525172284,
4.142315196488865
],
[
1.270172321376015,
0.6806444926726385,
1.646697285561534
],
[
1.4612992800541469,
2.886329976261787,
3.655442670106809
],
[
3.8015654055462083,
3.440538332649149,
7.0008149027171855
],
[
3.9926923642243404,
5.646223816238297,
9.009560287262461
],
[
0.21543709017711205,
6.062354598651988,
8.493650717177957
],
[
0.4044415371710417,
3.9630111175990144,
3.5704501004579456
],
[
1.117356102567034,
1.7867455716463017,
4.687603027074215
],
[
1.4664967921051593,
2.1640357095115874,
2.220452667120334
],
[
1.4371987259079928,
0.8672807809172023,
8.340034026369914
],
[
2.410957551839084,
6.111577634095315,
4.531739900023354
],
[
2.386391879590406,
2.9181288163823735,
6.813627907926415
],
[
2.876472806009949,
3.408739492528563,
3.8426296648975806
],
[
2.851907133761272,
0.21529067481562136,
6.124517672800641
],
[
3.8256659596923623,
5.459587527993734,
2.316223546454082
],
[
5.047427595423243,
0.2645137102589484,
2.1626068556460383
],
[
4.145508583033322,
4.540122737264634,
5.96865454574978
],
[
4.858423148429313,
2.3638571913119217,
7.085807472366049
],
[
3.796367893495196,
4.162832599399349,
8.43580490570366
]
] |
[
[
5.199628773268402,
0,
0.1415819244654342
],
[
0.06323591233195332,
6.326868308910936,
2.306263078358561
],
[
0,
0,
8.20841257
]
] |
[
23,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.627258
| 1.3262
| 0
| 2
| 2
|
[
"O",
"P",
"V"
] |
mp-1216665
|
mp-1216665
|
Tm3Ga2Ge3
|
# generated using pymatgen
data_Tm3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73845973
_cell_length_b 7.73845973
_cell_length_c 7.73845973
_cell_angle_alpha 119.67103304
_cell_angle_beta 119.67103304
_cell_angle_gamma 90.57073819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga2Ge3
_chemical_formula_sum 'Tm6 Ga4 Ge6'
_cell_volume 329.29061942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66281200 0.16281200 0.82133900 1
Tm Tm1 1 0.34147300 0.84147300 0.17866100 1
Tm Tm2 1 0.84147300 0.66281200 0.50000000 1
Tm Tm3 1 0.16281200 0.34147300 0.50000000 1
Tm Tm4 1 0.74530000 0.74530000 0.00000000 1
Tm Tm5 1 0.24530000 0.24530000 0.00000000 1
Ga Ga6 1 0.95619900 0.45619900 0.77931600 1
Ga Ga7 1 0.67688300 0.17688300 0.22068400 1
Ga Ga8 1 0.17688300 0.95619900 0.50000000 1
Ga Ga9 1 0.45619900 0.67688300 0.50000000 1
Ge Ge10 1 0.49428900 0.49428900 0.00000000 1
Ge Ge11 1 0.99428900 0.99428900 0.00000000 1
Ge Ge12 1 0.04047100 0.54047100 0.20789800 1
Ge Ge13 1 0.33257400 0.83257400 0.79210200 1
Ge Ge14 1 0.83257400 0.04047100 0.50000000 1
Ge Ge15 1 0.54047100 0.33257400 0.50000000 1
|
# generated using pymatgen
data_Tm3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77690599
_cell_length_b 7.77690599
_cell_length_c 10.88919199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga2Ge3
_chemical_formula_sum 'Tm12 Ga8 Ge12'
_cell_volume 658.58123753
_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 0.66066950 0.16066950 0.99785750 1.0
Tm Tm1 1 0.83933050 0.33933050 0.49785750 1.0
Tm Tm2 1 0.33933050 0.16066950 0.49785750 1.0
Tm Tm3 1 0.16066950 0.33933050 0.99785750 1.0
Tm Tm4 1 0.00000000 0.00000000 0.25470000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.75470000 1.0
Tm Tm6 1 0.16066950 0.66066950 0.49785750 1.0
Tm Tm7 1 0.33933050 0.83933050 0.99785750 1.0
Tm Tm8 1 0.83933050 0.66066950 0.99785750 1.0
Tm Tm9 1 0.66066950 0.83933050 0.49785750 1.0
Tm Tm10 1 0.50000000 0.50000000 0.75470000 1.0
Tm Tm11 1 0.50000000 0.50000000 0.25470000 1.0
Ga Ga12 1 0.13965800 0.63965800 0.18345900 1.0
Ga Ga13 1 0.86034200 0.36034200 0.18345900 1.0
Ga Ga14 1 0.36034200 0.13965800 0.18345900 1.0
Ga Ga15 1 0.63965800 0.86034200 0.18345900 1.0
Ga Ga16 1 0.63965800 0.13965800 0.68345900 1.0
Ga Ga17 1 0.36034200 0.86034200 0.68345900 1.0
Ga Ga18 1 0.86034200 0.63965800 0.68345900 1.0
Ga Ga19 1 0.13965800 0.36034200 0.68345900 1.0
Ge Ge20 1 0.00000000 0.00000000 0.50571100 1.0
Ge Ge21 1 0.00000000 0.00000000 0.00571100 1.0
Ge Ge22 1 0.35394900 0.85394900 0.31347800 1.0
Ge Ge23 1 0.64605100 0.14605100 0.31347800 1.0
Ge Ge24 1 0.14605100 0.35394900 0.31347800 1.0
Ge Ge25 1 0.85394900 0.64605100 0.31347800 1.0
Ge Ge26 1 0.50000000 0.50000000 0.00571100 1.0
Ge Ge27 1 0.50000000 0.50000000 0.50571100 1.0
Ge Ge28 1 0.85394900 0.35394900 0.81347800 1.0
Ge Ge29 1 0.14605100 0.64605100 0.81347800 1.0
Ge Ge30 1 0.64605100 0.85394900 0.81347800 1.0
Ge Ge31 1 0.35394900 0.14605100 0.81347800 1.0
|
[
[
-0.3191850397562671,
2.1610555376799327,
5.800988411275667
],
[
2.5712410143140327,
4.194690482236403,
-1.9374713185288641
],
[
2.6369553547067937,
1.030376557445962,
0.714580886638881
],
[
-0.38489938014902825,
5.325369462470373,
3.1489362061079227
],
[
-3.318576334706198,
4.71672633629263,
5.710023675099422
],
[
5.631567123621209,
1.5524124115021898,
-1.951352515525484
],
[
-1.5301011433356269,
4.283740604707856,
0.4712538636522568
],
[
0.9823304124938853,
6.051427621141388,
0.4712538638221614
],
[
1.3305993167214882,
2.8871136963509487,
3.2875223564007734
],
[
2.5743018090129115,
1.1194266799174155,
5.470528640144593
],
[
-2.2009067193151646,
3.1281711311414835,
3.78693397603813
],
[
2.2965648824361016,
6.292485055931923,
3.786933976342276
],
[
3.8451029548021207,
2.1047307498186623,
3.38290102739312
],
[
1.217657602500769,
0.25613222632823784,
3.3829086885916277
],
[
0.955363754024105,
3.420439822490829,
0.6166050412196155
],
[
-0.3452750532973567,
5.269051003236952,
-1.6663385943058147
]
] |
[
[
6.723807530039337,
0,
-3.830688095160381
],
[
-4.452671856576142,
6.32862784958088,
-0.07708353907094737
],
[
0,
0,
7.73845973
]
] |
[
69,
69,
69,
69,
69,
69,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.683597
| 0
| 0
| 108
| 108
|
[
"Ga",
"Ge",
"Tm"
] |
mp-1228036
|
mp-1228036
|
Ba4GaSn3
|
# generated using pymatgen
data_Ba4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72315800
_cell_length_b 5.29094000
_cell_length_c 12.73875400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4GaSn3
_chemical_formula_sum 'Ba4 Ga1 Sn3'
_cell_volume 318.34076933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.36230900 1
Ba Ba1 1 0.00000000 0.50000000 0.86317000 1
Ba Ba2 1 0.50000000 0.50000000 0.13592500 1
Ba Ba3 1 0.50000000 0.00000000 0.63715000 1
Ga Ga4 1 0.00000000 0.00000000 0.06912200 1
Sn Sn5 1 0.00000000 0.50000000 0.57187000 1
Sn Sn6 1 0.50000000 0.50000000 0.42780000 1
Sn Sn7 1 0.50000000 0.00000000 0.93265400 1
|
# generated using pymatgen
data_Ba4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72315800
_cell_length_b 5.29094000
_cell_length_c 12.73875400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4GaSn3
_chemical_formula_sum 'Ba4 Ga1 Sn3'
_cell_volume 318.34076933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.36230900 1.0
Ba Ba1 1 0.00000000 0.50000000 0.86317000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.13592500 1.0
Ba Ba3 1 0.50000000 0.00000000 0.63715000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.06912200 1.0
Sn Sn5 1 0.00000000 0.50000000 0.57187000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.42780000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.93265400 1.0
|
[
[
0,
0,
4.615365222986
],
[
-1.6198831838701742e-16,
2.64547,
10.99571029018
],
[
2.361579,
2.64547,
1.7315151374500002
],
[
2.361579,
0,
8.1164971111
],
[
0,
0,
0.880528153988
],
[
-1.6198831838701742e-16,
2.64547,
7.28491124998
],
[
2.361579,
2.64547,
5.449638961200001
],
[
2.361579,
0,
11.880849873116
]
] |
[
[
4.723158,
0,
2.8921001632836073e-16
],
[
-3.2397663677403483e-16,
5.29094,
3.2397663677403483e-16
],
[
0,
0,
12.738754
]
] |
[
56,
56,
56,
56,
31,
50,
50,
50
] |
[
1,
1,
1
] | -0.620763
| 0
| 0.019227
| 25
| 25
|
[
"Ba",
"Ga",
"Sn"
] |
mp-1223818
|
mp-1223818
|
K2NaCl3
|
# generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34041109
_cell_length_b 4.34041109
_cell_length_c 10.74172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998607
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCl3
_chemical_formula_sum 'K2 Na1 Cl3'
_cell_volume 175.25331776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.67879900 1
K K1 1 0.66666700 0.33333300 0.32120100 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.33333300 0.66666700 0.14284700 1
Cl Cl4 1 0.66666700 0.33333300 0.85715300 1
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34041109
_cell_length_b 4.34041109
_cell_length_c 10.74172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCl3
_chemical_formula_sum 'K2 Na1 Cl3'
_cell_volume 175.25329346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.67879900 1.0
K K1 1 0.66666667 0.33333333 0.32120100 1.0
Na Na2 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.33333333 0.66666667 0.14284700 1.0
Cl Cl4 1 0.66666667 0.33333333 0.85715300 1.0
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.170206001940834,
1.252968667664252,
3.450251205720002
],
[
1.1905367803429705e-15,
2.505937335328504,
7.29146879428
],
[
0,
0,
0
],
[
2.170206001940834,
1.252968667664252,
9.207297523160003
],
[
1.1905367803429705e-15,
2.505937335328504,
1.5344224768400012
],
[
0,
0,
5.37086
]
] |
[
[
4.340412003881666,
0,
1.2295386519904896e-15
],
[
-2.170206001940832,
3.758906002992756,
2.6577352741760874e-16
],
[
0,
0,
10.74172
]
] |
[
19,
19,
11,
17,
17,
17
] |
[
1,
1,
1
] | -2.192104
| 4.9423
| 0.016588
| 164
| 164
|
[
"Cl",
"K",
"Na"
] |
mp-22749
|
mp-22749
|
Mn5C2
|
# generated using pymatgen
data_Mn5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22786172
_cell_length_b 6.22786172
_cell_length_c 4.99743296
_cell_angle_alpha 83.07919710
_cell_angle_beta 83.07919710
_cell_angle_gamma 42.10583508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5C2
_chemical_formula_sum 'Mn10 C4'
_cell_volume 128.87673806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62609800 0.80673300 0.69346000 1
Mn Mn1 1 0.19326700 0.37390200 0.80654000 1
Mn Mn2 1 0.37390200 0.19326700 0.30654000 1
Mn Mn3 1 0.80673300 0.62609800 0.19346000 1
Mn Mn4 1 0.43060800 0.56939200 0.75000000 1
Mn Mn5 1 0.56939200 0.43060800 0.25000000 1
Mn Mn6 1 0.18913900 0.01177200 0.08077400 1
Mn Mn7 1 0.98822800 0.81086100 0.41922600 1
Mn Mn8 1 0.81086100 0.98822800 0.91922600 1
Mn Mn9 1 0.01177200 0.18913900 0.58077400 1
C C10 1 0.43016400 0.79631600 0.42138400 1
C C11 1 0.20368400 0.56983600 0.07861600 1
C C12 1 0.56983600 0.20368400 0.57861600 1
C C13 1 0.79631600 0.43016400 0.92138400 1
|
# generated using pymatgen
data_Mn5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62429201
_cell_length_b 4.47447000
_cell_length_c 4.99743296
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.41850594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5C2
_chemical_formula_sum 'Mn20 C8'
_cell_volume 257.75347644
_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 0.78358450 0.59031750 0.69346000 1.0
Mn Mn1 1 0.71641550 0.09031750 0.80654000 1.0
Mn Mn2 1 0.71641550 0.90968250 0.30654000 1.0
Mn Mn3 1 0.78358450 0.40968250 0.19346000 1.0
Mn Mn4 1 0.00000000 0.56939200 0.75000000 1.0
Mn Mn5 1 0.00000000 0.43060800 0.25000000 1.0
Mn Mn6 1 0.89954450 0.91131650 0.08077400 1.0
Mn Mn7 1 0.60045550 0.41131650 0.41922600 1.0
Mn Mn8 1 0.60045550 0.58868350 0.91922600 1.0
Mn Mn9 1 0.89954450 0.08868350 0.58077400 1.0
Mn Mn10 1 0.28358450 0.09031750 0.69346000 1.0
Mn Mn11 1 0.21641550 0.59031750 0.80654000 1.0
Mn Mn12 1 0.21641550 0.40968250 0.30654000 1.0
Mn Mn13 1 0.28358450 0.90968250 0.19346000 1.0
Mn Mn14 1 0.50000000 0.06939200 0.75000000 1.0
Mn Mn15 1 0.50000000 0.93060800 0.25000000 1.0
Mn Mn16 1 0.39954450 0.41131650 0.08077400 1.0
Mn Mn17 1 0.10045550 0.91131650 0.41922600 1.0
Mn Mn18 1 0.10045550 0.08868350 0.91922600 1.0
Mn Mn19 1 0.39954450 0.58868350 0.58077400 1.0
C C20 1 0.88676000 0.68307600 0.42138400 1.0
C C21 1 0.61324000 0.18307600 0.07861600 1.0
C C22 1 0.61324000 0.81692400 0.57861600 1.0
C C23 1 0.88676000 0.31692400 0.92138400 1.0
C C24 1 0.38676000 0.18307600 0.42138400 1.0
C C25 1 0.11324000 0.68307600 0.07861600 1.0
C C26 1 0.11324000 0.31692400 0.57861600 1.0
C C27 1 0.38676000 0.81692400 0.92138400 1.0
|
[
[
0.646304542546153,
3.4365117646639556,
2.8040139621918185
],
[
2.4275069139448484,
3.996891239108336,
1.203564310819453
],
[
3.2976978495193396,
1.5190902378509055,
1.2143066499195156
],
[
1.5164954781206443,
0.958710763406525,
2.8147563012918813
],
[
1.6242863234983853,
3.7167015018861456,
-1.1437766194514103
],
[
2.319716068567107,
1.2389005006287153,
-1.0657644884372557
],
[
4.107914594198244,
0.4002837961511354,
3.3395334043310836
],
[
0.6926322358533228,
2.077517205106295,
0.6947824125221179
],
[
-0.16391220213275082,
4.555318206363725,
0.67878720778025
],
[
3.25137015621217,
2.878084797408566,
3.3235381995892146
],
[
0.7528689638929175,
2.0882113942277223,
4.236233476230373
],
[
1.7780540219851433,
0.38958960702970835,
0.6717152294750683
],
[
3.1911334281725754,
2.8673906082871388,
-0.21791286411903993
],
[
2.1659483700803492,
4.566012395485153,
3.3466053826362665
]
] |
[
[
4.175794855696868,
0,
-1.6073640274806182
],
[
-0.2317924636313751,
4.955602002514861,
-0.6021770804080483
],
[
0,
0,
6.22786172
]
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.067543
| 0
| 0.017535
| 15
| 15
|
[
"Mn",
"C"
] |
mp-1212912
|
mp-1212912
|
Dy5Ni2Bi
|
# generated using pymatgen
data_Dy5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68952315
_cell_length_b 8.68952315
_cell_length_c 8.68952315
_cell_angle_alpha 127.67800532
_cell_angle_beta 127.67800532
_cell_angle_gamma 77.14723029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Ni2Bi
_chemical_formula_sum 'Dy10 Ni4 Bi2'
_cell_volume 398.85775358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.00000000 1
Dy Dy2 1 0.79054200 0.29054200 0.81397400 1
Dy Dy3 1 0.20945800 0.70945800 0.18602600 1
Dy Dy4 1 0.47656700 0.97656700 0.18602600 1
Dy Dy5 1 0.29054200 0.47656700 0.50000000 1
Dy Dy6 1 0.02343300 0.20945800 0.50000000 1
Dy Dy7 1 0.52343300 0.02343300 0.81397400 1
Dy Dy8 1 0.70945800 0.52343300 0.50000000 1
Dy Dy9 1 0.97656700 0.79054200 0.50000000 1
Ni Ni10 1 0.13095400 0.63095400 0.76190800 1
Ni Ni11 1 0.86904600 0.36904600 0.23809200 1
Ni Ni12 1 0.63095400 0.86904600 0.50000000 1
Ni Ni13 1 0.36904600 0.13095400 0.50000000 1
Bi Bi14 1 0.25000000 0.25000000 0.00000000 1
Bi Bi15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Dy5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66233400
_cell_length_b 7.66233400
_cell_length_c 13.58707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Ni2Bi
_chemical_formula_sum 'Dy20 Ni8 Bi4'
_cell_volume 797.71550758
_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 0.50000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.65698700 0.15698700 0.36644500 1.0
Dy Dy3 1 0.84301300 0.34301300 0.13355500 1.0
Dy Dy4 1 0.34301300 0.84301300 0.36644500 1.0
Dy Dy5 1 0.15698700 0.34301300 0.36644500 1.0
Dy Dy6 1 0.65698700 0.84301300 0.13355500 1.0
Dy Dy7 1 0.15698700 0.65698700 0.13355500 1.0
Dy Dy8 1 0.34301300 0.15698700 0.13355500 1.0
Dy Dy9 1 0.84301300 0.65698700 0.36644500 1.0
Dy Dy10 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy11 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy12 1 0.15698700 0.65698700 0.86644500 1.0
Dy Dy13 1 0.34301300 0.84301300 0.63355500 1.0
Dy Dy14 1 0.84301300 0.34301300 0.86644500 1.0
Dy Dy15 1 0.65698700 0.84301300 0.86644500 1.0
Dy Dy16 1 0.15698700 0.34301300 0.63355500 1.0
Dy Dy17 1 0.65698700 0.15698700 0.63355500 1.0
Dy Dy18 1 0.84301300 0.65698700 0.63355500 1.0
Dy Dy19 1 0.34301300 0.15698700 0.86644500 1.0
Ni Ni20 1 0.13095400 0.63095400 0.50000000 1.0
Ni Ni21 1 0.86904600 0.36904600 0.50000000 1.0
Ni Ni22 1 0.63095400 0.86904600 0.50000000 1.0
Ni Ni23 1 0.36904600 0.13095400 0.50000000 1.0
Ni Ni24 1 0.63095400 0.13095400 0.00000000 1.0
Ni Ni25 1 0.36904600 0.86904600 0.00000000 1.0
Ni Ni26 1 0.13095400 0.36904600 0.00000000 1.0
Ni Ni27 1 0.86904600 0.63095400 0.00000000 1.0
Bi Bi28 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi29 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi30 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.608964038699262,
3.3370918189799146,
-3.3782844774607756
],
[
3.816287380822155,
6.517794166955155,
-3.648741754361881
],
[
1.401640696576367,
0.15638947100467543,
5.58169594944033
],
[
2.7953962474022096,
1.939123988356487,
-0.27046789939311205
],
[
0.6862940035191175,
5.27622248152004,
-1.331159456938154
],
[
-0.7074615473067246,
3.4934879641682275,
4.521004391895285
],
[
2.4225318299963137,
4.735059649603343,
2.203422094471558
],
[
4.531634073879406,
1.3979611564397905,
3.2641136520166025
],
[
5.925389624705248,
3.1806956737916012,
-2.5880501968168397
],
[
0.288202852699016,
2.463080774854523,
-1.6891422387210058
],
[
4.929725224699508,
4.211102863105306,
-5.067426716200544
],
[
4.1220058480913115,
0.874011044125392,
-2.5739419696728856
],
[
1.095922229307211,
5.8001725938344375,
4.506896164751332
],
[
1.304482019349631,
1.6685459094899573,
2.655619336269611
],
[
3.913446058048893,
5.005637728469872,
-0.7226651411911647
]
] |
[
[
6.877394589287332,
0,
-3.3782844775001775
],
[
-1.6594665118888083,
6.674183637959829,
-3.3782844774213734
],
[
0,
0,
8.689523149999998
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
83,
83
] |
[
1,
1,
1
] | -0.454815
| 0
| 0.001196
| 140
| 140
|
[
"Bi",
"Dy",
"Ni"
] |
mp-505534
|
mp-505534
|
PuB6
|
# generated using pymatgen
data_PuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11178800
_cell_length_b 4.11178800
_cell_length_c 4.11178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuB6
_chemical_formula_sum 'Pu1 B6'
_cell_volume 69.51717965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.19870600 0.50000000 0.50000000 1
B B2 1 0.50000000 0.50000000 0.80129400 1
B B3 1 0.50000000 0.50000000 0.19870600 1
B B4 1 0.50000000 0.19870600 0.50000000 1
B B5 1 0.50000000 0.80129400 0.50000000 1
B B6 1 0.80129400 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11178800
_cell_length_b 4.11178800
_cell_length_c 4.11178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuB6
_chemical_formula_sum 'Pu1 B6'
_cell_volume 69.51717965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.19870600 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.80129400 1.0
B B3 1 0.50000000 0.50000000 0.19870600 1.0
B B4 1 0.50000000 0.19870600 0.50000000 1.0
B B5 1 0.50000000 0.80129400 0.50000000 1.0
B B6 1 0.80129400 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.8170369463279998,
2.055894,
2.055894
],
[
2.055894,
2.055894,
3.294751053672
],
[
2.055894,
2.055894,
0.8170369463280002
],
[
2.055894,
0.817036946328,
2.055894
],
[
2.055894,
3.2947510536719995,
2.0558940000000003
],
[
3.2947510536719995,
2.055894,
2.0558940000000003
]
] |
[
[
4.111788,
0,
2.5177440064862485e-16
],
[
-2.5177440064862485e-16,
4.111788,
2.5177440064862485e-16
],
[
0,
0,
4.111788
]
] |
[
94,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.386951
| 0
| 0.004729
| 221
| 221
|
[
"B",
"Pu"
] |
mp-1549
|
mp-1549
|
TbPt3
|
# generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPt3
_chemical_formula_sum 'Tb1 Pt3'
_cell_volume 70.53683712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPt3
_chemical_formula_sum 'Tb1 Pt3'
_cell_volume 70.53683712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.065897,
2.065897,
2.5299941484181197e-16
],
[
2.065897,
0,
2.065897
],
[
-1.2649970742090598e-16,
2.065897,
2.065897
]
] |
[
[
4.131794,
0,
2.5299941484181197e-16
],
[
-2.5299941484181197e-16,
4.131794,
2.5299941484181197e-16
],
[
0,
0,
4.131794
]
] |
[
65,
78,
78,
78
] |
[
1,
1,
1
] | -0.987788
| 0
| 0
| 221
| 221
|
[
"Tb",
"Pt"
] |
mp-1212284
|
mp-1212284
|
Ho3Co6Sn5
|
# generated using pymatgen
data_Ho3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31946400
_cell_length_b 8.08400706
_cell_length_c 8.08400706
_cell_angle_alpha 72.65797000
_cell_angle_beta 74.50459625
_cell_angle_gamma 74.50459625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Co6Sn5
_chemical_formula_sum 'Ho3 Co6 Sn5'
_cell_volume 254.20297691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.68223100 0.31776900 0.31776900 1
Ho Ho2 1 0.31776900 0.68223100 0.68223100 1
Co Co3 1 0.50000000 0.30479500 0.69520500 1
Co Co4 1 0.50000000 0.69520500 0.30479500 1
Co Co5 1 0.89227500 0.83433700 0.38111300 1
Co Co6 1 0.10772500 0.16566300 0.61888700 1
Co Co7 1 0.89227500 0.38111300 0.83433700 1
Co Co8 1 0.10772500 0.61888700 0.16566300 1
Sn Sn9 1 0.67667000 0.98233500 0.66432400 1
Sn Sn10 1 0.32333000 0.01766500 0.33567600 1
Sn Sn11 1 0.67667000 0.66432400 0.98233500 1
Sn Sn12 1 0.32333000 0.33567600 0.01766500 1
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ho3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31946400
_cell_length_b 9.57826800
_cell_length_c 12.28835601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Co6Sn5
_chemical_formula_sum 'Ho6 Co12 Sn10'
_cell_volume 508.40595436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.81776900 1.0
Ho Ho2 1 0.50000000 0.50000000 0.18223100 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.31776900 1.0
Ho Ho5 1 0.00000000 0.00000000 0.68223100 1.0
Co Co6 1 0.50000000 0.30479500 0.00000000 1.0
Co Co7 1 0.50000000 0.69520500 0.00000000 1.0
Co Co8 1 0.00000000 0.72661200 0.10772500 1.0
Co Co9 1 0.00000000 0.27338800 0.89227500 1.0
Co Co10 1 0.00000000 0.27338800 0.10772500 1.0
Co Co11 1 0.00000000 0.72661200 0.89227500 1.0
Co Co12 1 0.00000000 0.80479500 0.50000000 1.0
Co Co13 1 0.00000000 0.19520500 0.50000000 1.0
Co Co14 1 0.50000000 0.22661200 0.60772500 1.0
Co Co15 1 0.50000000 0.77338800 0.39227500 1.0
Co Co16 1 0.50000000 0.77338800 0.60772500 1.0
Co Co17 1 0.50000000 0.22661200 0.39227500 1.0
Sn Sn18 1 0.00000000 0.65900550 0.32332950 1.0
Sn Sn19 1 0.00000000 0.34099450 0.67667050 1.0
Sn Sn20 1 0.00000000 0.34099450 0.32332950 1.0
Sn Sn21 1 0.00000000 0.65900550 0.67667050 1.0
Sn Sn22 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn23 1 0.50000000 0.15900550 0.82332950 1.0
Sn Sn24 1 0.50000000 0.84099450 0.17667050 1.0
Sn Sn25 1 0.50000000 0.84099450 0.82332950 1.0
Sn Sn26 1 0.50000000 0.15900550 0.17667050 1.0
Sn Sn27 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.339657485144606,
2.4005758924471383,
4.121845849146826
],
[
2.3959527237227887,
5.15389258134086,
7.525795627997606
],
[
2.560718247300159,
2.3025642184682127,
6.931485213095955
],
[
3.1748919615672357,
5.2519042553197846,
4.716156264048477
],
[
5.026596401357861,
6.3029725630148565,
6.121052256777958
],
[
0.7090138075095338,
1.251495910773141,
5.526589220366474
],
[
4.313606807149256,
2.8791061434507648,
8.692810786536658
],
[
1.4220034017181387,
4.675362330337232,
2.9548306906077744
],
[
4.361972429196068,
7.421018788198532,
8.518347561795531
],
[
1.3736377796713266,
0.13344968558946496,
3.1292939153489
],
[
3.8616932430896997,
5.018614714380738,
10.322858138920957
],
[
1.8739169657776948,
2.5358537594072597,
1.3247833382234748
],
[
0.7865752852988863,
3.7772342368939986,
5.246824419894114
]
] |
[
[
4.162459638269622,
0,
1.153992637356204
],
[
1.5731505705977726,
7.554468473787997,
2.4096417797882284
],
[
0,
0,
8.08400706
]
] |
[
67,
67,
67,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.340074
| 0
| 0.013482
| 71
| 71
|
[
"Co",
"Ho",
"Sn"
] |
mp-1102067
|
mp-1102067
|
PuSn2
|
# generated using pymatgen
data_PuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.79778048
_cell_length_b 14.79778048
_cell_length_c 14.79778048
_cell_angle_alpha 162.00840383
_cell_angle_beta 162.00840383
_cell_angle_gamma 25.55074219
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSn2
_chemical_formula_sum 'Pu4 Sn8'
_cell_volume 309.04793320
_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
Pu Pu0 1 0.82672300 0.32672300 0.50000000 1
Pu Pu1 1 0.92327700 0.92327700 0.00000000 1
Pu Pu2 1 0.67327700 0.17327700 0.50000000 1
Pu Pu3 1 0.07672300 0.07672300 0.00000000 1
Sn Sn4 1 0.00078700 0.50078700 0.50000000 1
Sn Sn5 1 0.74921300 0.74921300 0.00000000 1
Sn Sn6 1 0.49921300 0.99921300 0.50000000 1
Sn Sn7 1 0.25078700 0.25078700 0.00000000 1
Sn Sn8 1 0.16286500 0.66286500 0.50000000 1
Sn Sn9 1 0.58713500 0.58713500 0.00000000 1
Sn Sn10 1 0.33713500 0.83713500 0.50000000 1
Sn Sn11 1 0.41286500 0.41286500 0.00000000 1
|
# generated using pymatgen
data_PuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62762200
_cell_length_b 4.62762200
_cell_length_c 28.86290799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSn2
_chemical_formula_sum 'Pu8 Sn16'
_cell_volume 618.09586591
_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
Pu Pu0 1 0.50000000 0.00000000 0.67327700 1.0
Pu Pu1 1 0.50000000 0.50000000 0.57672300 1.0
Pu Pu2 1 0.50000000 0.00000000 0.82672300 1.0
Pu Pu3 1 0.00000000 0.00000000 0.92327700 1.0
Pu Pu4 1 0.00000000 0.50000000 0.17327700 1.0
Pu Pu5 1 0.00000000 0.00000000 0.07672300 1.0
Pu Pu6 1 0.00000000 0.50000000 0.32672300 1.0
Pu Pu7 1 0.50000000 0.50000000 0.42327700 1.0
Sn Sn8 1 0.00000000 0.50000000 0.99921300 1.0
Sn Sn9 1 0.50000000 0.50000000 0.75078700 1.0
Sn Sn10 1 0.00000000 0.50000000 0.50078700 1.0
Sn Sn11 1 0.00000000 0.00000000 0.74921300 1.0
Sn Sn12 1 0.00000000 0.50000000 0.83713500 1.0
Sn Sn13 1 0.50000000 0.50000000 0.91286500 1.0
Sn Sn14 1 0.00000000 0.50000000 0.66286500 1.0
Sn Sn15 1 0.00000000 0.00000000 0.58713500 1.0
Sn Sn16 1 0.50000000 0.00000000 0.49921300 1.0
Sn Sn17 1 0.00000000 0.00000000 0.25078700 1.0
Sn Sn18 1 0.50000000 0.00000000 0.00078700 1.0
Sn Sn19 1 0.50000000 0.50000000 0.24921300 1.0
Sn Sn20 1 0.50000000 0.00000000 0.33713500 1.0
Sn Sn21 1 0.00000000 0.00000000 0.41286500 1.0
Sn Sn22 1 0.50000000 0.00000000 0.16286500 1.0
Sn Sn23 1 0.50000000 0.50000000 0.08713500 1.0
|
[
[
3.741277794176282,
1.4928842064690202,
8.834934964901102
],
[
4.114261968781412,
4.218697953606259,
11.190982641562979
],
[
3.0574992076181493,
0.7917486575610915,
4.515676772666971
],
[
0.341889293279066,
0.35056777445396453,
2.1596290961170657
],
[
-0.05376806330861574,
2.2882288761580947,
-0.33963940084869115
],
[
3.338606455502116,
3.423353283917184,
6.291360898584717
],
[
2.1672935856351394,
4.5656697159322395,
13.6902511386407
],
[
1.1175448065583609,
1.1459124441430393,
7.0592508390953235
],
[
0.6684760209436224,
3.028806326830639,
4.222595713008455
],
[
2.616362371249878,
2.6827758332446394,
1.7291257847275736
],
[
1.445049501382902,
3.8250922652596953,
9.128016024783555
],
[
1.8397888908105988,
1.886489894815584,
11.62148595295247
]
] |
[
[
4.570701370764192,
0,
-0.7235843712719476
],
[
-0.11455010870371468,
4.5692657280602225,
-0.72358437104801
],
[
0,
0,
14.797780479999998
]
] |
[
94,
94,
94,
94,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.399066
| 0
| 0
| 141
| 141
|
[
"Pu",
"Sn"
] |
mp-1516843
|
mp-1516843
|
SrTbEuSbO6
|
# generated using pymatgen
data_SrTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95222856
_cell_length_b 5.95222856
_cell_length_c 5.95222856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTbEuSbO6
_chemical_formula_sum 'Sr1 Tb1 Eu1 Sb1 O6'
_cell_volume 149.11584740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 -0.00000000 0.00000000 -0.00000000 1
O O4 1 0.76322977 0.23677023 0.23677023 1
O O5 1 0.23677023 0.76322977 0.76322977 1
O O6 1 0.76322977 0.23677023 0.76322977 1
O O7 1 0.23677023 0.76322977 0.23677023 1
O O8 1 0.76322977 0.76322977 0.23677023 1
O O9 1 0.23677023 0.23677023 0.76322977 1
|
# generated using pymatgen
data_SrTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41772236
_cell_length_b 8.41772236
_cell_length_c 8.41772236
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTbEuSbO6
_chemical_formula_sum 'Sr4 Tb4 Eu4 Sb4 O24'
_cell_volume 596.46338873
_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 0.25000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu8 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu9 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu10 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu11 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23677023 1.0
O O17 1 0.00000000 0.00000000 0.76322977 1.0
O O18 1 0.00000000 0.73677023 0.50000000 1.0
O O19 1 0.00000000 0.26322977 0.50000000 1.0
O O20 1 0.76322977 0.00000000 0.00000000 1.0
O O21 1 0.73677023 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73677023 1.0
O O23 1 0.00000000 0.50000000 0.26322977 1.0
O O24 1 0.00000000 0.23677023 0.00000000 1.0
O O25 1 0.00000000 0.76322977 0.00000000 1.0
O O26 1 0.76322977 0.50000000 0.50000000 1.0
O O27 1 0.73677023 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73677023 1.0
O O29 1 0.50000000 0.00000000 0.26322977 1.0
O O30 1 0.50000000 0.73677023 0.00000000 1.0
O O31 1 0.50000000 0.26322977 0.00000000 1.0
O O32 1 0.26322977 0.00000000 0.50000000 1.0
O O33 1 0.23677023 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23677023 1.0
O O35 1 0.50000000 0.50000000 0.76322977 1.0
O O36 1 0.50000000 0.23677023 0.50000000 1.0
O O37 1 0.50000000 0.76322977 0.50000000 1.0
O O38 1 0.26322977 0.50000000 0.00000000 1.0
O O39 1 0.23677023 0.50000000 0.50000000 1.0
|
[
[
5.154781142091267,
3.644980701105272,
8.92834284
],
[
3.436520761394177,
2.4299871340701813,
5.952228559999998
],
[
1.7182603806970889,
1.2149935670350902,
2.976114279999999
],
[
0,
0,
0
],
[
2.5319261917721625,
3.709277042878687,
4.385424805163768
],
[
4.3411153310161925,
1.1506972252616747,
7.51903231483623
],
[
4.3411153310161925,
1.1506972252616747,
4.385424805163768
],
[
2.5319261917721625,
3.709277042878687,
7.51903231483623
],
[
5.245709900638206,
3.709277042878687,
5.952228559999999
],
[
1.6273316221501486,
1.1506972252616752,
5.952228559999999
]
] |
[
[
5.154781142091268,
0,
2.9761142799999996
],
[
1.7182603806970882,
4.859974268140363,
2.976114279999999
],
[
0,
0,
5.95222856
]
] |
[
38,
65,
63,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.013498
| 0.296
| 0.04429
| 216
| 216
|
[
"Eu",
"O",
"Sb",
"Sr",
"Tb"
] |
mp-10584
|
mp-10584
|
Ba2LiOsO6
|
# generated using pymatgen
data_Ba2LiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80491675
_cell_length_b 5.80491675
_cell_length_c 5.80491675
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiOsO6
_chemical_formula_sum 'Ba2 Li1 Os1 O6'
_cell_volume 138.31618126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23318300 0.76681700 0.23318300 1
O O5 1 0.76681700 0.76681700 0.23318300 1
O O6 1 0.76681700 0.23318300 0.76681700 1
O O7 1 0.23318300 0.23318300 0.76681700 1
O O8 1 0.23318300 0.76681700 0.76681700 1
O O9 1 0.76681700 0.23318300 0.23318300 1
|
# generated using pymatgen
data_Ba2LiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20939200
_cell_length_b 8.20939200
_cell_length_c 8.20939200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiOsO6
_chemical_formula_sum 'Ba8 Li4 Os4 O24'
_cell_volume 553.26472428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.73318300 1.0
O O17 1 0.76681700 0.00000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.26681700 1.0
O O19 1 0.73318300 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.76681700 0.00000000 1.0
O O21 1 0.00000000 0.23318300 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.23318300 1.0
O O23 1 0.76681700 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.76681700 1.0
O O25 1 0.73318300 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.26681700 0.50000000 1.0
O O27 1 0.00000000 0.73318300 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.23318300 1.0
O O29 1 0.26681700 0.00000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.76681700 1.0
O O31 1 0.23318300 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.76681700 0.50000000 1.0
O O33 1 0.50000000 0.23318300 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.73318300 1.0
O O35 1 0.26681700 0.50000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.26681700 1.0
O O37 1 0.23318300 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.26681700 0.00000000 1.0
O O39 1 0.50000000 0.73318300 0.00000000 1.0
|
[
[
1.6757351241179332,
1.1849236697362704,
2.9024583749999993
],
[
5.0272053723538015,
3.5547710092088156,
8.707375125000002
],
[
3.351470248235868,
2.369847339472544,
5.80491675
],
[
0,
0,
0
],
[
2.457241011012318,
3.6344784546246354,
7.35376722248475
],
[
5.139928722682967,
3.634478454624635,
5.804916750000001
],
[
4.245699485459417,
1.1052162243204515,
4.2560662775152505
],
[
1.5630117737887685,
1.1052162243204526,
5.80491675
],
[
4.245699485459418,
1.105216224320452,
7.353767222484751
],
[
2.457241011012318,
3.634478454624635,
4.2560662775152505
]
] |
[
[
5.0272053723538015,
0,
2.9024583750000006
],
[
1.6757351241179341,
4.739694678945088,
2.9024583750000006
],
[
0,
0,
5.80491675
]
] |
[
56,
56,
3,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.442013
| 0
| 0
| 225
| 225
|
[
"Ba",
"Li",
"Os",
"O"
] |
mp-867932
|
mp-867932
|
Sm2MgGe2
|
# generated using pymatgen
data_Sm2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38501800
_cell_length_b 7.38501800
_cell_length_c 4.36093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgGe2
_chemical_formula_sum 'Sm4 Mg2 Ge4'
_cell_volume 237.83886818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.67809900 0.17809900 0.50000000 1
Sm Sm1 1 0.32190100 0.82190100 0.50000000 1
Sm Sm2 1 0.17809900 0.32190100 0.50000000 1
Sm Sm3 1 0.82190100 0.67809900 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.87795600 0.37795600 0.00000000 1
Ge Ge7 1 0.12204400 0.62204400 0.00000000 1
Ge Ge8 1 0.37795600 0.12204400 0.00000000 1
Ge Ge9 1 0.62204400 0.87795600 0.00000000 1
|
# generated using pymatgen
data_Sm2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38501800
_cell_length_b 7.38501800
_cell_length_c 4.36093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgGe2
_chemical_formula_sum 'Sm4 Mg2 Ge4'
_cell_volume 237.83886818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.17809900 0.67809900 0.50000000 1.0
Sm Sm1 1 0.82190100 0.32190100 0.50000000 1.0
Sm Sm2 1 0.32190100 0.17809900 0.50000000 1.0
Sm Sm3 1 0.67809900 0.82190100 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.37795600 0.87795600 0.00000000 1.0
Ge Ge7 1 0.62204400 0.12204400 0.00000000 1.0
Ge Ge8 1 0.12204400 0.37795600 0.00000000 1.0
Ge Ge9 1 0.87795600 0.62204400 0.00000000 1.0
|
[
[
2.1804679999999994,
5.007773320781999,
1.3152643207820007
],
[
2.180468,
2.3772446792179998,
6.069753679218
],
[
2.1804680000000003,
1.3152643207820003,
2.377244679218
],
[
2.180468,
6.069753679218,
5.007773320782
],
[
-2.261009663836397e-16,
3.692509,
3.6925090000000003
],
[
0,
0,
0
],
[
-3.9701340008462944e-16,
6.483720863207999,
2.7912118632080003
],
[
-5.5188532682649805e-17,
0.901297136792,
4.593806136792
],
[
4.360936,
2.791211863208,
0.9012971367920004
],
[
-2.8128949906628946e-16,
4.593806136792,
6.483720863207999
]
] |
[
[
4.360936,
0,
2.670303156843231e-16
],
[
-4.522019327672794e-16,
7.385018,
4.522019327672794e-16
],
[
0,
0,
7.385018
]
] |
[
62,
62,
62,
62,
12,
12,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.776186
| 0
| 0
| 127
| 127
|
[
"Sm",
"Mg",
"Ge"
] |
mp-21389
|
mp-21389
|
Eu3AuO6
|
# generated using pymatgen
data_Eu3AuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75942255
_cell_length_b 5.67910267
_cell_length_c 7.21299779
_cell_angle_alpha 90.54084629
_cell_angle_beta 102.54435195
_cell_angle_gamma 91.00768630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3AuO6
_chemical_formula_sum 'Eu3 Au1 O6'
_cell_volume 150.28521449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.61365000 0.52478000 0.76888400 1
Eu Eu1 1 0.38635000 0.47522000 0.23111600 1
Eu Eu2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.15920900 0.30247400 0.88736600 1
O O5 1 0.87513300 0.20253900 0.20785500 1
O O6 1 0.12486700 0.79746100 0.79214500 1
O O7 1 0.48463700 0.74564500 0.47826700 1
O O8 1 0.84079100 0.69752600 0.11263400 1
O O9 1 0.51536300 0.25435500 0.52173300 1
|
# generated using pymatgen
data_Eu3AuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75942255
_cell_length_b 5.67910267
_cell_length_c 7.21299779
_cell_angle_alpha 90.54084629
_cell_angle_beta 102.54435195
_cell_angle_gamma 91.00768630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3AuO6
_chemical_formula_sum 'Eu3 Au1 O6'
_cell_volume 150.28521455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.61365000 0.52478000 0.76888400 1.0
Eu Eu1 1 0.38635000 0.47522000 0.23111600 1.0
Eu Eu2 1 0.00000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.15920900 0.30247400 0.88736600 1.0
O O5 1 0.87513300 0.20253900 0.20785500 1.0
O O6 1 0.12486700 0.79746100 0.79214500 1.0
O O7 1 0.48463700 0.74564500 0.47826700 1.0
O O8 1 0.84079100 0.69752600 0.11263400 1.0
O O9 1 0.51536300 0.25435500 0.52173300 1.0
|
[
[
2.1919438981764765,
2.9795435854336505,
5.016763581500097
],
[
1.3634880757361658,
2.6981567564880127,
1.3260979775046542
],
[
0,
0,
3.606498895
],
[
0,
0,
0
],
[
0.5496892750544321,
1.7173567332224133,
6.254355417999315
],
[
3.1883172157196626,
1.1499557495524717,
0.7738287201531959
],
[
0.3671147581929797,
4.527744592369191,
5.569032838851555
],
[
1.6932746910770553,
4.233548871452179,
3.014046649278369
],
[
3.0057426988582097,
3.96034360869925,
0.08850614100543647
],
[
1.862157282835587,
1.4441514704694847,
3.3288149097263826
]
] |
[
[
3.6696782593293578,
0,
-0.8165288619846556
],
[
-0.1142462854167154,
5.677700341921663,
-0.05360736901059318
],
[
0,
0,
7.21299779
]
] |
[
63,
63,
63,
79,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.53935
| 0
| 0
| 2
| 2
|
[
"Au",
"Eu",
"O"
] |
mp-1179919
|
mp-1179919
|
Pr(As3Ru)4
|
# generated using pymatgen
data_Pr(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45378019
_cell_length_b 7.45378019
_cell_length_c 7.45378019
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(As3Ru)4
_chemical_formula_sum 'Pr1 As12 Ru4'
_cell_volume 318.79232245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.15000000 0.80072300 0.65072400 1
As As2 1 0.85000000 0.19927700 0.34927600 1
As As3 1 0.15000000 0.49927600 0.34927600 1
As As4 1 0.85000000 0.50072400 0.65072400 1
As As5 1 0.65072400 0.15000000 0.80072300 1
As As6 1 0.34927600 0.85000000 0.19927700 1
As As7 1 0.34927600 0.15000000 0.49927600 1
As As8 1 0.65072400 0.85000000 0.50072400 1
As As9 1 0.80072300 0.65072400 0.15000000 1
As As10 1 0.19927700 0.34927600 0.85000000 1
As As11 1 0.49927600 0.34927600 0.15000000 1
As As12 1 0.50072400 0.65072400 0.85000000 1
Ru Ru13 1 0.50000000 0.00000000 0.00000000 1
Ru Ru14 1 0.00000000 0.00000000 0.50000000 1
Ru Ru15 1 0.00000000 0.50000000 0.00000000 1
Ru Ru16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60688400
_cell_length_b 8.60688400
_cell_length_c 8.60688400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(As3Ru)4
_chemical_formula_sum 'Pr2 As24 Ru8'
_cell_volume 637.58464463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As2 1 0.00000000 0.14999950 0.65072350 1.0
As As3 1 0.50000000 0.35000050 0.84927650 1.0
As As4 1 0.00000000 0.14999950 0.34927650 1.0
As As5 1 0.50000000 0.35000050 0.15072350 1.0
As As6 1 0.65072350 0.00000000 0.14999950 1.0
As As7 1 0.84927650 0.50000000 0.35000050 1.0
As As8 1 0.34927650 0.00000000 0.14999950 1.0
As As9 1 0.15072350 0.50000000 0.35000050 1.0
As As10 1 0.14999950 0.65072350 0.00000000 1.0
As As11 1 0.35000050 0.84927650 0.50000000 1.0
As As12 1 0.14999950 0.34927650 0.00000000 1.0
As As13 1 0.35000050 0.15072350 0.50000000 1.0
As As14 1 0.50000000 0.64999950 0.15072350 1.0
As As15 1 0.00000000 0.85000050 0.34927650 1.0
As As16 1 0.50000000 0.64999950 0.84927650 1.0
As As17 1 0.00000000 0.85000050 0.65072350 1.0
As As18 1 0.15072350 0.50000000 0.64999950 1.0
As As19 1 0.34927650 0.00000000 0.85000050 1.0
As As20 1 0.84927650 0.50000000 0.64999950 1.0
As As21 1 0.65072350 0.00000000 0.85000050 1.0
As As22 1 0.64999950 0.15072350 0.50000000 1.0
As As23 1 0.85000050 0.34927650 0.00000000 1.0
As As24 1 0.64999950 0.84927650 0.50000000 1.0
As As25 1 0.85000050 0.65072350 0.00000000 1.0
Ru Ru26 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru27 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru28 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru29 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru30 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru31 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru32 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.9274757335787693,
0.9128918200069353,
2.4809981897195486
],
[
1.5862699456514395,
5.173094219946234,
0.003595206396321672
],
[
4.045895434858266,
0.9128979059929756,
3.9789471252708273
],
[
-0.5321497556280571,
5.173088133960193,
-1.4943537291549567
],
[
0.17314684583542653,
2.125694946076723,
4.972786969137962
],
[
3.340598833394781,
3.960291093876446,
-2.4881935730220914
],
[
1.2323549396023354,
3.9602971798624864,
3.474833063901783
],
[
2.2813907396278728,
2.1256888600906834,
-0.9902396677859114
],
[
4.213950863204487,
3.0473992738695106,
1.4943462747976262
],
[
-0.7002051839742798,
3.0385867660836583,
0.9902471213182444
],
[
5.273162470717076,
1.2127909540977075,
-0.003597692064965583
],
[
-1.759416791486868,
4.873195085855461,
2.488191088180836
],
[
3.513745679230209,
6.08598603995317,
-1.2422966988841289
],
[
1.7568728396151045,
3.042993019976585,
1.2422966980579355
],
[
5.270618518845314,
3.042993019976585,
3.726890094173806
],
[
-1.3322676295501878e-15,
6.08598603995317,
3.726890095
]
] |
[
[
7.027491358460419,
0,
-2.484593397768258
],
[
-3.51374567923021,
6.08598603995317,
-2.484593396115871
],
[
0,
0,
7.45378019
]
] |
[
59,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.461624
| 0
| 0
| 204
| 204
|
[
"As",
"Pr",
"Ru"
] |
mp-10018
|
mp-10018
|
Ac
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00381961
_cell_length_b 4.00381961
_cell_length_c 4.00381961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac1
_cell_volume 45.38459984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66225599
_cell_length_b 5.66225599
_cell_length_c 5.66225599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac4
_cell_volume 181.53839877
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.00000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
3.4674094944303033,
0,
2.0019098050000004
],
[
1.1558031648101013,
3.2691050222163813,
2.0019098050000004
],
[
0,
0,
4.00381961
]
] |
[
89
] |
[
1,
1,
1
] | 0.020409
| 0
| 0.020409
| 225
| 225
|
[
"Ac"
] |
mp-1211359
|
mp-1211359
|
LaMn3Cr4O12
|
# generated using pymatgen
data_LaMn3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52457131
_cell_length_b 6.52457131
_cell_length_c 6.52457131
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMn3Cr4O12
_chemical_formula_sum 'La1 Mn3 Cr4 O12'
_cell_volume 213.81297423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1
Cr Cr7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.82453700 0.69052400 0.51506100 1
O O9 1 0.17546300 0.30947600 0.48493900 1
O O10 1 0.17546300 0.69052400 0.86598700 1
O O11 1 0.82453700 0.30947600 0.13401300 1
O O12 1 0.69052400 0.51506100 0.82453700 1
O O13 1 0.30947600 0.48493900 0.17546300 1
O O14 1 0.69052400 0.86598700 0.17546300 1
O O15 1 0.30947600 0.13401300 0.82453700 1
O O16 1 0.51506100 0.82453700 0.69052400 1
O O17 1 0.48493900 0.17546300 0.30947600 1
O O18 1 0.13401300 0.82453700 0.30947600 1
O O19 1 0.86598700 0.17546300 0.69052400 1
|
# generated using pymatgen
data_LaMn3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53392600
_cell_length_b 7.53392600
_cell_length_c 7.53392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMn3Cr4O12
_chemical_formula_sum 'La2 Mn6 Cr8 O24'
_cell_volume 427.62594926
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr9 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr10 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr11 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr12 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr13 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr14 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr15 1 0.75000000 0.25000000 0.75000000 1.0
O O16 1 0.32453700 0.50000000 0.19052400 1.0
O O17 1 0.17546300 0.00000000 0.30947600 1.0
O O18 1 0.17546300 0.00000000 0.69052400 1.0
O O19 1 0.32453700 0.50000000 0.80947600 1.0
O O20 1 0.50000000 0.19052400 0.32453700 1.0
O O21 1 0.00000000 0.30947600 0.17546300 1.0
O O22 1 0.00000000 0.69052400 0.17546300 1.0
O O23 1 0.50000000 0.80947600 0.32453700 1.0
O O24 1 0.19052400 0.32453700 0.50000000 1.0
O O25 1 0.30947600 0.17546300 0.00000000 1.0
O O26 1 0.80947600 0.32453700 0.50000000 1.0
O O27 1 0.69052400 0.17546300 0.00000000 1.0
O O28 1 0.82453700 0.00000000 0.69052400 1.0
O O29 1 0.67546300 0.50000000 0.80947600 1.0
O O30 1 0.67546300 0.50000000 0.19052400 1.0
O O31 1 0.82453700 0.00000000 0.30947600 1.0
O O32 1 0.00000000 0.69052400 0.82453700 1.0
O O33 1 0.50000000 0.80947600 0.67546300 1.0
O O34 1 0.50000000 0.19052400 0.67546300 1.0
O O35 1 0.00000000 0.30947600 0.82453700 1.0
O O36 1 0.69052400 0.82453700 0.00000000 1.0
O O37 1 0.80947600 0.67546300 0.50000000 1.0
O O38 1 0.30947600 0.82453700 0.00000000 1.0
O O39 1 0.19052400 0.67546300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.537856206177036,
2.6636450832432566,
2.1748571035743995
],
[
1.5378562061770353,
2.6636450832432566,
4.349714206425601
],
[
-8.881784197001252e-16,
5.327290166486513,
0
],
[
-8.881784197001252e-16,
5.327290166486513,
-3.2622856550000003
],
[
3.0757124123540707,
5.327290166486513,
-1.0874285521487987
],
[
-1.537856206177036,
2.6636450832432566,
-1.0874285514256008
],
[
1.5378562061770353,
2.6636450832432566,
1.0874285514256008
],
[
2.4433920760602605,
0.9347423144822231,
0.5829182495950067
],
[
0.6323203362938112,
4.39254785200429,
1.5919388532561949
],
[
-1.7116677903115773,
4.392547852004291,
-0.06551104539829454
],
[
4.7873802026656485,
0.9347423144822229,
2.2403681482494955
],
[
-1.044505783810618,
3.6786217149229326,
3.766795956852379
],
[
4.120218196164689,
1.6486684515635799,
-1.5919388540011767
],
[
2.948224132861996,
3.6786217149229326,
0.06551104520445984
],
[
0.12748827949207603,
1.6486684515635806,
2.1093460576467424
],
[
1.4915329015345717,
0.7139261370813565,
4.41522525209947
],
[
1.5841795108195,
4.613364029405156,
-2.240368149248268
],
[
2.6635269648372657,
2.7438794004407097,
2.7577753528938334
],
[
0.41218544751680525,
2.5834107660458026,
-0.5829182500426318
]
] |
[
[
6.151424824708143,
0,
-2.1748571042975975
],
[
-3.0757124123540724,
5.327290166486513,
-2.1748571028512016
],
[
0,
0,
6.524571310000001
]
] |
[
57,
25,
25,
25,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.457178
| 1.6187
| 0.041672
| 204
| 204
|
[
"Cr",
"La",
"Mn",
"O"
] |
mp-1209679
|
mp-1209679
|
PrBiRh
|
# generated using pymatgen
data_PrBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781900
_cell_length_b 7.55835800
_cell_length_c 7.99099900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBiRh
_chemical_formula_sum 'Pr4 Bi4 Rh4'
_cell_volume 295.21855481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.01540300 0.29698600 1
Pr Pr1 1 0.25000000 0.98459700 0.70301400 1
Pr Pr2 1 0.25000000 0.48459700 0.79698600 1
Pr Pr3 1 0.75000000 0.51540300 0.20301400 1
Bi Bi4 1 0.75000000 0.68861900 0.59232800 1
Bi Bi5 1 0.25000000 0.31138100 0.40767200 1
Bi Bi6 1 0.25000000 0.81138100 0.09232800 1
Bi Bi7 1 0.75000000 0.18861900 0.90767200 1
Rh Rh8 1 0.75000000 0.79594500 0.92834400 1
Rh Rh9 1 0.25000000 0.20405500 0.07165600 1
Rh Rh10 1 0.25000000 0.70405500 0.42834400 1
Rh Rh11 1 0.75000000 0.29594500 0.57165600 1
|
# generated using pymatgen
data_PrBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781900
_cell_length_b 7.55835800
_cell_length_c 7.99099900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBiRh
_chemical_formula_sum 'Pr4 Bi4 Rh4'
_cell_volume 295.21855481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.01540300 0.70301400 1.0
Pr Pr1 1 0.25000000 0.98459700 0.29698600 1.0
Pr Pr2 1 0.25000000 0.48459700 0.20301400 1.0
Pr Pr3 1 0.75000000 0.51540300 0.79698600 1.0
Bi Bi4 1 0.75000000 0.68861900 0.40767200 1.0
Bi Bi5 1 0.25000000 0.31138100 0.59232800 1.0
Bi Bi6 1 0.25000000 0.81138100 0.90767200 1.0
Bi Bi7 1 0.75000000 0.18861900 0.09232800 1.0
Rh Rh8 1 0.75000000 0.79594500 0.07165600 1.0
Rh Rh9 1 0.25000000 0.20405500 0.92834400 1.0
Rh Rh10 1 0.25000000 0.70405500 0.57165600 1.0
Rh Rh11 1 0.75000000 0.29594500 0.42834400 1.0
|
[
[
3.6658642500000003,
0.116421388274,
2.3732148290140005
],
[
1.2219547499999996,
7.441936611726001,
5.617784170986001
],
[
1.2219547499999999,
3.662757611726,
6.368714329014001
],
[
3.66586425,
3.8956003882739996,
1.6222846709860006
],
[
3.66586425,
5.204828927602,
4.733292455672
],
[
1.2219547499999999,
2.353529072398,
3.257706544328
],
[
1.2219547499999996,
6.1327080723980005,
0.7377929556720004
],
[
3.6658642500000003,
1.425649927602,
7.253206044328001
],
[
3.66586425,
6.01603725831,
7.418395975656001
],
[
1.22195475,
1.54232074169,
0.5726030243440002
],
[
1.2219547499999999,
5.32149974169,
3.4228964756560005
],
[
3.6658642500000003,
2.2368582583100003,
4.568102524344001
]
] |
[
[
4.887819,
0,
2.9929259465808087e-16
],
[
-4.628159465754896e-16,
7.558358,
4.628159465754896e-16
],
[
0,
0,
7.990999
]
] |
[
59,
59,
59,
59,
83,
83,
83,
83,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.711824
| 0
| 0
| 62
| 62
|
[
"Bi",
"Pr",
"Rh"
] |
mp-640444
|
mp-640444
|
Tb5NiPb3
|
# generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 493.74447980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23889600 0.23889600 0.75000000 1
Tb Tb1 1 0.00000000 0.76110400 0.75000000 1
Tb Tb2 1 0.23889600 0.00000000 0.25000000 1
Tb Tb3 1 0.76110400 0.00000000 0.75000000 1
Tb Tb4 1 0.33333300 0.66666700 0.50000000 1
Tb Tb5 1 0.66666700 0.33333300 0.50000000 1
Tb Tb6 1 0.76110400 0.76110400 0.25000000 1
Tb Tb7 1 0.00000000 0.23889600 0.25000000 1
Tb Tb8 1 0.33333300 0.66666700 0.00000000 1
Tb Tb9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.60114500 0.00000000 0.25000000 1
Pb Pb13 1 0.00000000 0.60114500 0.25000000 1
Pb Pb14 1 0.60114500 0.60114500 0.75000000 1
Pb Pb15 1 0.39885500 0.39885500 0.25000000 1
Pb Pb16 1 0.00000000 0.39885500 0.75000000 1
Pb Pb17 1 0.39885500 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 493.74445949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23889600 0.23889600 0.75000000 1.0
Tb Tb1 1 0.00000000 0.76110400 0.75000000 1.0
Tb Tb2 1 0.23889600 0.00000000 0.25000000 1.0
Tb Tb3 1 0.76110400 0.00000000 0.75000000 1.0
Tb Tb4 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb5 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb6 1 0.76110400 0.76110400 0.25000000 1.0
Tb Tb7 1 0.00000000 0.23889600 0.25000000 1.0
Tb Tb8 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.60114500 0.00000000 0.25000000 1.0
Pb Pb13 1 0.00000000 0.60114500 0.25000000 1.0
Pb Pb14 1 0.60114500 0.60114500 0.75000000 1.0
Pb Pb15 1 0.39885500 0.39885500 0.25000000 1.0
Pb Pb16 1 0.00000000 0.39885500 0.75000000 1.0
Pb Pb17 1 0.39885500 0.00000000 0.75000000 1.0
|
[
[
1.6801355000000022,
6.070973058097627,
5.70543122881484
],
[
1.6801355000000031,
7.976535477540028,
2.4049003013467143
],
[
5.040406500000002,
6.070973058097627,
3.5050773656366
],
[
1.6801355000000007,
1.9055624194424037,
1.1001767988883517
],
[
3.3602710000000022,
5.317690318360019,
-3.703166974772337e-7
],
[
3.360271000000001,
2.65884515918001,
4.6052545348416505
],
[
5.0404065000000005,
1.9055624194424028,
8.110332375710113
],
[
5.040406500000002,
7.976535477540029,
-2.4049014122968058
],
[
2.0359142703460054e-15,
5.317690318360019,
-3.703166974772337e-7
],
[
6.720542000000001,
2.65884515918001,
4.6052545348416505
],
[
0,
0,
0
],
[
3.360271,
0,
2.0575725622088378e-16
],
[
5.0404065000000005,
3.1814810578942287,
1.8368286497916
],
[
5.040406500000002,
7.976535477540028,
0.9315964218337558
],
[
1.6801355000000018,
3.1814810578942287,
-1.8368290928995996
],
[
5.040406500000001,
4.795054419645801,
-2.7684261825754466
],
[
1.6801355000000031,
7.976535477540028,
-0.9315975327838453
],
[
1.6801355000000018,
4.795054419645801,
2.7684255147333534
]
] |
[
[
6.720542,
0,
4.1151451244176755e-16
],
[
3.0538714055190084e-15,
7.976535477540029,
-4.605255275475046
],
[
0,
0,
9.21050944
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.529998
| 0
| 0
| 193
| 193
|
[
"Ni",
"Pb",
"Tb"
] |
mp-1020059
|
mp-1020059
|
LiGe2N3
|
# generated using pymatgen
data_LiGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56329956
_cell_length_b 5.56329956
_cell_length_c 5.10168200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.84624130
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe2N3
_chemical_formula_sum 'Li2 Ge4 N6'
_cell_volume 136.95557291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65850600 0.65850600 0.48832100 1
Li Li1 1 0.34149400 0.34149400 0.98832100 1
Ge Ge2 1 0.32993200 0.00328600 0.49265500 1
Ge Ge3 1 0.00328600 0.32993200 0.49265500 1
Ge Ge4 1 0.67006800 0.99671400 0.99265500 1
Ge Ge5 1 0.99671400 0.67006800 0.99265500 1
N N6 1 0.33558200 0.96144100 0.86136300 1
N N7 1 0.96144100 0.33558200 0.86136300 1
N N8 1 0.66441800 0.03855900 0.36136300 1
N N9 1 0.03855900 0.66441800 0.36136300 1
N N10 1 0.70150900 0.70150900 0.89164600 1
N N11 1 0.29849100 0.29849100 0.39164600 1
|
# generated using pymatgen
data_LiGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57622400
_cell_length_b 9.62844400
_cell_length_c 5.10168200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe2N3
_chemical_formula_sum 'Li4 Ge8 N12'
_cell_volume 273.91114587
_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 0.65850600 0.00000000 0.48832100 1.0
Li Li1 1 0.34149400 0.00000000 0.98832100 1.0
Li Li2 1 0.15850600 0.50000000 0.48832100 1.0
Li Li3 1 0.84149400 0.50000000 0.98832100 1.0
Ge Ge4 1 0.16660900 0.16332300 0.49265500 1.0
Ge Ge5 1 0.16660900 0.83667700 0.49265500 1.0
Ge Ge6 1 0.83339100 0.83667700 0.99265500 1.0
Ge Ge7 1 0.83339100 0.16332300 0.99265500 1.0
Ge Ge8 1 0.66660900 0.66332300 0.49265500 1.0
Ge Ge9 1 0.66660900 0.33667700 0.49265500 1.0
Ge Ge10 1 0.33339100 0.33667700 0.99265500 1.0
Ge Ge11 1 0.33339100 0.66332300 0.99265500 1.0
N N12 1 0.64851150 0.68707050 0.86136300 1.0
N N13 1 0.64851150 0.31292950 0.86136300 1.0
N N14 1 0.35148850 0.31292950 0.36136300 1.0
N N15 1 0.35148850 0.68707050 0.36136300 1.0
N N16 1 0.70150900 0.00000000 0.89164600 1.0
N N17 1 0.29849100 0.00000000 0.39164600 1.0
N N18 1 0.14851150 0.18707050 0.86136300 1.0
N N19 1 0.14851150 0.81292950 0.86136300 1.0
N N20 1 0.85148850 0.81292950 0.36136300 1.0
N N21 1 0.85148850 0.18707050 0.36136300 1.0
N N22 1 0.20150900 0.50000000 0.89164600 1.0
N N23 1 0.79849100 0.50000000 0.39164600 1.0
|
[
[
2.610423544078,
3.1775589438197605,
1.8402537777973236
],
[
0.05958254407799931,
1.6478472693654809,
0.9543354557059757
],
[
2.58831285429,
0.015856284816526702,
1.826412568297052
],
[
2.58831285429,
1.592055922728633,
-0.8952051330875492
],
[
0.03747185428999995,
4.809549928368714,
0.9681766652062477
],
[
0.03747185429000004,
3.2333502904566083,
3.6897943665908484
],
[
0.7072818874339992,
4.639343375011031,
-0.7950084320733946
],
[
0.7072818874339994,
1.6193194678331295,
4.419654943479544
],
[
3.2581228874340002,
0.18606283817420974,
3.5895976655766937
],
[
3.2581228874340002,
3.206086745352111,
-1.6250657099762447
],
[
0.552787651427999,
3.3850658872053656,
1.960429498605666
],
[
3.1036286514280005,
1.440340325979876,
0.8341597348976335
]
] |
[
[
5.101682,
0,
3.123879265783834e-16
],
[
-2.954709136781528e-16,
4.825406213185241,
-2.768710326496701
],
[
0,
0,
5.56329956
]
] |
[
3,
3,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.50937
| 2.758
| 0
| 36
| 36
|
[
"Li",
"Ge",
"N"
] |
mp-1189429
|
mp-1189429
|
LaGaPd2
|
# generated using pymatgen
data_LaGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92002500
_cell_length_b 7.11245600
_cell_length_c 7.67602500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaPd2
_chemical_formula_sum 'La4 Ga4 Pd8'
_cell_volume 323.20607408
_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 0.34819300 0.75000000 0.03322500 1
La La1 1 0.15180700 0.75000000 0.53322500 1
La La2 1 0.65180700 0.25000000 0.96677500 1
La La3 1 0.84819300 0.25000000 0.46677500 1
Ga Ga4 1 0.65204500 0.75000000 0.37923800 1
Ga Ga5 1 0.84795500 0.75000000 0.87923800 1
Ga Ga6 1 0.34795500 0.25000000 0.62076200 1
Ga Ga7 1 0.15204500 0.25000000 0.12076200 1
Pd Pd8 1 0.91221400 0.55305000 0.17675600 1
Pd Pd9 1 0.58778600 0.94695000 0.67675600 1
Pd Pd10 1 0.08778600 0.05305000 0.82324400 1
Pd Pd11 1 0.41221400 0.44695000 0.32324400 1
Pd Pd12 1 0.08778600 0.44695000 0.82324400 1
Pd Pd13 1 0.41221400 0.05305000 0.32324400 1
Pd Pd14 1 0.91221400 0.94695000 0.17675600 1
Pd Pd15 1 0.58778600 0.55305000 0.67675600 1
|
# generated using pymatgen
data_LaGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92002500
_cell_length_b 7.11245600
_cell_length_c 7.67602500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaPd2
_chemical_formula_sum 'La4 Ga4 Pd8'
_cell_volume 323.20607408
_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 0.34819300 0.75000000 0.96677500 1.0
La La1 1 0.15180700 0.75000000 0.46677500 1.0
La La2 1 0.65180700 0.25000000 0.03322500 1.0
La La3 1 0.84819300 0.25000000 0.53322500 1.0
Ga Ga4 1 0.65204500 0.75000000 0.62076200 1.0
Ga Ga5 1 0.84795500 0.75000000 0.12076200 1.0
Ga Ga6 1 0.34795500 0.25000000 0.37923800 1.0
Ga Ga7 1 0.15204500 0.25000000 0.87923800 1.0
Pd Pd8 1 0.91221400 0.55305000 0.82324400 1.0
Pd Pd9 1 0.58778600 0.94695000 0.32324400 1.0
Pd Pd10 1 0.08778600 0.05305000 0.17675600 1.0
Pd Pd11 1 0.41221400 0.44695000 0.67675600 1.0
Pd Pd12 1 0.08778600 0.44695000 0.17675600 1.0
Pd Pd13 1 0.41221400 0.05305000 0.67675600 1.0
Pd Pd14 1 0.91221400 0.94695000 0.82324400 1.0
Pd Pd15 1 0.58778600 0.55305000 0.32324400 1.0
|
[
[
2.061311264824999,
5.3343419999999995,
0.25503593062500046
],
[
0.8987012351749997,
5.3343419999999995,
4.093048430625
],
[
3.8587137351750003,
1.778114,
7.4209890693750005
],
[
5.0213237648249995,
1.778114,
3.5829765693750004
],
[
3.8601227011249994,
5.3343419999999995,
2.9110403689500006
],
[
5.019914798875,
5.3343419999999995,
6.749052868950001
],
[
2.059902298875,
1.778114,
4.764984631050001
],
[
0.900110201125,
1.778114,
0.9269721310500001
],
[
5.40032968535,
3.9335437908000004,
1.3567834749000005
],
[
3.47970781465,
6.7351402092,
5.194795974900001
],
[
0.51969531465,
0.3773157908,
6.3192415251
],
[
2.44031718535,
3.1789122092,
2.4812290251
],
[
0.5196953146499997,
3.1789122092,
6.3192415251
],
[
2.44031718535,
0.3773157908,
2.4812290251
],
[
5.40032968535,
6.7351402092,
1.3567834749000007
],
[
3.47970781465,
3.9335437908000004,
5.194795974900001
]
] |
[
[
5.920025,
0,
3.6249698335611546e-16
],
[
-4.3551232372381936e-16,
7.112456,
4.3551232372381936e-16
],
[
0,
0,
7.676025
]
] |
[
57,
57,
57,
57,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.875173
| 0
| 0
| 62
| 62
|
[
"Ga",
"La",
"Pd"
] |
mp-756309
|
mp-756309
|
Ce4DyO9
|
# generated using pymatgen
data_Ce4DyO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31118519
_cell_length_b 10.31118519
_cell_length_c 10.31118519
_cell_angle_alpha 158.60610570
_cell_angle_beta 148.89460455
_cell_angle_gamma 38.06487618
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4DyO9
_chemical_formula_sum 'Ce4 Dy1 O9'
_cell_volume 206.30939793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19231900 0.19878500 0.99353400 1
Ce Ce1 1 0.38054400 0.39430000 0.98624400 1
Ce Ce2 1 0.59194400 0.60570000 0.98624400 1
Ce Ce3 1 0.79474900 0.80121500 0.99353400 1
Dy Dy4 1 0.04594700 0.00000000 0.04594700 1
O O5 1 0.53981800 0.30314100 0.23667700 1
O O6 1 0.66591000 0.91526600 0.75064500 1
O O7 1 0.83537900 0.08473400 0.75064500 1
O O8 1 0.03771600 0.29858000 0.73913600 1
O O9 1 0.15012800 0.89632300 0.25380400 1
O O10 1 0.93353600 0.69685900 0.23667700 1
O O11 1 0.24970800 0.50000000 0.74970800 1
O O12 1 0.35748100 0.10367700 0.25380400 1
O O13 1 0.44055600 0.70142000 0.73913600 1
|
# generated using pymatgen
data_Ce4DyO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82780600
_cell_length_b 5.52936400
_cell_length_c 19.49503001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4DyO9
_chemical_formula_sum 'Ce8 Dy2 O18'
_cell_volume 412.61879649
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50646600 0.30121500 1.0
Ce Ce1 1 0.50000000 0.51375600 0.10570000 1.0
Ce Ce2 1 0.00000000 0.01375600 0.39430000 1.0
Ce Ce3 1 0.00000000 0.00646600 0.19878500 1.0
Ce Ce4 1 0.00000000 0.00646600 0.80121500 1.0
Ce Ce5 1 0.00000000 0.01375600 0.60570000 1.0
Ce Ce6 1 0.50000000 0.51375600 0.89430000 1.0
Ce Ce7 1 0.50000000 0.50646600 0.69878500 1.0
Dy Dy8 1 0.00000000 0.95405300 0.00000000 1.0
Dy Dy9 1 0.50000000 0.45405300 0.50000000 1.0
O O10 1 0.50000000 0.26332300 0.19685900 1.0
O O11 1 0.00000000 0.24935550 0.08473450 1.0
O O12 1 0.50000000 0.74935550 0.41526550 1.0
O O13 1 0.50000000 0.76086400 0.20142000 1.0
O O14 1 0.00000000 0.74619550 0.10367650 1.0
O O15 1 0.00000000 0.76332300 0.30314100 1.0
O O16 1 0.50000000 0.75029200 0.00000000 1.0
O O17 1 0.50000000 0.24619550 0.39632350 1.0
O O18 1 0.00000000 0.26086400 0.29858000 1.0
O O19 1 0.00000000 0.76332300 0.69685900 1.0
O O20 1 0.50000000 0.74935550 0.58473450 1.0
O O21 1 0.00000000 0.24935550 0.91526550 1.0
O O22 1 0.00000000 0.26086400 0.70142000 1.0
O O23 1 0.50000000 0.24619550 0.60367650 1.0
O O24 1 0.50000000 0.26332300 0.80314100 1.0
O O25 1 0.00000000 0.25029200 0.50000000 1.0
O O26 1 0.00000000 0.74619550 0.89632350 1.0
O O27 1 0.50000000 0.76086400 0.79858000 1.0
|
[
[
2.7874097274422525,
4.296487825446606,
4.445073575807166
],
[
2.104733806964553,
3.295218238883734,
0.8310578693016605
],
[
1.368799980383781,
2.1706684150059745,
7.246285506824658
],
[
0.6902071959992322,
1.0918399995304355,
3.6538855002503063
],
[
-0.2671830067955053,
5.075118888931164,
-1.414439188368813
],
[
2.4922139141834423,
2.447954527207734,
2.8823374725821185
],
[
0.2251507583152945,
1.7772036455029359,
1.1919145167502239
],
[
3.396477767633041,
0.8757072684795679,
7.669416768659476
],
[
2.3687552440446265,
5.1189039863783625,
2.2287600497828715
],
[
0.15194833366949437,
4.5209243515545845,
0.8044090814160231
],
[
1.121587640135531,
0.3535576135014729,
5.937568946185997
],
[
1.6705248717997199,
3.991204997430898,
-1.4675993156416038
],
[
3.191392102276807,
3.4179026882124606,
6.583714476716301
],
[
0.9663731120682866,
2.975982269013573,
5.115879296358863
]
] |
[
[
3.7612890228315448,
0,
-0.7104953757625746
],
[
-0.28005048649865916,
5.319535590717878,
-1.4825582943178344
],
[
0,
0,
10.31118519
]
] |
[
58,
58,
58,
58,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.91908
| 0
| 0.031046
| 44
| 44
|
[
"Ce",
"Dy",
"O"
] |
mp-10867
|
mp-10867
|
PrPPd
|
# generated using pymatgen
data_PrPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25794292
_cell_length_b 4.25794292
_cell_length_c 7.93779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001427
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPPd
_chemical_formula_sum 'Pr2 P2 Pd2'
_cell_volume 124.63209609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.66666700 0.33333300 0.25000000 1
P P3 1 0.33333300 0.66666700 0.75000000 1
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_PrPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25794292
_cell_length_b 4.25794292
_cell_length_c 7.93779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPPd
_chemical_formula_sum 'Pr2 P2 Pd2'
_cell_volume 124.63211411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.66666667 0.33333333 0.25000000 1.0
P P3 1 0.33333333 0.66666667 0.75000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.9688955
],
[
0,
0,
0
],
[
7.592402263630604e-16,
2.458324667802176,
5.9533432500000005
],
[
2.128971000800054,
1.229162333901088,
1.98444775
],
[
2.128971000800054,
1.229162333901088,
5.9533432500000005
],
[
7.592402263630604e-16,
2.458324667802176,
1.9844477499999997
]
] |
[
[
4.257942001600108,
0,
1.2061768016997255e-15
],
[
-2.1289710008000546,
3.687487001703265,
2.607238083965067e-16
],
[
0,
0,
7.937791
]
] |
[
59,
59,
15,
15,
46,
46
] |
[
1,
1,
1
] | -1.233409
| 0
| 0
| 194
| 194
|
[
"P",
"Pd",
"Pr"
] |
mp-4195
|
mp-4195
|
Tm(NiGe)2
|
# generated using pymatgen
data_Tm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65942877
_cell_length_b 5.65942877
_cell_length_c 5.65942877
_cell_angle_alpha 138.22454036
_cell_angle_beta 138.22454036
_cell_angle_gamma 60.55927815
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(NiGe)2
_chemical_formula_sum 'Tm1 Ni2 Ge2'
_cell_volume 79.59562734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62722300 0.62722300 0.00000000 1
Ge Ge4 1 0.37277700 0.37277700 0.00000000 1
|
# generated using pymatgen
data_Tm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03560200
_cell_length_b 4.03560200
_cell_length_c 9.77468000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(NiGe)2
_chemical_formula_sum 'Tm2 Ni4 Ge4'
_cell_volume 159.19125448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87277700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62722300 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37277700 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12722300 1.0
|
[
[
0,
0,
0
],
[
2.690517123562338,
0.9325472469401453,
1.390869215957683
],
[
0.5307800396482567,
2.7976417408204353,
1.390869216135603
],
[
2.0204716706004384,
2.339660327470155,
-0.3649345540014422
],
[
1.2008254926101558,
1.3905286602904263,
3.1466729860947287
]
] |
[
[
3.7703856655193784,
0,
-1.4388451691312776
],
[
-0.5490885023087839,
3.7301889877605805,
-1.4388451687754367
],
[
0,
0,
5.65942877
]
] |
[
69,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.665822
| 0
| 0
| 139
| 139
|
[
"Tm",
"Ni",
"Ge"
] |
mp-755891
|
mp-755891
|
CsLiH4SO5
|
# generated using pymatgen
data_CsLiH4SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71011758
_cell_length_b 6.71011758
_cell_length_c 4.81221916
_cell_angle_alpha 72.86934946
_cell_angle_beta 72.86934946
_cell_angle_gamma 50.64821933
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiH4SO5
_chemical_formula_sum 'Cs1 Li1 H4 S1 O5'
_cell_volume 158.40112383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99962800 0.99962800 0.00012500 1
Li Li1 1 0.32309800 0.32309800 0.62949100 1
H H2 1 0.10028900 0.37029300 0.23332300 1
H H3 1 0.37029300 0.10028900 0.23332300 1
H H4 1 0.54161900 0.54161900 0.55567400 1
H H5 1 0.54203400 0.54203400 0.21938400 1
S S6 1 0.74084500 0.74084500 0.72595700 1
O O7 1 0.49083900 0.49083900 0.42945200 1
O O8 1 0.99118700 0.56152900 0.87145000 1
O O9 1 0.56152900 0.99118700 0.87145000 1
O O10 1 0.22423500 0.22423500 0.36926100 1
O O11 1 0.60538500 0.60538500 0.83741200 1
|
# generated using pymatgen
data_CsLiH4SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13058600
_cell_length_b 5.74034800
_cell_length_c 4.81221916
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.01807972
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiH4SO5
_chemical_formula_sum 'Cs2 Li2 H8 S2 O10'
_cell_volume 316.80224775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00037200 0.00000000 0.00012500 1.0
Cs Cs1 1 0.50037200 0.50000000 0.00012500 1.0
Li Li2 1 0.17690200 0.50000000 0.62949100 1.0
Li Li3 1 0.67690200 0.00000000 0.62949100 1.0
H H4 1 0.26470900 0.63500200 0.23332300 1.0
H H5 1 0.26470900 0.36499800 0.23332300 1.0
H H6 1 0.45838100 0.00000000 0.55567400 1.0
H H7 1 0.45796600 0.00000000 0.21938400 1.0
H H8 1 0.76470900 0.13500200 0.23332300 1.0
H H9 1 0.76470900 0.86499800 0.23332300 1.0
H H10 1 0.95838100 0.50000000 0.55567400 1.0
H H11 1 0.95796600 0.50000000 0.21938400 1.0
S S12 1 0.25915500 0.00000000 0.72595700 1.0
S S13 1 0.75915500 0.50000000 0.72595700 1.0
O O14 1 0.00916100 0.50000000 0.42945200 1.0
O O15 1 0.22364200 0.78517100 0.87145000 1.0
O O16 1 0.22364200 0.21482900 0.87145000 1.0
O O17 1 0.27576500 0.50000000 0.36926100 1.0
O O18 1 0.39461500 0.00000000 0.83741200 1.0
O O19 1 0.50916100 0.00000000 0.42945200 1.0
O O20 1 0.72364200 0.28517100 0.87145000 1.0
O O21 1 0.72364200 0.71482900 0.87145000 1.0
O O22 1 0.77576500 0.00000000 0.36926100 1.0
O O23 1 0.89461500 0.50000000 0.83741200 1.0
|
[
[
3.841627134838008,
5.131316841909495,
2.833402589158886
],
[
1.4593470975232847,
1.6585351840757505,
3.017550357475776
],
[
3.245498386737044,
1.9007978041243272,
1.161731688507432
],
[
3.449839413643483,
0.5148061426433248,
1.8246904510430364
],
[
1.6334330799902026,
2.780252950695838,
-1.4011448166522678
],
[
3.1796251934836723,
2.782383239652723,
-1.8732675778599024
],
[
0.6995721932543962,
3.802925113886806,
1.0247092093866503
],
[
2.252324386719185,
2.5195877139956218,
4.573263761177713
],
[
0.16619715907372812,
2.882455488362268,
2.147817096812537
],
[
-0.15897119746383026,
5.087987277849108,
1.0928492593230084
],
[
2.7308942964442697,
1.1510490222818648,
1.5646683633274359
],
[
0.289538112014185,
3.107578265454129,
-0.3026103740697411
]
] |
[
[
4.598727849674531,
0,
-1.4174467921227116
],
[
-0.7568074062104239,
5.133226402131089,
-2.4553664484067053
],
[
0,
0,
6.71011758
]
] |
[
55,
3,
1,
1,
1,
1,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.734567
| 4.6222
| 0.035831
| 8
| 8
|
[
"Cs",
"H",
"Li",
"O",
"S"
] |
mp-1186667
|
mp-1186667
|
PmYCu2
|
# generated using pymatgen
data_PmYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98877128
_cell_length_b 4.98877128
_cell_length_c 4.98877128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmYCu2
_chemical_formula_sum 'Pm1 Y1 Cu2'
_cell_volume 87.79419103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 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_PmYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05518800
_cell_length_b 7.05518800
_cell_length_c 7.05518800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmYCu2
_chemical_formula_sum 'Pm4 Y4 Cu8'
_cell_volume 351.17676467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
2.8802684414334734,
2.0366573465752182,
4.98877128
],
[
0,
0,
0
],
[
1.440134220716737,
1.018328673287609,
2.49438564
],
[
4.32040266215021,
3.0549860198628265,
7.483156920000001
]
] |
[
[
4.320402662150211,
0,
2.4943856400000004
],
[
1.4401342207167371,
4.073314693150436,
2.4943856400000004
],
[
0,
0,
4.98877128
]
] |
[
61,
39,
29,
29
] |
[
1,
1,
1
] | -0.197255
| 0
| 0
| 225
| 225
|
[
"Cu",
"Pm",
"Y"
] |
mp-1225153
|
mp-1225153
|
EuCu4Pd
|
# generated using pymatgen
data_EuCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21980700
_cell_length_b 5.16020813
_cell_length_c 5.15923905
_cell_angle_alpha 59.96824442
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu4Pd
_chemical_formula_sum 'Eu1 Cu4 Pd1'
_cell_volume 97.26061926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.99996900 0.99998600 1
Cu Cu1 1 0.00000000 0.66657600 0.66651800 1
Cu Cu2 1 0.50000000 0.50403000 0.50403100 1
Cu Cu3 1 0.50000000 0.50397500 0.99200100 1
Cu Cu4 1 0.50000000 0.99196200 0.50400300 1
Pd Pd5 1 0.00000000 0.33338800 0.33356100 1
|
# generated using pymatgen
data_EuCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15824296
_cell_length_b 5.15824296
_cell_length_c 4.21980700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu4Pd
_chemical_formula_sum 'Eu1 Cu4 Pd1'
_cell_volume 97.23593799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.83738633 0.67477267 0.50000000 1.0
Cu Cu3 1 0.83738633 0.16261367 0.50000000 1.0
Cu Cu4 1 0.32522733 0.16261367 0.50000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
4.219807,
4.467302157032919,
2.5824282039357054
],
[
4.219807,
2.9778887171766075,
0.0009728180149745931
],
[
2.1099035,
2.251724109656702,
-1.2571245863626919
],
[
2.1099035,
2.251478400421078,
1.2602872509386776
],
[
2.1099034999999997,
4.431531359766842,
0.002854620189881657
],
[
4.219807,
1.4893911026530733,
2.581922282249915
]
] |
[
[
4.219807,
0,
2.5838865677847975e-16
],
[
-2.735518444789004e-16,
4.467440647692998,
-2.576658556722303
],
[
0,
0,
5.15923905
]
] |
[
63,
29,
29,
29,
29,
46
] |
[
1,
1,
1
] | -0.24501
| 0
| 0
| 187
| 187
|
[
"Cu",
"Eu",
"Pd"
] |
mp-1183266
|
mp-1183266
|
AcPr3
|
# generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56386727
_cell_length_b 7.56386727
_cell_length_c 6.24126500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999365
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPr3
_chemical_formula_sum 'Ac2 Pr6'
_cell_volume 309.23673648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
Pr Pr2 1 0.16340600 0.32681300 0.25000000 1
Pr Pr3 1 0.67318700 0.83659400 0.25000000 1
Pr Pr4 1 0.16340600 0.83659400 0.25000000 1
Pr Pr5 1 0.83659400 0.67318700 0.75000000 1
Pr Pr6 1 0.32681300 0.16340600 0.75000000 1
Pr Pr7 1 0.83659400 0.16340600 0.75000000 1
|
# generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56386727
_cell_length_b 7.56386727
_cell_length_c 6.24126500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPr3
_chemical_formula_sum 'Ac2 Pr6'
_cell_volume 309.23671639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
Pr Pr2 1 0.16340650 0.32681300 0.25000000 1.0
Pr Pr3 1 0.67318700 0.83659350 0.25000000 1.0
Pr Pr4 1 0.16340650 0.83659350 0.25000000 1.0
Pr Pr5 1 0.83659350 0.67318700 0.75000000 1.0
Pr Pr6 1 0.32681300 0.16340650 0.75000000 1.0
Pr Pr7 1 0.83659350 0.16340650 0.75000000 1.0
|
[
[
1.5603162500000018,
4.3670010838795275,
-4.839877593675003e-7
],
[
4.6809487500000015,
2.183500541939764,
3.7819333930061196
],
[
4.680948750000002,
5.480110357150664,
-1.9279547358021831
],
[
4.6809487500000015,
2.1407890878388796,
0.000003544673396854161
],
[
4.680948750000002,
5.480110357150664,
1.9279610849656865
],
[
1.5603162500000005,
1.0703912686686277,
5.709887644820543
],
[
1.5603162500000018,
4.409712537980412,
3.781929364344962
],
[
1.5603162500000005,
1.0703912686686283,
1.8539718240526735
]
] |
[
[
6.241265,
0,
3.8216726024402027e-16
],
[
2.5079045486881834e-15,
6.550501625819292,
-3.7819343609816394
],
[
0,
0,
7.563867269999999
]
] |
[
89,
89,
59,
59,
59,
59,
59,
59
] |
[
1,
1,
1
] | 0.045258
| 0
| 0.045258
| 194
| 194
|
[
"Ac",
"Pr"
] |
mp-1078827
|
mp-1078827
|
YSnRh
|
# generated using pymatgen
data_YSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54143810
_cell_length_b 7.54143810
_cell_length_c 3.91518300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000084
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRh
_chemical_formula_sum 'Y3 Sn3 Rh3'
_cell_volume 192.83729696
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.40683400 0.00000000 0.50000000 1
Y Y1 1 0.00000000 0.40683400 0.50000000 1
Y Y2 1 0.59316600 0.59316600 0.50000000 1
Sn Sn3 1 0.74045200 0.00000000 0.00000000 1
Sn Sn4 1 0.00000000 0.74045200 0.00000000 1
Sn Sn5 1 0.25954800 0.25954800 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54143810
_cell_length_b 7.54143810
_cell_length_c 3.91518300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRh
_chemical_formula_sum 'Y3 Sn3 Rh3'
_cell_volume 192.83729880
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.40683400 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.40683400 0.50000000 1.0
Y Y2 1 0.59316600 0.59316600 0.50000000 1.0
Sn Sn3 1 0.74045200 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.74045200 0.00000000 1.0
Sn Sn5 1 0.25954800 0.25954800 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9575915000000015,
3.8740127725578137,
2.2366623928082947
],
[
1.9575915000000024,
6.531076920386221,
-0.7026055262740096
],
[
1.957591500000001,
2.6570641478284083,
6.007381424966895
],
[
3.9151830000000003,
1.6951279525324037,
0.9786826128412741
],
[
2.50046766676749e-15,
6.53107692038622,
1.8133539697717913
],
[
3.9151830000000016,
4.835948967853819,
4.749401708888117
],
[
3.9151830000000016,
4.354051280257481,
6.383372621617317e-8
],
[
3.9151830000000007,
2.1770256401287416,
3.770719081916863
],
[
1.9575915,
0,
1.198679082256533e-16
]
] |
[
[
3.915183,
0,
2.397358164513066e-16
],
[
2.5004676667674904e-15,
6.531076920386221,
-3.770718954249409
],
[
0,
0,
7.5414381
]
] |
[
39,
39,
39,
50,
50,
50,
45,
45,
45
] |
[
1,
1,
1
] | -0.894858
| 0
| 0
| 189
| 189
|
[
"Rh",
"Sn",
"Y"
] |
mp-862842
|
mp-862842
|
LiPm2Pt
|
# generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11990140
_cell_length_b 5.11990140
_cell_length_c 5.11990140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pt
_chemical_formula_sum 'Li1 Pm2 Pt1'
_cell_volume 94.90078275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24063400
_cell_length_b 7.24063400
_cell_length_c 7.24063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pt
_chemical_formula_sum 'Li4 Pm8 Pt4'
_cell_volume 379.60313067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.9559764515143407,
2.0901909938935384,
5.119901399999999
],
[
4.433964677271512,
3.135286490840308,
7.679852100000001
],
[
1.4779882257571701,
1.0450954969467685,
2.5599506999999995
],
[
0,
0,
0
]
] |
[
[
4.433964677271512,
0,
2.5599507000000004
],
[
1.47798822575717,
4.180381987787078,
2.5599507000000004
],
[
0,
0,
5.1199014
]
] |
[
3,
61,
61,
78
] |
[
1,
1,
1
] | -0.54573
| 0
| 0
| 225
| 225
|
[
"Li",
"Pm",
"Pt"
] |
mp-1273854
|
mp-1273854
|
SrCoO3
|
# generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87545268
_cell_length_b 3.89716860
_cell_length_c 15.37347411
_cell_angle_alpha 89.95853369
_cell_angle_beta 90.04075786
_cell_angle_gamma 89.56967037
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr4 Co4 O12'
_cell_volume 232.18340686
_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 0.50064200 0.49956000 0.12225400 1
Sr Sr1 1 0.49962000 0.50020200 0.37732700 1
Sr Sr2 1 0.49996900 0.50042600 0.62272800 1
Sr Sr3 1 0.49988900 0.49984300 0.87744500 1
Co Co4 1 0.99948100 0.00034900 0.49951000 1
Co Co5 1 0.00011800 0.00016700 0.74970000 1
Co Co6 1 0.99991200 0.99972800 0.99930000 1
Co Co7 1 0.00132900 0.99927100 0.24967000 1
O O8 1 0.00109500 0.99926100 0.12063400 1
O O9 1 0.99883900 0.00142600 0.37955000 1
O O10 1 0.00027600 0.00081400 0.62083200 1
O O11 1 0.99911500 0.99839000 0.87963100 1
O O12 1 0.99993600 0.49919100 0.00017300 1
O O13 1 0.99999800 0.50016600 0.24984100 1
O O14 1 0.99996400 0.50071300 0.50079600 1
O O15 1 0.00016000 0.50010500 0.74994200 1
O O16 1 0.50006000 0.00005300 0.00065200 1
O O17 1 0.49994300 0.00002900 0.24953000 1
O O18 1 0.49966400 0.99997700 0.50051900 1
O O19 1 0.49999200 0.00032700 0.74996400 1
|
# generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88631064
_cell_length_b 3.88631064
_cell_length_c 7.68673706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr2 Co2 O6'
_cell_volume 116.09594431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.24498200 1.0
Sr Sr1 1 0.00000000 0.00000000 0.75501800 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.24146600 1.0
O O5 1 0.50000000 0.50000000 0.75853400 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.9548370508173563,
1.9468141170428153,
1.8794975106715488
],
[
1.9508951318569283,
1.9493160280507853,
5.800860300562873
],
[
1.9522542214463223,
1.9501889689632235,
9.573525890280656
],
[
1.9519271196867731,
1.9479169843562971,
13.489409671368877
],
[
3.8734505559741104,
0.00136007311803976,
7.676449630488633
],
[
0.00046219173816807233,
0.0006508086266837819,
11.52549368597915
],
[
3.904374779328702,
3.8959976451336766,
15.362775789006506
],
[
0.03440121759588039,
3.8942166897899972,
3.8411100338736808
],
[
0.033494069177392824,
3.8941777192135487,
1.8573790455109307
],
[
3.8709940420149844,
0.005557204201503432,
5.832252483791802
],
[
0.0010934521434988454,
0.003172204922877836,
9.544346213637267
],
[
3.9012468782790126,
3.890783382004917,
13.523045939143683
],
[
3.889816030244239,
1.9453761027718792,
0.0013109047508153989
],
[
3.890084848529199,
1.949175733975572,
3.839578017883352
],
[
3.889969095000071,
1.9513074245072846,
7.697629849689489
],
[
0.015259186657895404,
1.9489380134592384,
11.530624012453025
],
[
1.9379599282471105,
0.0002065440551750925,
0.008645070524011459
],
[
1.937505797868316,
0.0001130146716995789,
3.8347648149312135
],
[
1.9656951063307482,
3.896968012487235,
7.696158803610509
],
[
1.937704418081916,
0.0012743378498538723,
11.528174663110814
]
] |
[
[
3.875451699449634,
0,
-0.002756837341052052
],
[
0.029272081634823612,
3.897057644813066,
0.002820472791471848
],
[
0,
0,
15.37347411
]
] |
[
38,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.970111
| 0
| 0.035315
| 123
| 123
|
[
"Co",
"O",
"Sr"
] |
mp-4431
|
mp-4431
|
Ag3AsS3
|
# generated using pymatgen
data_Ag3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98793500
_cell_length_b 6.98793500
_cell_length_c 6.98793579
_cell_angle_alpha 100.75071545
_cell_angle_beta 100.75071545
_cell_angle_gamma 100.75070959
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3AsS3
_chemical_formula_sum 'Ag6 As2 S6'
_cell_volume 320.57989650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.91830700 0.25764300 0.47209500 1
Ag Ag1 1 0.47209500 0.91830700 0.25764300 1
Ag Ag2 1 0.25764300 0.47209500 0.91830700 1
Ag Ag3 1 0.97209500 0.75764300 0.41830700 1
Ag Ag4 1 0.75764300 0.41830700 0.97209500 1
Ag Ag5 1 0.41830700 0.97209500 0.75764300 1
As As6 1 0.99399700 0.99399700 0.99399700 1
As As7 1 0.49399700 0.49399700 0.49399700 1
S S8 1 0.77376400 0.09759800 0.76769700 1
S S9 1 0.76769700 0.77376400 0.09759800 1
S S10 1 0.26769700 0.59759800 0.27376400 1
S S11 1 0.09759800 0.76769700 0.77376400 1
S S12 1 0.27376400 0.26769700 0.59759800 1
S S13 1 0.59759800 0.27376400 0.26769700 1
|
# generated using pymatgen
data_Ag3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76476052
_cell_length_b 10.76476052
_cell_length_c 9.58336759
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3AsS3
_chemical_formula_sum 'Ag18 As6 S18'
_cell_volume 961.73965597
_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
Ag Ag0 1 0.36895867 0.07725333 0.54934833 1.0
Ag Ag1 1 0.92274667 0.29170533 0.54934833 1.0
Ag Ag2 1 0.70829467 0.63104133 0.54934833 1.0
Ag Ag3 1 0.25608000 0.29770800 0.71601500 1.0
Ag Ag4 1 0.04162800 0.74392000 0.71601500 1.0
Ag Ag5 1 0.70229200 0.95837200 0.71601500 1.0
Ag Ag6 1 0.03562533 0.41058667 0.88268167 1.0
Ag Ag7 1 0.58941333 0.62503867 0.88268167 1.0
Ag Ag8 1 0.37496133 0.96437467 0.88268167 1.0
Ag Ag9 1 0.92274667 0.63104133 0.04934833 1.0
Ag Ag10 1 0.70829467 0.07725333 0.04934833 1.0
Ag Ag11 1 0.36895867 0.29170533 0.04934833 1.0
Ag Ag12 1 0.70229200 0.74392000 0.21601500 1.0
Ag Ag13 1 0.25608000 0.95837200 0.21601500 1.0
Ag Ag14 1 0.04162800 0.29770800 0.21601500 1.0
Ag Ag15 1 0.58941333 0.96437467 0.38268167 1.0
Ag Ag16 1 0.37496133 0.41058667 0.38268167 1.0
Ag Ag17 1 0.03562533 0.62503867 0.38268167 1.0
As As18 1 0.00000000 0.00000000 0.99399700 1.0
As As19 1 0.00000000 0.00000000 0.49399700 1.0
As As20 1 0.66666667 0.33333333 0.32733033 1.0
As As21 1 0.66666667 0.33333333 0.82733033 1.0
As As22 1 0.33333333 0.66666667 0.66066367 1.0
As As23 1 0.33333333 0.66666667 0.16066367 1.0
S S24 1 0.22741100 0.77865600 0.54635300 1.0
S S25 1 0.22134400 0.44875500 0.54635300 1.0
S S26 1 0.88801067 0.10592233 0.37968633 1.0
S S27 1 0.55124500 0.77258900 0.54635300 1.0
S S28 1 0.89407767 0.78208833 0.37968633 1.0
S S29 1 0.21791167 0.11198933 0.37968633 1.0
S S30 1 0.89407767 0.11198933 0.87968633 1.0
S S31 1 0.88801067 0.78208833 0.87968633 1.0
S S32 1 0.55467733 0.43925567 0.71301967 1.0
S S33 1 0.21791167 0.10592233 0.87968633 1.0
S S34 1 0.56074433 0.11542167 0.71301967 1.0
S S35 1 0.88457833 0.44532267 0.71301967 1.0
S S36 1 0.56074433 0.44532267 0.21301967 1.0
S S37 1 0.55467733 0.11542167 0.21301967 1.0
S S38 1 0.22134400 0.77258900 0.04635300 1.0
S S39 1 0.88457833 0.43925567 0.21301967 1.0
S S40 1 0.22741100 0.44875500 0.04635300 1.0
S S41 1 0.55124500 0.77865600 0.04635300 1.0
|
[
[
4.967882979912426,
0.5459008403759311,
2.614814129515291
],
[
-0.27022752356772956,
3.5276435329667932,
4.39292988232525
],
[
2.4555356013603458,
4.960685862423409,
-1.084925608481267
],
[
1.6199190184235983,
0.18647084757188856,
3.712545852691488
],
[
3.6119481313904274,
1.6195131770285043,
-0.8791537654847099
],
[
-0.724175039080237,
3.8870735257708358,
0.8989619873252503
],
[
0.03176186035733618,
0.040114119260850345,
0.026298714731899327
],
[
2.67726080732859,
3.3812868046557547,
2.2167630435591446
],
[
5.839085309341494,
1.5117870873060029,
0.1521347899062841
],
[
1.1874630103165682,
1.552328876670584,
5.70822001103829
],
[
1.6097498233245549,
4.893501562065488,
3.5957985223323834
],
[
0.17418764512194823,
6.030161827291464,
0.10183062733238349
],
[
3.884164819945187,
4.852959772700906,
0.9107485498655359
],
[
4.352320268481521,
2.6889891418965606,
3.646102684906283
]
] |
[
[
6.865283243770784,
0,
-1.3035035661727552
],
[
-1.5742853498282765,
6.6823453707898075,
-1.3035035661727554
],
[
0,
0,
6.98793579
]
] |
[
47,
47,
47,
47,
47,
47,
33,
33,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.313463
| 1.4941
| 0.001901
| 161
| 161
|
[
"Ag",
"As",
"S"
] |
mp-1213040
|
mp-1213040
|
ErMn4(CuO4)3
|
# generated using pymatgen
data_ErMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40557942
_cell_length_b 6.40557942
_cell_length_c 6.40557942
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMn4(CuO4)3
_chemical_formula_sum 'Er1 Mn4 Cu3 O12'
_cell_volume 202.32677958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.83103600 0.69818600 0.52922100 1
O O9 1 0.16896400 0.30181400 0.47077900 1
O O10 1 0.16896400 0.69818600 0.86715000 1
O O11 1 0.83103600 0.30181400 0.13285000 1
O O12 1 0.69818600 0.52922100 0.83103600 1
O O13 1 0.30181400 0.47077900 0.16896400 1
O O14 1 0.69818600 0.86715000 0.16896400 1
O O15 1 0.30181400 0.13285000 0.83103600 1
O O16 1 0.52922100 0.83103600 0.69818600 1
O O17 1 0.47077900 0.16896400 0.30181400 1
O O18 1 0.13285000 0.83103600 0.30181400 1
O O19 1 0.86715000 0.16896400 0.69818600 1
|
# generated using pymatgen
data_ErMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39652601
_cell_length_b 7.39652601
_cell_length_c 7.39652601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMn4(CuO4)3
_chemical_formula_sum 'Er2 Mn8 Cu6 O24'
_cell_volume 404.65356004
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.33103550 0.50000000 0.19818550 1.0
O O17 1 0.16896450 0.00000000 0.30181450 1.0
O O18 1 0.16896450 0.00000000 0.69818550 1.0
O O19 1 0.33103550 0.50000000 0.80181450 1.0
O O20 1 0.50000000 0.19818550 0.33103550 1.0
O O21 1 0.00000000 0.30181450 0.16896450 1.0
O O22 1 0.00000000 0.69818550 0.16896450 1.0
O O23 1 0.50000000 0.80181450 0.33103550 1.0
O O24 1 0.19818550 0.33103550 0.50000000 1.0
O O25 1 0.30181450 0.16896450 0.00000000 1.0
O O26 1 0.80181450 0.33103550 0.50000000 1.0
O O27 1 0.69818550 0.16896450 0.00000000 1.0
O O28 1 0.83103550 0.00000000 0.69818550 1.0
O O29 1 0.66896450 0.50000000 0.80181450 1.0
O O30 1 0.66896450 0.50000000 0.19818550 1.0
O O31 1 0.83103550 0.00000000 0.30181450 1.0
O O32 1 0.00000000 0.69818550 0.83103550 1.0
O O33 1 0.50000000 0.80181450 0.66896450 1.0
O O34 1 0.50000000 0.19818550 0.66896450 1.0
O O35 1 0.00000000 0.30181450 0.83103550 1.0
O O36 1 0.69818550 0.83103550 0.00000000 1.0
O O37 1 0.80181450 0.66896450 0.50000000 1.0
O O38 1 0.30181450 0.83103550 0.00000000 1.0
O O39 1 0.19818550 0.66896450 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-8.881784197001252e-16,
5.230133695146077,
3.2027897100000002
],
[
1.138055074828412e-16,
1.9711692109774334e-16,
3.2027897100000002
],
[
4.529428646189582,
2.6150668475730385,
-3.202789710710009
],
[
1.5098095487298604,
2.6150668475730385,
1.0675965697633307
],
[
-1.509809548729861,
2.6150668475730385,
2.1351931402366695
],
[
1.5098095487298604,
2.6150668475730385,
4.270386279763331
],
[
-8.881784197001252e-16,
5.230133695146077,
0
],
[
2.3329365773636983,
0.8837095398003565,
0.5673229521254411
],
[
0.6866825200960217,
4.34642415534572,
1.5678701874012198
],
[
-1.7070993820814895,
4.346429385479414,
-0.12478922760656402
],
[
4.726718479541211,
0.8837043096666622,
2.259982367133225
],
[
-1.0878389171935476,
3.651600893945564,
3.7030675980656635
],
[
4.107458014653268,
1.5785328012005133,
-1.5678744585390028
],
[
2.9105685733740607,
3.651606124079258,
0.12478922741791533
],
[
0.10905052408566078,
1.5785275710668183,
2.010403912108746
],
[
1.4215702394638932,
0.6948232614001559,
4.395169102071903
],
[
1.5980488579958279,
4.535310433745921,
-2.259975962545241
],
[
2.6184627003621967,
2.767901814412597,
2.7025139568875445
],
[
0.4011563970975246,
2.4622318807334804,
-0.5673208173608846
]
] |
[
[
6.039238194919443,
0,
-2.1351931409466784
],
[
-3.0196190974597226,
5.230133695146077,
-2.135193139526661
],
[
0,
0,
6.4055794200000005
]
] |
[
68,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.84296
| 0
| 0.045819
| 204
| 204
|
[
"Cu",
"Er",
"Mn",
"O"
] |
mp-1112102
|
mp-1112102
|
K2CeAgBr6
|
# generated using pymatgen
data_K2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11884026
_cell_length_b 8.11884026
_cell_length_c 8.11884026
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CeAgBr6
_chemical_formula_sum 'K2 Ce1 Ag1 Br6'
_cell_volume 378.41382222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75155800 0.24844200 0.24844200 1
Br Br5 1 0.24844200 0.24844200 0.75155800 1
Br Br6 1 0.24844200 0.75155800 0.75155800 1
Br Br7 1 0.24844200 0.75155800 0.24844200 1
Br Br8 1 0.75155800 0.24844200 0.75155800 1
Br Br9 1 0.75155800 0.75155800 0.24844200 1
|
# generated using pymatgen
data_K2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48177401
_cell_length_b 11.48177401
_cell_length_c 11.48177401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CeAgBr6
_chemical_formula_sum 'K8 Ce4 Ag4 Br24'
_cell_volume 1513.65529144
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24844200 0.00000000 1.0
Br Br17 1 0.74844200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75155800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74844200 1.0
Br Br20 1 0.00000000 0.50000000 0.25155800 1.0
Br Br21 1 0.75155800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74844200 0.50000000 1.0
Br Br23 1 0.74844200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25155800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24844200 1.0
Br Br26 1 0.00000000 0.00000000 0.75155800 1.0
Br Br27 1 0.75155800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24844200 0.50000000 1.0
Br Br29 1 0.24844200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75155800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24844200 1.0
Br Br32 1 0.50000000 0.50000000 0.75155800 1.0
Br Br33 1 0.25155800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74844200 0.00000000 1.0
Br Br35 1 0.24844200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25155800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74844200 1.0
Br Br38 1 0.50000000 0.00000000 0.25155800 1.0
Br Br39 1 0.25155800 0.50000000 0.00000000 1.0
|
[
[
2.343707304809286,
1.657251328347094,
4.059420130000004
],
[
7.031121914427857,
4.9717539850412775,
12.17826039
],
[
4.687414609618571,
3.314502656694185,
8.11884026
],
[
0,
0,
0
],
[
3.5082579652521404,
4.982081975319537,
6.076481041874921
],
[
2.329101320885713,
1.6469233380688344,
8.118840259999999
],
[
5.866571253984998,
1.6469233380688344,
10.16119947812508
],
[
3.5082579652521404,
4.982081975319537,
10.16119947812508
],
[
5.866571253984998,
1.6469233380688344,
6.076481041874921
],
[
7.0457278983514255,
4.982081975319537,
8.118840260000002
]
] |
[
[
7.031121914427858,
0,
4.0594201299999995
],
[
2.343707304809284,
6.62900531338837,
4.05942013
],
[
0,
0,
8.118840259999999
]
] |
[
19,
19,
58,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.801376
| 0.2827
| 0.071925
| 225
| 225
|
[
"Ag",
"Br",
"Ce",
"K"
] |
mp-645159
|
mp-645159
|
FeBiO3
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48223400
_cell_length_b 5.72990500
_cell_length_c 7.86436800
_cell_angle_alpha 89.99999271
_cell_angle_beta 89.99989675
_cell_angle_gamma 90.00002045
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe4 Bi4 O12'
_cell_volume 247.04087545
_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 0.49998000 0.99998400 0.00001500 1
Fe Fe1 1 0.99999900 0.50001600 0.49999800 1
Fe Fe2 1 0.50001200 0.99999800 0.50000700 1
Fe Fe3 1 0.99998900 0.49998900 0.99999300 1
Bi Bi4 1 0.48925300 0.44711000 0.75000000 1
Bi Bi5 1 0.98925300 0.05289100 0.25000000 1
Bi Bi6 1 0.51074900 0.55288900 0.24999900 1
Bi Bi7 1 0.01074900 0.94711200 0.74999900 1
O O8 1 0.40268900 0.97044400 0.25000100 1
O O9 1 0.59731400 0.02955800 0.74999900 1
O O10 1 0.90269000 0.52955700 0.75000000 1
O O11 1 0.09731300 0.47044400 0.24999800 1
O O12 1 0.30514800 0.69918800 0.54730800 1
O O13 1 0.19485500 0.19918700 0.95269000 1
O O14 1 0.69485200 0.30081300 0.04730700 1
O O15 1 0.80515000 0.80081400 0.45269100 1
O O16 1 0.30514800 0.69918700 0.95269100 1
O O17 1 0.69485600 0.30081500 0.45269000 1
O O18 1 0.19485300 0.19918900 0.54730800 1
O O19 1 0.80514700 0.80081400 0.04730800 1
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48223400
_cell_length_b 5.72990500
_cell_length_c 7.86436800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe4 Bi4 O12'
_cell_volume 247.04087545
_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 0.00000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.98926350 0.94712350 0.75000000 1.0
Bi Bi5 1 0.48926350 0.55287650 0.25000000 1.0
Bi Bi6 1 0.01073650 0.05287650 0.25000000 1.0
Bi Bi7 1 0.51073650 0.44712350 0.75000000 1.0
O O8 1 0.90269950 0.47045750 0.25000000 1.0
O O9 1 0.09730050 0.52954250 0.75000000 1.0
O O10 1 0.40269950 0.02954250 0.75000000 1.0
O O11 1 0.59730050 0.97045750 0.25000000 1.0
O O12 1 0.80515850 0.19920150 0.54730400 1.0
O O13 1 0.69484150 0.69920150 0.95269600 1.0
O O14 1 0.19484150 0.80079850 0.04730400 1.0
O O15 1 0.30515850 0.30079850 0.45269600 1.0
O O16 1 0.80515850 0.19920150 0.95269600 1.0
O O17 1 0.19484150 0.80079850 0.45269600 1.0
O O18 1 0.69484150 0.69920150 0.54730400 1.0
O O19 1 0.30515850 0.30079850 0.04730400 1.0
|
[
[
2.7412286897608706,
5.729813321519588,
7.864254245284251
],
[
0.000006504825744346586,
2.865044178479794,
3.932199364213409
],
[
2.741053258301503,
5.72989354018959,
3.9321331599019085
],
[
0.00006132711052521225,
2.864889471044794,
0.00005468617188548212
],
[
2.8000354831861825,
2.5618978245498165,
1.966096719847367
],
[
0.058917676966242505,
0.30306040535497825,
5.89827606761281
],
[
2.6821895974529153,
3.168001445544772,
5.898288294733217
],
[
5.423307403681035,
5.42686178435961,
1.9661089469648594
],
[
3.274600657441217,
5.5605519278196,
5.898273329136513
],
[
2.2076189409700144,
0.16936453198998783,
1.966103821064006
],
[
0.5334772735457096,
3.0343113020847823,
1.966092575282989
],
[
4.948742324863478,
2.6955994278198063,
5.898300303654259
],
[
3.8093426892838096,
4.006280817139713,
3.560142833551613
],
[
4.413993701283761,
1.141322587234918,
0.3720710591118305
],
[
1.6728933558273777,
1.7236299127648762,
7.492331138359273
],
[
1.0682149326574262,
4.58858814266967,
4.304240726861658
],
[
3.8093426892817646,
4.006275087234713,
0.37206174060834246
],
[
1.672871426895468,
1.7236413725748765,
4.304250045374297
],
[
4.414004665755852,
1.141334047044918,
3.560144287706131
],
[
1.0682313793594271,
4.58858814266967,
7.492321819835297
]
] |
[
[
5.482233999991099,
0,
0.00000987927322693647
],
[
0.0000020451180434009935,
5.729904999999588,
-7.290416116357542e-7
],
[
0,
0,
7.864368
]
] |
[
26,
26,
26,
26,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.662806
| 1.5692
| 0.011606
| 62
| 62
|
[
"Fe",
"Bi",
"O"
] |
mp-12433
|
mp-12433
|
NaSnN
|
# generated using pymatgen
data_NaSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36694757
_cell_length_b 3.36694757
_cell_length_c 11.02375600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999147
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSnN
_chemical_formula_sum 'Na2 Sn2 N2'
_cell_volume 108.22633887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.24446900 1
Na Na1 1 0.66666700 0.33333300 0.74446900 1
Sn Sn2 1 0.00000000 0.00000000 0.50081800 1
Sn Sn3 1 0.00000000 0.00000000 0.00081800 1
N N4 1 0.33333300 0.66666700 0.59935300 1
N N5 1 0.66666700 0.33333300 0.09935300 1
|
# generated using pymatgen
data_NaSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36694757
_cell_length_b 3.36694757
_cell_length_c 11.02375600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSnN
_chemical_formula_sum 'Na2 Sn2 N2'
_cell_volume 108.22632983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24446900 1.0
Na Na1 1 0.66666667 0.33333333 0.74446900 1.0
Sn Sn2 1 0.00000000 0.00000000 0.50081800 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00081800 1.0
N N4 1 0.33333333 0.66666667 0.59935300 1.0
N N5 1 0.66666667 0.33333333 0.09935300 1.0
|
[
[
1.6834740020517929,
0.9719540011717874,
8.328789394436
],
[
5.026582849858218e-16,
1.9439080023435755,
2.816911394436
],
[
0,
0,
5.502860567592
],
[
0,
0,
11.014738567592001
],
[
1.6834740020517929,
0.9719540011717874,
4.416634770132002
],
[
5.026582849858218e-16,
1.9439080023435755,
9.928512770132
]
] |
[
[
3.366948004103586,
0,
9.537787441803549e-16
],
[
-1.6834740020517927,
2.9158620035153624,
2.0616607822487294e-16
],
[
0,
0,
11.023756
]
] |
[
11,
11,
50,
50,
7,
7
] |
[
1,
1,
1
] | -0.201618
| 0.9333
| 0.064249
| 186
| 186
|
[
"N",
"Na",
"Sn"
] |
mp-570164
|
mp-570164
|
YbTl3
|
# generated using pymatgen
data_YbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85953600
_cell_length_b 4.85953600
_cell_length_c 4.85953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTl3
_chemical_formula_sum 'Yb1 Tl3'
_cell_volume 114.75838066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85953600
_cell_length_b 4.85953600
_cell_length_c 4.85953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTl3
_chemical_formula_sum 'Yb1 Tl3'
_cell_volume 114.75838066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.4878038019353332e-16,
2.429768,
2.429768
],
[
2.429768,
0,
2.429768
],
[
2.429768,
2.429768,
2.9756076038706664e-16
]
] |
[
[
4.859536,
0,
2.9756076038706664e-16
],
[
-2.9756076038706664e-16,
4.859536,
2.9756076038706664e-16
],
[
0,
0,
4.859536
]
] |
[
70,
81,
81,
81
] |
[
1,
1,
1
] | -0.26198
| 0
| 0
| 221
| 221
|
[
"Tl",
"Yb"
] |
mp-1209299
|
mp-1209299
|
PrSiOs2C
|
# generated using pymatgen
data_PrSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90842902
_cell_length_b 5.90842902
_cell_length_c 7.21921800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.45653620
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiOs2C
_chemical_formula_sum 'Pr2 Si2 Os4 C2'
_cell_volume 160.45160763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54897000 0.45103000 0.25000000 1
Pr Pr1 1 0.45103000 0.54897000 0.75000000 1
Si Si2 1 0.27011400 0.72988600 0.25000000 1
Si Si3 1 0.72988600 0.27011400 0.75000000 1
Os Os4 1 0.83372800 0.16627200 0.06018000 1
Os Os5 1 0.16627200 0.83372800 0.93982000 1
Os Os6 1 0.16627200 0.83372800 0.56018000 1
Os Os7 1 0.83372800 0.16627200 0.43982000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99733200
_cell_length_b 11.12022800
_cell_length_c 7.21921800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSiOs2C
_chemical_formula_sum 'Pr4 Si4 Os8 C4'
_cell_volume 320.90321535
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.45103000 0.75000000 1.0
Pr Pr1 1 0.50000000 0.04897000 0.25000000 1.0
Pr Pr2 1 0.50000000 0.95103000 0.75000000 1.0
Pr Pr3 1 0.00000000 0.54897000 0.25000000 1.0
Si Si4 1 0.50000000 0.22988600 0.75000000 1.0
Si Si5 1 0.00000000 0.27011400 0.25000000 1.0
Si Si6 1 0.00000000 0.72988600 0.75000000 1.0
Si Si7 1 0.50000000 0.77011400 0.25000000 1.0
Os Os8 1 0.00000000 0.16627200 0.56018000 1.0
Os Os9 1 0.50000000 0.33372800 0.43982000 1.0
Os Os10 1 0.50000000 0.33372800 0.06018000 1.0
Os Os11 1 0.00000000 0.16627200 0.93982000 1.0
Os Os12 1 0.50000000 0.66627200 0.56018000 1.0
Os Os13 1 0.00000000 0.83372800 0.43982000 1.0
Os Os14 1 0.00000000 0.83372800 0.06018000 1.0
Os Os15 1 0.50000000 0.66627200 0.93982000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
9.595537078018258e-17,
5.015556435739167,
5.4144135
],
[
1.9986660001855228,
0.5445575652576257,
1.8048044999999997
],
[
1.9986660001855219,
2.556384734466297,
5.414413500000001
],
[
-1.9404892346900934e-16,
3.0037292665304953,
1.8048044999999997
],
[
2.1554027157142211e-16,
1.8489825503474777,
6.78476546076
],
[
1.9986660001855223,
3.7111314506493147,
0.43445253924000043
],
[
1.9986660001855223,
3.7111314506493147,
3.1751564607600002
],
[
2.1554027157142211e-16,
1.8489825503474777,
4.0440615392399994
],
[
0,
0,
0
],
[
0,
0,
3.609609
]
] |
[
[
3.9973320003710446,
0,
1.132351996745758e-15
],
[
-1.9986660001855223,
5.560114000996792,
3.6178693436661664e-16
],
[
0,
0,
7.219218
]
] |
[
59,
59,
14,
14,
76,
76,
76,
76,
6,
6
] |
[
1,
1,
1
] | -0.456394
| 0
| 0
| 63
| 63
|
[
"C",
"Os",
"Pr",
"Si"
] |
mp-1212776
|
mp-1212776
|
Fe3Pb4BrO8
|
# generated using pymatgen
data_Fe3Pb4BrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98509600
_cell_length_b 3.98509600
_cell_length_c 15.68319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Pb4BrO8
_chemical_formula_sum 'Fe3 Pb4 Br1 O8'
_cell_volume 249.06472851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25599200 1
Fe Fe1 1 0.00000000 0.00000000 0.74400800 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.11559500 1
Pb Pb4 1 0.50000000 0.50000000 0.88440500 1
Pb Pb5 1 0.50000000 0.50000000 0.37785600 1
Pb Pb6 1 0.50000000 0.50000000 0.62214400 1
Br Br7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.00000000 0.50000000 0.28881200 1
O O9 1 0.00000000 0.50000000 0.71118800 1
O O10 1 0.50000000 0.00000000 0.28881200 1
O O11 1 0.50000000 0.00000000 0.71118800 1
O O12 1 0.00000000 0.00000000 0.13527500 1
O O13 1 0.00000000 0.00000000 0.86472500 1
O O14 1 0.00000000 0.50000000 0.00000000 1
O O15 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Fe3Pb4BrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98509600
_cell_length_b 3.98509600
_cell_length_c 15.68319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Pb4BrO8
_chemical_formula_sum 'Fe3 Pb4 Br1 O8'
_cell_volume 249.06472851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25599200 1.0
Fe Fe1 1 0.00000000 0.00000000 0.74400800 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.11559500 1.0
Pb Pb4 1 0.50000000 0.50000000 0.88440500 1.0
Pb Pb5 1 0.50000000 0.50000000 0.37785600 1.0
Pb Pb6 1 0.50000000 0.50000000 0.62214400 1.0
Br Br7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.28881200 1.0
O O9 1 0.00000000 0.50000000 0.71118800 1.0
O O10 1 0.50000000 0.00000000 0.28881200 1.0
O O11 1 0.50000000 0.00000000 0.71118800 1.0
O O12 1 0.00000000 0.00000000 0.13527500 1.0
O O13 1 0.00000000 0.00000000 0.86472500 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
4.014773478408
],
[
0,
0,
11.668425521592
],
[
0,
0,
0
],
[
1.9925479999999998,
1.992548,
1.8128993884050002
],
[
1.9925479999999998,
1.992548,
13.870299611595
],
[
1.9925479999999998,
1.992548,
5.925990841344
],
[
1.9925479999999998,
1.992548,
9.757208158656
],
[
0,
0,
7.8415995
],
[
-1.2200837651737302e-16,
1.992548,
4.529496069588
],
[
-1.2200837651737302e-16,
1.992548,
11.153702930412
],
[
1.992548,
0,
4.529496069588
],
[
1.992548,
0,
11.153702930412
],
[
0,
0,
2.121544744725
],
[
0,
0,
13.561654255275
],
[
-1.2200837651737302e-16,
1.992548,
1.2200837651737302e-16
],
[
1.992548,
0,
1.2200837651737302e-16
]
] |
[
[
3.985096,
0,
2.4401675303474604e-16
],
[
-2.4401675303474604e-16,
3.985096,
2.4401675303474604e-16
],
[
0,
0,
15.683199
]
] |
[
26,
26,
26,
82,
82,
82,
82,
35,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.5121
| 1.2333
| 0.069118
| 123
| 123
|
[
"Br",
"Fe",
"O",
"Pb"
] |
mp-1221938
|
mp-1221938
|
Mn6GaGe
|
# generated using pymatgen
data_Mn6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16914621
_cell_length_b 5.16914621
_cell_length_c 4.17433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6GaGe
_chemical_formula_sum 'Mn6 Ga1 Ge1'
_cell_volume 96.59529402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67626100 0.83813100 0.00000000 1
Mn Mn1 1 0.16186900 0.83813100 0.00000000 1
Mn Mn2 1 0.16186900 0.32373900 0.00000000 1
Mn Mn3 1 0.31855600 0.15927800 0.50000000 1
Mn Mn4 1 0.84072200 0.15927800 0.50000000 1
Mn Mn5 1 0.84072200 0.68144400 0.50000000 1
Ga Ga6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Mn6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16914621
_cell_length_b 5.16914621
_cell_length_c 4.17433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6GaGe
_chemical_formula_sum 'Mn6 Ga1 Ge1'
_cell_volume 96.59529651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67626100 0.83813050 0.00000000 1.0
Mn Mn1 1 0.16186950 0.83813050 0.00000000 1.0
Mn Mn2 1 0.16186950 0.32373900 0.00000000 1.0
Mn Mn3 1 0.31855600 0.15927800 0.50000000 1.0
Mn Mn4 1 0.84072200 0.15927800 0.50000000 1.0
Mn Mn5 1 0.84072200 0.68144400 0.50000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
5.548567852848601e-16,
1.449253830655755,
0.0000026541322962233664
],
[
1.4364740494892034e-15,
3.7519871326634693,
1.32948649328272
],
[
1.4364740494892034e-15,
3.7519871326634693,
-1.3294809639715999
],
[
2.0871695000000012,
3.0505602580392863,
2.584573251416383
],
[
2.0871695,
0.713025775823078,
1.2349969392773514
],
[
2.0871695000000003,
0.713025775823078,
3.9341493391682123
],
[
2.087169500000001,
2.9844078731236285,
1.432412953959434e-7
],
[
5.713005283936136e-16,
1.4922039365618138,
2.5845731766206486
]
] |
[
[
4.174339,
0,
2.5560454474529813e-16
],
[
1.713901585180841e-15,
4.476611809685442,
-2.5845728901380567
],
[
0,
0,
5.16914621
]
] |
[
25,
25,
25,
25,
25,
25,
31,
32
] |
[
1,
1,
1
] | -0.011805
| 0
| 0.060822
| 187
| 187
|
[
"Ga",
"Ge",
"Mn"
] |
mp-1185174
|
mp-1185174
|
LaEuAu2
|
# generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34861085
_cell_length_b 5.34861085
_cell_length_c 5.34861085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuAu2
_chemical_formula_sum 'La1 Eu1 Au2'
_cell_volume 108.19520260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 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_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56407800
_cell_length_b 7.56407800
_cell_length_c 7.56407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuAu2
_chemical_formula_sum 'La4 Eu4 Au8'
_cell_volume 432.78081105
_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
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
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
],
[
3.088021914038053,
2.1835612358689693,
5.34861085
],
[
1.5440109570190266,
1.0917806179344847,
2.674305425
],
[
4.6320328710570795,
3.2753418538034538,
8.022916275
]
] |
[
[
4.6320328710570795,
0,
2.6743054250000005
],
[
1.5440109570190266,
4.367122471737939,
2.6743054250000005
],
[
0,
0,
5.34861085
]
] |
[
57,
63,
79,
79
] |
[
1,
1,
1
] | -0.789883
| 0
| 0.022303
| 225
| 225
|
[
"Au",
"Eu",
"La"
] |
mp-6126
|
mp-6126
|
LiCdBO3
|
# generated using pymatgen
data_LiCdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43390613
_cell_length_b 8.43390613
_cell_length_c 3.31594700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000102
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCdBO3
_chemical_formula_sum 'Li3 Cd3 B3 O9'
_cell_volume 204.26583500
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.29097500 0.00806900 0.50000000 1
Li Li1 1 0.71709400 0.70902500 0.50000000 1
Li Li2 1 0.99193100 0.28290600 0.50000000 1
Cd Cd3 1 0.63059900 0.99509200 0.00000000 1
Cd Cd4 1 0.00490800 0.63550700 0.00000000 1
Cd Cd5 1 0.36449300 0.36940100 0.00000000 1
B B6 1 0.00000000 0.00000000 0.00000000 1
B B7 1 0.66666700 0.33333300 0.50000000 1
B B8 1 0.33333300 0.66666700 0.50000000 1
O O9 1 0.18774300 0.06319100 0.00000000 1
O O10 1 0.93680900 0.12455300 0.00000000 1
O O11 1 0.87544700 0.81225700 0.00000000 1
O O12 1 0.24959500 0.47636700 0.50000000 1
O O13 1 0.22677200 0.75040500 0.50000000 1
O O14 1 0.52363300 0.77322800 0.50000000 1
O O15 1 0.58201400 0.43866100 0.50000000 1
O O16 1 0.85664700 0.41798600 0.50000000 1
O O17 1 0.56133900 0.14335300 0.50000000 1
|
# generated using pymatgen
data_LiCdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43390613
_cell_length_b 8.43390613
_cell_length_c 3.31594700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCdBO3
_chemical_formula_sum 'Li3 Cd3 B3 O9'
_cell_volume 204.26583707
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.29097500 0.00806900 0.50000000 1.0
Li Li1 1 0.71709400 0.70902500 0.50000000 1.0
Li Li2 1 0.99193100 0.28290600 0.50000000 1.0
Cd Cd3 1 0.63059900 0.99509200 0.00000000 1.0
Cd Cd4 1 0.00490800 0.63550700 0.00000000 1.0
Cd Cd5 1 0.36449300 0.36940100 0.00000000 1.0
B B6 1 0.00000000 0.00000000 0.00000000 1.0
B B7 1 0.66666667 0.33333333 0.50000000 1.0
B B8 1 0.33333333 0.66666667 0.50000000 1.0
O O9 1 0.18774300 0.06319100 0.00000000 1.0
O O10 1 0.93680900 0.12455200 0.00000000 1.0
O O11 1 0.87544800 0.81225700 0.00000000 1.0
O O12 1 0.24959500 0.47636700 0.50000000 1.0
O O13 1 0.22677200 0.75040500 0.50000000 1.0
O O14 1 0.52363300 0.77322800 0.50000000 1.0
O O15 1 0.58201400 0.43866100 0.50000000 1.0
O O16 1 0.85664700 0.41798600 0.50000000 1.0
O O17 1 0.56133900 0.14335300 0.50000000 1.0
|
[
[
1.657973500000002,
5.178702212051054,
3.057978427667708
],
[
1.6579735000000009,
2.066338885092226,
7.172851654415846
],
[
1.6579735,
0.05893578949831176,
2.4200292429444614
],
[
1.032984729318206e-15,
2.69809636590229,
1.5163531159105037
],
[
3.3159470000000026,
7.268128968081955,
1.1221566417047268
],
[
1.777117621161896e-15,
4.641728439298938,
-2.6385094975592023
],
[
0,
0,
0
],
[
1.6579735000000009,
2.4346589622138635,
4.216953108342672
],
[
1.6579735000000018,
4.869317924427729,
8.668534291984945e-8
],
[
2.271377384689858e-15,
5.932706354012839,
3.9581967135947003
],
[
1.7670590504721664e-16,
0.4615456034437688,
1.3169417995569046
],
[
3.482972352288452e-16,
0.9097322331618704,
7.3757334627357345
],
[
1.657973500000002,
5.480940775620284,
-1.2518488062552928
],
[
1.6579735000000022,
5.647639440104105,
1.1556054845677717
],
[
1.6579735000000013,
3.479373557558795,
0.0962435817435504
],
[
1.657973500000001,
3.052960082939772,
5.46225309506891
],
[
1.6579735000000004,
1.0470469986307318,
4.129767579021031
],
[
1.6579735000000013,
3.203969805071087,
3.0588386509380743
]
] |
[
[
3.315947,
0,
2.0304319398461343e-16
],
[
2.796377728588191e-15,
7.303976886641592,
-4.216952934971986
],
[
0,
0,
8.43390613
]
] |
[
3,
3,
3,
48,
48,
48,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.310187
| 2.1367
| 0
| 174
| 174
|
[
"B",
"Cd",
"Li",
"O"
] |
mp-1208854
|
mp-1208854
|
SmAs2Pd3
|
# generated using pymatgen
data_SmAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63217933
_cell_length_b 8.63217933
_cell_length_c 10.05219703
_cell_angle_alpha 72.53398249
_cell_angle_beta 72.53398249
_cell_angle_gamma 27.63349720
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAs2Pd3
_chemical_formula_sum 'Sm3 As6 Pd9'
_cell_volume 330.40168895
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.84556600 0.84556600 0.70051300 1
Sm Sm1 1 0.15443400 0.15443400 0.29948700 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.80085000 0.80085000 0.13126300 1
As As4 1 0.19915000 0.19915000 0.86873700 1
As As5 1 0.53933300 0.53933300 0.21323700 1
As As6 1 0.46066700 0.46066700 0.78676300 1
As As7 1 0.63611300 0.63611300 0.54584700 1
As As8 1 0.36388700 0.36388700 0.45415300 1
Pd Pd9 1 0.95743200 0.95743200 0.33148000 1
Pd Pd10 1 0.04256800 0.04256800 0.66852000 1
Pd Pd11 1 0.77894900 0.77894900 0.39034000 1
Pd Pd12 1 0.22105100 0.22105100 0.60966000 1
Pd Pd13 1 0.37800800 0.37800800 0.19877600 1
Pd Pd14 1 0.62199200 0.62199200 0.80122400 1
Pd Pd15 1 0.50000000 0.50000000 0.50000000 1
Pd Pd16 1 0.68004900 0.68004900 0.03323800 1
Pd Pd17 1 0.31995100 0.31995100 0.96676200 1
|
# generated using pymatgen
data_SmAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.76480600
_cell_length_b 4.12302800
_cell_length_c 10.05219703
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.00401119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAs2Pd3
_chemical_formula_sum 'Sm6 As12 Pd18'
_cell_volume 660.80337731
_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
Sm Sm0 1 0.15443400 0.00000000 0.70051300 1.0
Sm Sm1 1 0.34556600 0.50000000 0.29948700 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.65443400 0.50000000 0.70051300 1.0
Sm Sm4 1 0.84556600 0.00000000 0.29948700 1.0
Sm Sm5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.19915000 0.00000000 0.13126300 1.0
As As7 1 0.30085000 0.50000000 0.86873700 1.0
As As8 1 0.46066700 0.00000000 0.21323700 1.0
As As9 1 0.03933300 0.50000000 0.78676300 1.0
As As10 1 0.36388700 0.00000000 0.54584700 1.0
As As11 1 0.13611300 0.50000000 0.45415300 1.0
As As12 1 0.69915000 0.50000000 0.13126300 1.0
As As13 1 0.80085000 0.00000000 0.86873700 1.0
As As14 1 0.96066700 0.50000000 0.21323700 1.0
As As15 1 0.53933300 0.00000000 0.78676300 1.0
As As16 1 0.86388700 0.50000000 0.54584700 1.0
As As17 1 0.63611300 0.00000000 0.45415300 1.0
Pd Pd18 1 0.04256800 0.00000000 0.33148000 1.0
Pd Pd19 1 0.45743200 0.50000000 0.66852000 1.0
Pd Pd20 1 0.22105100 0.00000000 0.39034000 1.0
Pd Pd21 1 0.27894900 0.50000000 0.60966000 1.0
Pd Pd22 1 0.12199200 0.50000000 0.19877600 1.0
Pd Pd23 1 0.37800800 0.00000000 0.80122400 1.0
Pd Pd24 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd25 1 0.31995100 0.00000000 0.03323800 1.0
Pd Pd26 1 0.18004900 0.50000000 0.96676200 1.0
Pd Pd27 1 0.54256800 0.50000000 0.33148000 1.0
Pd Pd28 1 0.95743200 0.00000000 0.66852000 1.0
Pd Pd29 1 0.72105100 0.50000000 0.39034000 1.0
Pd Pd30 1 0.77894900 0.00000000 0.60966000 1.0
Pd Pd31 1 0.62199200 0.00000000 0.19877600 1.0
Pd Pd32 1 0.87800800 0.50000000 0.80122400 1.0
Pd Pd33 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd34 1 0.81995100 0.50000000 0.03323800 1.0
Pd Pd35 1 0.68004900 0.00000000 0.96676200 1.0
|
[
[
-9.432133050448708e-17,
2.462282609443779,
6.241459997098183
],
[
2.0615139991490268,
5.509675021142036,
1.2198739425907166
],
[
0,
0,
0
],
[
-1.0868526090832157e-15,
3.175230724262329,
0.287540769877977
],
[
2.0615139991490268,
4.796726906323484,
7.17379316981092
],
[
-4.2130383633564876e-16,
7.344835611618152,
-0.24354991636257917
],
[
2.0615139991490263,
0.627122018967663,
7.704883856051477
],
[
-8.228366702771305e-16,
5.8017834926419605,
3.601398797546337
],
[
2.0615139991490268,
2.170174137943854,
3.85993514214256
],
[
-5.01491690670019e-16,
0.6787005848375548,
3.1115265514476746
],
[
2.0615139991490268,
7.293257045748262,
4.349807388241223
],
[
-6.245826690801038e-16,
3.52441841239725,
2.778348834737481
],
[
2.0615139991490263,
4.447539218188565,
4.682985104951416
],
[
2.0615139991490263,
1.9450301105408494,
1.3660063766088166
],
[
-7.892520596331442e-16,
6.026927520044964,
6.0953275630800805
],
[
2.0615139991490268,
0,
5.026098515000001
],
[
-6.347508193448944e-16,
5.101271631727123,
-1.3237835483331148
],
[
2.0615139991490268,
2.8706859988586912,
8.785117488022014
]
] |
[
[
4.123027998298054,
0,
2.5246265204553154e-16
],
[
-2.0615139991490277,
7.971957630585815,
-2.5908630903111036
],
[
0,
0,
10.05219703
]
] |
[
62,
62,
62,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.814965
| 0
| 0
| 12
| 12
|
[
"As",
"Pd",
"Sm"
] |
mp-1101431
|
mp-1101431
|
RbLiMn3O4
|
# generated using pymatgen
data_RbLiMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23141412
_cell_length_b 6.23141412
_cell_length_c 8.41787895
_cell_angle_alpha 49.02477744
_cell_angle_beta 49.02477744
_cell_angle_gamma 33.55716937
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiMn3O4
_chemical_formula_sum 'Rb1 Li1 Mn3 O4'
_cell_volume 131.65464972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00883500 0.00883500 0.99605500 1
Li Li1 1 0.81854600 0.81854600 0.80967400 1
Mn Mn2 1 0.19981100 0.19981100 0.15678800 1
Mn Mn3 1 0.36778700 0.36778700 0.46790200 1
Mn Mn4 1 0.62119300 0.62119300 0.55686200 1
O O5 1 0.22852200 0.22852200 0.37597200 1
O O6 1 0.59843300 0.59843300 0.18319700 1
O O7 1 0.39165400 0.39165400 0.82253700 1
O O8 1 0.76521700 0.76521700 0.63101500 1
|
# generated using pymatgen
data_RbLiMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93225400
_cell_length_b 3.59769400
_cell_length_c 8.41787895
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.22696518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiMn3O4
_chemical_formula_sum 'Rb2 Li2 Mn6 O8'
_cell_volume 263.30929970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00883500 0.00000000 0.00394500 1.0
Rb Rb1 1 0.50883500 0.50000000 0.00394500 1.0
Li Li2 1 0.31854600 0.50000000 0.19032600 1.0
Li Li3 1 0.81854600 0.00000000 0.19032600 1.0
Mn Mn4 1 0.69981100 0.50000000 0.84321200 1.0
Mn Mn5 1 0.36778700 0.00000000 0.53209800 1.0
Mn Mn6 1 0.62119300 0.00000000 0.44313800 1.0
Mn Mn7 1 0.19981100 0.00000000 0.84321200 1.0
Mn Mn8 1 0.86778700 0.50000000 0.53209800 1.0
Mn Mn9 1 0.12119300 0.50000000 0.44313800 1.0
O O10 1 0.72852200 0.50000000 0.62402800 1.0
O O11 1 0.59843300 0.00000000 0.81680300 1.0
O O12 1 0.39165400 0.00000000 0.17746300 1.0
O O13 1 0.26521700 0.50000000 0.36898500 1.0
O O14 1 0.22852200 0.00000000 0.62402800 1.0
O O15 1 0.09843300 0.50000000 0.81680300 1.0
O O16 1 0.89165400 0.50000000 0.17746300 1.0
O O17 1 0.76521700 0.00000000 0.36898500 1.0
|
[
[
1.67887094839675,
5.881091102924442,
7.06266349887258
],
[
3.7506021639315583,
3.2988969153991525,
6.38989736137992
],
[
1.431210027993256,
2.645097160879322,
1.5124347690334665
],
[
2.6009976988120025,
4.749618726689603,
3.9167375714672756
],
[
2.480147696347688,
1.1970705950108098,
4.3290292178253065
],
[
1.0680392878730853,
0.9957142954355885,
2.7514273987392257
],
[
3.102157219047363,
3.6966423919025315,
2.2069826730604767
],
[
2.0109147279968904,
2.350319600185731,
5.929863550484428
],
[
4.043339580222929,
5.000222884538686,
5.391194929834635
]
] |
[
[
3.452436521572912,
0,
1.0119704481658673
],
[
1.671307365317638,
5.962932349420234,
0.6933191341713252
],
[
0,
0,
6.395148270836661
]
] |
[
37,
3,
25,
25,
25,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.871484
| 0.723
| 0.010198
| 8
| 8
|
[
"Li",
"Mn",
"O",
"Rb"
] |
mp-1221732
|
mp-1221732
|
MnB4Mo3
|
# generated using pymatgen
data_MnB4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06041900
_cell_length_b 4.48307100
_cell_length_c 6.23628217
_cell_angle_alpha 69.68287204
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB4Mo3
_chemical_formula_sum 'Mn1 B4 Mo3'
_cell_volume 80.23902248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72889600 0.06804100 1
B B1 1 0.50000000 0.11583900 0.72545200 1
B B2 1 0.50000000 0.11240200 0.21679600 1
B B3 1 0.00000000 0.86988200 0.27162300 1
B B4 1 0.00000000 0.87552200 0.79253700 1
Mo Mo5 1 0.50000000 0.70960500 0.57276000 1
Mo Mo6 1 0.00000000 0.29598800 0.93101200 1
Mo Mo7 1 0.00000000 0.29186600 0.42177900 1
|
# generated using pymatgen
data_MnB4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48307100
_cell_length_b 3.06041900
_cell_length_c 6.23628217
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.31712796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB4Mo3
_chemical_formula_sum 'Mn1 B4 Mo3'
_cell_volume 80.23902245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27110400 0.50000000 0.06804100 1.0
B B1 1 0.88416100 0.50000000 0.72545200 1.0
B B2 1 0.88759800 0.50000000 0.21679600 1.0
B B3 1 0.13011800 0.00000000 0.27162300 1.0
B B4 1 0.12447800 0.00000000 0.79253700 1.0
Mo Mo5 1 0.29039500 0.50000000 0.57276000 1.0
Mo Mo6 1 0.70401200 0.00000000 0.93101200 1.0
Mo Mo7 1 0.70813400 0.00000000 0.42177900 1.0
|
[
[
1.5302095,
1.1397639270033846,
0.002324011051891509
],
[
1.5302094999999998,
3.7171521388959197,
3.1478436511295818
],
[
1.5302094999999998,
3.7316018283771175,
-0.029628705966466773
],
[
3.060419,
0.5470365714036913,
1.4913767717055817
],
[
3.060419,
0.5233251228514786,
4.748722652258441
],
[
1.5302095,
1.2208663301985503,
3.1198658564520687
],
[
3.060419,
2.9597773613724137,
4.710192669358853
],
[
3.060419,
2.9771068987717433,
1.528055710549849
]
] |
[
[
3.060419,
0,
1.8739661661998717e-16
],
[
-2.574304040125399e-16,
4.204157544718575,
-1.55659401586505
],
[
0,
0,
6.23628217
]
] |
[
25,
5,
5,
5,
5,
42,
42,
42
] |
[
1,
1,
1
] | -0.453123
| 0
| 0.048552
| 6
| 6
|
[
"B",
"Mn",
"Mo"
] |
mp-570687
|
mp-570687
|
AgCl
|
# generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00304700
_cell_length_b 3.92687900
_cell_length_c 5.59941886
_cell_angle_alpha 84.37175114
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgCl
_chemical_formula_sum 'Ag2 Cl2'
_cell_volume 87.59563003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.25000000 0.18401900 0.78191900 1
Ag Ag1 1 0.75000000 0.81598100 0.21808100 1
Cl Cl2 1 0.75000000 0.70765800 0.73743600 1
Cl Cl3 1 0.25000000 0.29234200 0.26256400 1
|
# generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92687900
_cell_length_b 4.00304700
_cell_length_c 5.59941886
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.62824886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgCl
_chemical_formula_sum 'Ag2 Cl2'
_cell_volume 87.59562999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.18401900 0.75000000 0.21808100 1.0
Ag Ag1 1 0.81598100 0.25000000 0.78191900 1.0
Cl Cl2 1 0.70765800 0.25000000 0.26256400 1.0
Cl Cl3 1 0.29234200 0.75000000 0.73743600 1.0
|
[
[
0.7191367148147739,
1.00076175,
1.15025690693845
],
[
3.1888114580085434,
3.0022852500000003,
4.064038908869318
],
[
2.7654907880838033,
3.0022852500000003,
1.197670410350053
],
[
1.1424573847395143,
1.00076175,
4.016625405457714
]
] |
[
[
3.9079481728233176,
0,
-0.38512304419223303
],
[
-2.451159347693207e-16,
4.003047,
2.451159347693207e-16
],
[
0,
0,
5.59941886
]
] |
[
47,
47,
17,
17
] |
[
1,
1,
1
] | -0.722603
| 0.9324
| 0.011275
| 11
| 11
|
[
"Ag",
"Cl"
] |
mp-1518253
|
mp-1518253
|
SrEuHfSnO6
|
# generated using pymatgen
data_SrEuHfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82857935
_cell_length_b 5.82857935
_cell_length_c 5.82857935
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuHfSnO6
_chemical_formula_sum 'Sr1 Eu1 Hf1 Sn1 O6'
_cell_volume 140.01454104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.00000000 0.00000000 -0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74969529 0.25030471 0.25030471 1
O O5 1 0.25030471 0.74969529 0.74969529 1
O O6 1 0.74969529 0.25030471 0.74969529 1
O O7 1 0.25030471 0.74969529 0.25030471 1
O O8 1 0.74969529 0.74969529 0.25030471 1
O O9 1 0.25030471 0.25030471 0.74969529 1
|
# generated using pymatgen
data_SrEuHfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24285597
_cell_length_b 8.24285597
_cell_length_c 8.24285597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuHfSnO6
_chemical_formula_sum 'Sr4 Eu4 Hf4 Sn4 O24'
_cell_volume 560.05816539
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25030471 1.0
O O17 1 0.00000000 0.00000000 0.74969529 1.0
O O18 1 0.00000000 0.75030471 0.50000000 1.0
O O19 1 0.00000000 0.24969529 0.50000000 1.0
O O20 1 0.74969529 0.00000000 0.00000000 1.0
O O21 1 0.75030471 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75030471 1.0
O O23 1 0.00000000 0.50000000 0.24969529 1.0
O O24 1 0.00000000 0.25030471 0.00000000 1.0
O O25 1 0.00000000 0.74969529 0.00000000 1.0
O O26 1 0.74969529 0.50000000 0.50000000 1.0
O O27 1 0.75030471 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75030471 1.0
O O29 1 0.50000000 0.00000000 0.24969529 1.0
O O30 1 0.50000000 0.75030471 0.00000000 1.0
O O31 1 0.50000000 0.24969529 0.00000000 1.0
O O32 1 0.24969529 0.00000000 0.50000000 1.0
O O33 1 0.25030471 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25030471 1.0
O O35 1 0.50000000 0.50000000 0.74969529 1.0
O O36 1 0.50000000 0.25030471 0.50000000 1.0
O O37 1 0.50000000 0.74969529 0.50000000 1.0
O O38 1 0.24969529 0.50000000 0.00000000 1.0
O O39 1 0.25030471 0.50000000 0.50000000 1.0
|
[
[
1.6825659283577965,
1.1897537777352358,
2.9142896749999996
],
[
5.047697785073391,
3.569261333205711,
8.742869025000001
],
[
0,
0,
0
],
[
3.3651318567155935,
2.379507555470474,
5.82857935
],
[
2.5248742818647543,
3.5678112137112556,
4.373210538913738
],
[
4.205389431566433,
1.1912038972296912,
7.283948161086261
],
[
4.205389431566433,
1.1912038972296912,
4.373210538913739
],
[
2.5248742818647543,
3.5678112137112556,
7.283948161086261
],
[
5.045647006417271,
3.567811213711255,
5.82857935
],
[
1.6846167070139162,
1.1912038972296917,
5.82857935
]
] |
[
[
5.0476977850733915,
0,
2.914289675000001
],
[
1.6825659283577958,
4.759015110940948,
2.9142896750000005
],
[
0,
0,
5.828579349999999
]
] |
[
38,
63,
72,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.172475
| 0.3763
| 0.036765
| 216
| 216
|
[
"Eu",
"Hf",
"O",
"Sn",
"Sr"
] |
mp-3255
|
mp-3255
|
SrCu2O3
|
# generated using pymatgen
data_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56335100
_cell_length_b 3.97483400
_cell_length_c 11.57233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2O3
_chemical_formula_sum 'Sr2 Cu4 O6'
_cell_volume 163.90737098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48314200 0.50000000 0.50000000 1
Sr Sr1 1 0.51685800 0.00000000 0.00000000 1
Cu Cu2 1 0.01244000 0.50000000 0.83498700 1
Cu Cu3 1 0.98756000 0.00000000 0.66501300 1
Cu Cu4 1 0.01244000 0.50000000 0.16501300 1
Cu Cu5 1 0.98756000 0.00000000 0.33498700 1
O O6 1 0.96766800 0.00000000 0.50000000 1
O O7 1 0.03233200 0.50000000 0.00000000 1
O O8 1 0.99109700 0.50000000 0.32977400 1
O O9 1 0.99109700 0.50000000 0.67022600 1
O O10 1 0.00890300 0.00000000 0.82977400 1
O O11 1 0.00890300 0.00000000 0.17022600 1
|
# generated using pymatgen
data_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56335100
_cell_length_b 3.97483400
_cell_length_c 11.57233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2O3
_chemical_formula_sum 'Sr2 Cu4 O6'
_cell_volume 163.90737098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48314200 0.50000000 0.50000000 1.0
Sr Sr1 1 0.51685800 0.00000000 0.00000000 1.0
Cu Cu2 1 0.01244000 0.50000000 0.83498700 1.0
Cu Cu3 1 0.98756000 0.00000000 0.66501300 1.0
Cu Cu4 1 0.01244000 0.50000000 0.16501300 1.0
Cu Cu5 1 0.98756000 0.00000000 0.33498700 1.0
O O6 1 0.96766800 0.00000000 0.50000000 1.0
O O7 1 0.03233200 0.50000000 0.00000000 1.0
O O8 1 0.99109700 0.50000000 0.32977400 1.0
O O9 1 0.99109700 0.50000000 0.67022600 1.0
O O10 1 0.00890300 0.00000000 0.82977400 1.0
O O11 1 0.00890300 0.00000000 0.17022600 1.0
|
[
[
1.7216045288419999,
1.987417,
5.786166
],
[
1.841746471158,
0,
1.127744460372289e-16
],
[
0.04432808643999987,
1.987417,
9.662746779684
],
[
3.5190229135599997,
0,
7.695751220316
],
[
0.04432808643999987,
1.987417,
1.909585220316
],
[
3.5190229135599997,
0,
3.8765807796839997
],
[
3.448140735468,
0,
5.786166
],
[
0.11521026453199987,
1.987417,
1.2874878746545346e-16
],
[
3.531626486047,
1.987417,
3.8162542129680004
],
[
3.531626486047,
1.987417,
7.756077787032
],
[
0.031724513952999994,
0,
9.602420212968
],
[
0.031724513952999994,
0,
1.9699117870319998
]
] |
[
[
3.563351,
0,
2.18192319819426e-16
],
[
-2.4338838676210354e-16,
3.974834,
2.4338838676210354e-16
],
[
0,
0,
11.572332
]
] |
[
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.683011
| 0
| 0.016463
| 59
| 59
|
[
"Sr",
"Cu",
"O"
] |
mp-1174068
|
mp-1174068
|
Li3Mn2O5
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86796856
_cell_length_b 5.81075438
_cell_length_c 11.23603154
_cell_angle_alpha 82.80991367
_cell_angle_beta 97.33153752
_cell_angle_gamma 89.99994298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 184.23357106
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60010800 0.70007700 0.20004000 1
Li Li1 1 0.60004500 0.19991600 0.19995400 1
Li Li2 1 0.18282000 0.91300600 0.36578800 1
Li Li3 1 0.01723400 0.48698300 0.03424600 1
Li Li4 1 0.41196000 0.29551600 0.82382700 1
Li Li5 1 0.78810900 0.10465900 0.57609300 1
Mn Mn6 1 0.18996200 0.40515800 0.37989100 1
Mn Mn7 1 0.79539200 0.60830200 0.59100600 1
Mn Mn8 1 0.01001000 0.99466400 0.02010000 1
Mn Mn9 1 0.40449200 0.79177800 0.80895400 1
O O10 1 0.28697700 0.38074000 0.57409100 1
O O11 1 0.91297800 0.01930500 0.82596700 1
O O12 1 0.50545400 0.76716000 0.01098800 1
O O13 1 0.69452500 0.63274500 0.38901500 1
O O14 1 0.69669200 0.17772200 0.39336300 1
O O15 1 0.50327100 0.22218400 0.00661000 1
O O16 1 0.90009200 0.56388600 0.80013300 1
O O17 1 0.29982100 0.83622100 0.59989500 1
O O18 1 0.09174200 0.95550700 0.18351200 1
O O19 1 0.10831500 0.44447000 0.21652600 1
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.28833940
_cell_length_b 2.86796856
_cell_length_c 5.81075438
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.24967891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li12 Mn8 O20'
_cell_volume 368.46714171
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.58286800 0.00000000 0.28690500 1.0
Li Li3 1 0.41713200 0.00000000 0.71309500 1.0
Li Li4 1 0.81188750 0.00000000 0.90439500 1.0
Li Li5 1 0.68811250 0.50000000 0.09560500 1.0
Li Li6 1 0.00000000 0.00000000 0.50000000 1.0
Li Li7 1 0.00000000 0.00000000 0.00000000 1.0
Li Li8 1 0.08286800 0.50000000 0.28690500 1.0
Li Li9 1 0.91713200 0.50000000 0.71309500 1.0
Li Li10 1 0.31188750 0.50000000 0.90439500 1.0
Li Li11 1 0.18811250 0.00000000 0.09560500 1.0
Mn Mn12 1 0.58991950 0.00000000 0.79475300 1.0
Mn Mn13 1 0.69547700 0.50000000 0.59160900 1.0
Mn Mn14 1 0.41008050 0.00000000 0.20524700 1.0
Mn Mn15 1 0.80452300 0.00000000 0.40839100 1.0
Mn Mn16 1 0.08991950 0.50000000 0.79475300 1.0
Mn Mn17 1 0.19547700 0.00000000 0.59160900 1.0
Mn Mn18 1 0.91008050 0.50000000 0.20524700 1.0
Mn Mn19 1 0.30452300 0.50000000 0.40839100 1.0
O O20 1 0.68701950 0.00000000 0.81917100 1.0
O O21 1 0.81298050 0.50000000 0.18082900 1.0
O O22 1 0.40546800 0.50000000 0.43275100 1.0
O O23 1 0.59453200 0.50000000 0.56724900 1.0
O O24 1 0.59665550 0.50000000 0.02218900 1.0
O O25 1 0.40334450 0.50000000 0.97781100 1.0
O O26 1 0.80004050 0.50000000 0.63602500 1.0
O O27 1 0.69995950 0.00000000 0.36397500 1.0
O O28 1 0.49173000 0.00000000 0.24440400 1.0
O O29 1 0.50827000 0.00000000 0.75559600 1.0
O O30 1 0.18701950 0.50000000 0.81917100 1.0
O O31 1 0.31298050 0.00000000 0.18082900 1.0
O O32 1 0.90546800 0.00000000 0.43275100 1.0
O O33 1 0.09453200 0.00000000 0.56724900 1.0
O O34 1 0.09665550 0.00000000 0.02218900 1.0
O O35 1 0.90334450 0.00000000 0.97781100 1.0
O O36 1 0.30004050 0.00000000 0.63602500 1.0
O O37 1 0.19995950 0.50000000 0.36397500 1.0
O O38 1 0.99173000 0.50000000 0.24440400 1.0
O O39 1 0.00827000 0.50000000 0.75559600 1.0
|
[
[
1.6784444567924468,
1.7288465135514137,
1.8099251100655578
],
[
1.6315702660356886,
4.611925173955545,
1.4452090493074115
],
[
0.5123130370413843,
0.5014596199687636,
3.979773347512369
],
[
0.00037890296096738,
2.9571845168346726,
0.0054549436061035956
],
[
1.1056295908231355,
4.060857977723463,
8.59345166030162
],
[
2.1576369106053788,
5.161015214870604,
5.533407962589138
],
[
0.4845855082307712,
3.4288484638188796,
3.766338711350437
],
[
2.2264751716273343,
2.2578652576329974,
6.0644690209809315
],
[
0.028201738624278442,
0.030758311287597696,
0.21827069642655142
],
[
1.1310098529269834,
1.2002543277598,
8.78997076133767
],
[
0.7587441407669435,
3.5696011709066933,
5.895049308107898
],
[
2.5052270111964607,
5.653021380845428,
8.233174099202463
],
[
1.4162063841644337,
1.3421598950907774,
-0.23093290998217242
],
[
1.9411143479973476,
2.1169684430147884,
3.8496782903323683
],
[
1.9047338085845031,
4.7398580751393835,
3.5668042330648184
],
[
1.3589597951614274,
4.483565714481738,
-0.6756722540836559
],
[
2.519362195608212,
2.5138924604347155,
8.343705247868453
],
[
0.8382362917541787,
0.944071488825255,
6.511503947543713
],
[
0.2568768357590138,
0.25647105399533565,
1.9960014991344746
],
[
0.25581682570604664,
3.202242254422691,
1.9892626428178009
]
] |
[
[
2.844511494995152,
0,
-0.36605739439180646
],
[
-0.09358739884231934,
5.764301215816771,
-0.7272821713753207
],
[
0,
0,
11.236069313553406
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.120842
| 1.218
| 0.051174
| 12
| 12
|
[
"Li",
"Mn",
"O"
] |
mp-1205837
|
mp-1205837
|
Ba2HoMoO6
|
# generated using pymatgen
data_Ba2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00196620
_cell_length_b 6.00196620
_cell_length_c 6.00196620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoMoO6
_chemical_formula_sum 'Ba2 Ho1 Mo1 O6'
_cell_volume 152.88526774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76336200 0.23663800 0.23663800 1
O O5 1 0.23663800 0.76336200 0.76336200 1
O O6 1 0.23663800 0.76336200 0.23663800 1
O O7 1 0.76336200 0.23663800 0.76336200 1
O O8 1 0.23663800 0.23663800 0.76336200 1
O O9 1 0.76336200 0.76336200 0.23663800 1
|
# generated using pymatgen
data_Ba2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48806200
_cell_length_b 8.48806200
_cell_length_c 8.48806200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoMoO6
_chemical_formula_sum 'Ba8 Ho4 Mo4 O24'
_cell_volume 611.54107116
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ho Ho8 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho9 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho10 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho11 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
O O16 1 0.00000000 0.23663800 0.00000000 1.0
O O17 1 0.00000000 0.76336200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73663800 1.0
O O19 1 0.00000000 0.50000000 0.26336200 1.0
O O20 1 0.73663800 0.50000000 0.00000000 1.0
O O21 1 0.76336200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73663800 0.50000000 1.0
O O23 1 0.00000000 0.26336200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23663800 1.0
O O25 1 0.00000000 0.00000000 0.76336200 1.0
O O26 1 0.73663800 0.00000000 0.50000000 1.0
O O27 1 0.76336200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23663800 0.50000000 1.0
O O29 1 0.50000000 0.76336200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23663800 1.0
O O31 1 0.50000000 0.50000000 0.76336200 1.0
O O32 1 0.23663800 0.50000000 0.50000000 1.0
O O33 1 0.26336200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73663800 0.00000000 1.0
O O35 1 0.50000000 0.26336200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73663800 1.0
O O37 1 0.50000000 0.00000000 0.26336200 1.0
O O38 1 0.23663800 0.00000000 0.00000000 1.0
O O39 1 0.26336200 0.50000000 0.00000000 1.0
|
[
[
5.197855201855553,
3.6754386608578313,
9.0029493
],
[
1.7326184006185181,
1.2251462202859449,
3.0009831000000013
],
[
3.4652368012370354,
2.4502924405718876,
6.0019662
],
[
0,
0,
0
],
[
2.552625106789647,
3.740920276039675,
4.4212763776356
],
[
4.377848495684424,
1.1596646051041013,
7.5826560223644
],
[
2.552625106789647,
3.740920276039675,
7.5826560223644
],
[
4.3778484956844235,
1.1596646051041013,
4.421276377635599
],
[
1.6400134123422587,
1.1596646051041013,
6.0019662
],
[
5.290460190131811,
3.740920276039675,
6.001966199999999
]
] |
[
[
5.197855201855553,
0,
3.000983099999999
],
[
1.7326184006185175,
4.900584881143775,
3.0009831000000005
],
[
0,
0,
6.0019662
]
] |
[
56,
56,
67,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.047573
| 0
| 0
| 225
| 225
|
[
"Ba",
"Ho",
"Mo",
"O"
] |
mp-608555
|
mp-608555
|
Cs2SnCl6
|
# generated using pymatgen
data_Cs2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54192315
_cell_length_b 7.54192315
_cell_length_c 7.54192315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SnCl6
_chemical_formula_sum 'Cs2 Sn1 Cl6'
_cell_volume 303.34113668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.73292200 0.73292200 0.26707800 1
Cl Cl4 1 0.26707800 0.73292200 0.73292200 1
Cl Cl5 1 0.73292200 0.26707800 0.73292200 1
Cl Cl6 1 0.26707800 0.26707800 0.73292200 1
Cl Cl7 1 0.73292200 0.26707800 0.26707800 1
Cl Cl8 1 0.26707800 0.73292200 0.26707800 1
|
# generated using pymatgen
data_Cs2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66589001
_cell_length_b 10.66589001
_cell_length_c 10.66589001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SnCl6
_chemical_formula_sum 'Cs8 Sn4 Cl24'
_cell_volume 1213.36454845
_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
Sn Sn8 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl12 1 0.73292200 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.73292200 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.23292200 1.0
Cl Cl15 1 0.76707800 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.26707800 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.76707800 1.0
Cl Cl18 1 0.73292200 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.23292200 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.73292200 1.0
Cl Cl21 1 0.76707800 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.76707800 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.26707800 1.0
Cl Cl24 1 0.23292200 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.73292200 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.73292200 1.0
Cl Cl27 1 0.26707800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26707800 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.26707800 1.0
Cl Cl30 1 0.23292200 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.23292200 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.23292200 1.0
Cl Cl33 1 0.26707800 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.76707800 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.76707800 1.0
|
[
[
2.1771656804299826,
1.5394886163986683,
3.7709615749999994
],
[
6.531497041289953,
4.618465849195999,
11.312884724999996
],
[
4.354331360859968,
3.0789772327973326,
7.541923149999997
],
[
6.38277049932842,
4.513300302832573,
7.541923149999999
],
[
5.3685509300941945,
1.644654162762093,
9.298602973944298
],
[
5.3685509300941945,
1.644654162762093,
5.7852433260557
],
[
2.3258922223915177,
1.644654162762093,
7.541923149999999
],
[
3.3401117916257412,
4.513300302832573,
5.785243326055698
],
[
3.3401117916257412,
4.513300302832573,
9.298602973944297
]
] |
[
[
6.531497041289955,
0,
3.770961574999999
],
[
2.1771656804299835,
6.157954465594665,
3.7709615749999985
],
[
0,
0,
7.541923149999999
]
] |
[
55,
55,
50,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.92235
| 2.7082
| 0
| 225
| 225
|
[
"Cs",
"Sn",
"Cl"
] |
mp-989588
|
mp-989588
|
LaOsN3
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57031831
_cell_length_b 5.57031831
_cell_length_c 5.57031855
_cell_angle_alpha 60.29869774
_cell_angle_beta 60.29869774
_cell_angle_gamma 60.29869398
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La2 Os2 N6'
_cell_volume 123.04124639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.70607200 0.79392800 0.25000000 1
N N5 1 0.79392800 0.25000000 0.70607200 1
N N6 1 0.29392800 0.20607200 0.75000000 1
N N7 1 0.25000000 0.70607200 0.79392800 1
N N8 1 0.75000000 0.29392800 0.20607200 1
N N9 1 0.20607200 0.75000000 0.29392800 1
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59544822
_cell_length_b 5.59544822
_cell_length_c 13.61355567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La6 Os6 N18'
_cell_volume 369.12372938
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.91666667 1.0
La La1 1 0.33333333 0.66666667 0.41666667 1.0
La La2 1 0.00000000 0.00000000 0.25000000 1.0
La La3 1 0.00000000 0.00000000 0.75000000 1.0
La La4 1 0.66666667 0.33333333 0.58333333 1.0
La La5 1 0.66666667 0.33333333 0.08333333 1.0
Os Os6 1 0.00000000 0.00000000 0.00000000 1.0
Os Os7 1 0.33333333 0.66666667 0.16666667 1.0
Os Os8 1 0.66666667 0.33333333 0.33333333 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.33333333 0.66666667 0.66666667 1.0
Os Os11 1 0.66666667 0.33333333 0.83333333 1.0
N N12 1 0.45607200 0.00000000 0.25000000 1.0
N N13 1 0.54392800 0.54392800 0.25000000 1.0
N N14 1 0.21059467 0.33333333 0.08333333 1.0
N N15 1 0.00000000 0.45607200 0.25000000 1.0
N N16 1 0.66666667 0.87726133 0.08333333 1.0
N N17 1 0.12273867 0.78940533 0.08333333 1.0
N N18 1 0.12273867 0.33333333 0.58333333 1.0
N N19 1 0.21059467 0.87726133 0.58333333 1.0
N N20 1 0.87726133 0.66666667 0.41666667 1.0
N N21 1 0.66666667 0.78940533 0.58333333 1.0
N N22 1 0.33333333 0.21059467 0.41666667 1.0
N N23 1 0.78940533 0.12273867 0.41666667 1.0
N N24 1 0.78940533 0.66666667 0.91666667 1.0
N N25 1 0.87726133 0.21059467 0.91666667 1.0
N N26 1 0.54392800 0.00000000 0.75000000 1.0
N N27 1 0.33333333 0.12273867 0.91666667 1.0
N N28 1 0.00000000 0.54392800 0.75000000 1.0
N N29 1 0.45607200 0.45607200 0.75000000 1.0
|
[
[
4.831176969145489,
3.4239072263390256,
8.317697611600424
],
[
1.6103923230484962,
1.1413024087796748,
2.7725658705334757
],
[
0,
0,
0
],
[
3.220784646096993,
2.2826048175593505,
5.54513174106695
],
[
1.4682670872532264,
1.34184293763117,
5.557725145533475
],
[
3.9592179630691096,
0.9407618799281816,
4.2760049863419605
],
[
4.973302204940759,
3.2233666974875317,
5.532538336600425
],
[
2.624476564920146,
3.4239072263390256,
4.029099220791939
],
[
3.8170927272738395,
1.1413024087796757,
7.061164261341961
],
[
2.4823513291248758,
3.62444775519052,
6.814258495791939
]
] |
[
[
4.8384913001134535,
0,
2.75997246606695
],
[
1.6030779920805318,
4.565209635118701,
2.75997246606695
],
[
0,
0,
5.57031855
]
] |
[
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.576628
| 0
| 0.036805
| 167
| 167
|
[
"La",
"N",
"Os"
] |
mp-1206446
|
mp-1206446
|
Rb3ErF6
|
# generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94467607
_cell_length_b 6.94467607
_cell_length_c 6.94467607
_cell_angle_alpha 93.12790088
_cell_angle_beta 118.21083860
_cell_angle_gamma 118.21083860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ErF6
_chemical_formula_sum 'Rb3 Er1 F6'
_cell_volume 242.84556873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.75000000 0.25000000 1
Rb Rb1 1 0.50000000 0.25000000 0.75000000 1
Rb Rb2 1 0.00000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.69888600 0.00000000 0.69888600 1
F F5 1 0.30111400 0.00000000 0.30111400 1
F F6 1 0.69888600 0.69888600 0.00000000 1
F F7 1 0.30111400 0.30111400 0.00000000 1
F F8 1 0.00000000 0.22842800 0.22842800 1
F F9 1 0.00000000 0.77157200 0.77157200 1
|
# generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13162800
_cell_length_b 7.13162800
_cell_length_c 9.54954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ErF6
_chemical_formula_sum 'Rb6 Er2 F12'
_cell_volume 485.69113746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.69888600 0.00000000 0.00000000 1.0
F F9 1 0.30111400 0.00000000 0.00000000 1.0
F F10 1 0.00000000 0.69888600 0.00000000 1.0
F F11 1 0.00000000 0.30111400 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22842800 1.0
F F13 1 0.00000000 0.00000000 0.77157200 1.0
F F14 1 0.19888600 0.50000000 0.50000000 1.0
F F15 1 0.80111400 0.50000000 0.50000000 1.0
F F16 1 0.50000000 0.19888600 0.50000000 1.0
F F17 1 0.50000000 0.80111400 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.72842800 1.0
F F19 1 0.50000000 0.50000000 0.27157200 1.0
|
[
[
0.1133701117032132,
4.285544906361504,
-0.18946831989405652
],
[
2.0777053989784866,
1.428514968787168,
3.4723380350879927
],
[
4.155410797956974,
2.8570299375743358,
1.7598633661464191e-10
],
[
0,
0,
0
],
[
1.5313119993582915,
3.9934764499031545,
4.385490873915009
],
[
0.6597635113234096,
1.720583425245517,
5.842054911278927
],
[
4.277004862523625,
1.4050060899905003e-17,
2.559185196330979
],
[
1.8427412227086228,
9.549039979574836e-17,
1.102621158827057
],
[
3.0884938726851328,
4.408808605988211,
1.783070988669696
],
[
5.2223277232288146,
1.3052512691604605,
-1.7830709883177234
]
] |
[
[
6.119746085232247,
0,
-3.282869714841964
],
[
-3.9286705745505466,
5.7140598751486715,
-0.3789366399640994
],
[
0,
0,
6.94467607
]
] |
[
37,
37,
37,
68,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.513993
| 5.237
| 0.038734
| 139
| 139
|
[
"Er",
"F",
"Rb"
] |
mp-567317
|
mp-567317
|
Nd(AlGa)2
|
# generated using pymatgen
data_Nd(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35175537
_cell_length_b 6.35175537
_cell_length_c 6.35175537
_cell_angle_alpha 141.14206427
_cell_angle_beta 141.14206427
_cell_angle_gamma 56.12327242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(AlGa)2
_chemical_formula_sum 'Nd1 Al2 Ga2'
_cell_volume 100.08548830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.61177400 0.61177400 0.00000000 1
Ga Ga4 1 0.38822600 0.38822600 0.00000000 1
|
# generated using pymatgen
data_Nd(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22567000
_cell_length_b 4.22567000
_cell_length_c 11.21011201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(AlGa)2
_chemical_formula_sum 'Nd2 Al4 Ga4'
_cell_volume 200.17097695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.75000000 1.0
Al Al3 1 0.00000000 0.50000000 0.75000000 1.0
Al Al4 1 0.00000000 0.50000000 0.25000000 1.0
Al Al5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.88822600 1.0
Ga Ga7 1 0.00000000 0.00000000 0.61177400 1.0
Ga Ga8 1 0.00000000 0.00000000 0.38822600 1.0
Ga Ga9 1 0.50000000 0.50000000 0.11177400 1.0
|
[
[
0,
0,
0
],
[
2.8648293390270467,
0.9885188181106692,
1.7702594010209063
],
[
0.624412933161668,
2.9655564543320083,
1.7702594008148522
],
[
2.1346277018259787,
2.4190004457233463,
-0.2999192307993497
],
[
1.354614570362736,
1.5350748267193308,
3.8404380326351095
]
] |
[
[
3.985037541959736,
0,
-1.4056182838760656
],
[
-0.4957952697710212,
3.9540752724426778,
-1.4056182842881748
],
[
0,
0,
6.351755369999999
]
] |
[
60,
13,
13,
31,
31
] |
[
1,
1,
1
] | -0.447876
| 0
| 0
| 139
| 139
|
[
"Al",
"Ga",
"Nd"
] |
mp-1753
|
mp-1753
|
ThAs
|
# generated using pymatgen
data_ThAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25325153
_cell_length_b 4.25325153
_cell_length_c 4.25325153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAs
_chemical_formula_sum 'Th1 As1'
_cell_volume 54.40617615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ThAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01500600
_cell_length_b 6.01500600
_cell_length_c 6.01500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAs
_chemical_formula_sum 'Th4 As4'
_cell_volume 217.62470439
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.455615915776687,
1.7363826660353108,
4.25325153
],
[
0,
0,
0
]
] |
[
[
3.6834238736650318,
0,
2.1266257649999996
],
[
1.2278079578883432,
3.47276533207062,
2.1266257649999996
],
[
0,
0,
4.25325153
]
] |
[
90,
33
] |
[
1,
1,
1
] | -1.395809
| 0
| 0
| 225
| 225
|
[
"Th",
"As"
] |
mp-755636
|
mp-755636
|
NaFe2(SiO3)4
|
# generated using pymatgen
data_NaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59313852
_cell_length_b 6.59344707
_cell_length_c 5.35926111
_cell_angle_alpha 76.65778069
_cell_angle_beta 103.34164617
_cell_angle_gamma 95.75192479
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFe2(SiO3)4
_chemical_formula_sum 'Na1 Fe2 Si4 O12'
_cell_volume 220.29737751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70328700 0.70328000 0.75000700 1
Fe Fe1 1 0.10534100 0.10535500 0.74999000 1
Fe Fe2 1 0.90263900 0.90266500 0.24998700 1
Si Si3 1 0.20515400 0.61912000 0.73858800 1
Si Si4 1 0.37883300 0.79467500 0.23343600 1
Si Si5 1 0.61913500 0.20516500 0.76141200 1
Si Si6 1 0.79467500 0.37883800 0.26655700 1
O O7 1 0.03613400 0.80591400 0.63904200 1
O O8 1 0.18674000 0.95667600 0.13227200 1
O O9 1 0.09605100 0.38707900 0.78506400 1
O O10 1 0.35044500 0.64795200 0.51963400 1
O O11 1 0.61612600 0.89426800 0.29787400 1
O O12 1 0.36229800 0.65310500 0.01399200 1
O O13 1 0.64796100 0.35043500 0.98036100 1
O O14 1 0.38707700 0.09606100 0.71494000 1
O O15 1 0.65311200 0.36229000 0.48602100 1
O O16 1 0.89426900 0.61612600 0.20213000 1
O O17 1 0.80591400 0.03613600 0.86096100 1
O O18 1 0.95668900 0.18674100 0.36773100 1
|
# generated using pymatgen
data_NaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78041811
_cell_length_b 8.84474201
_cell_length_c 5.35926111
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.12722066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFe2(SiO3)4
_chemical_formula_sum 'Na2 Fe4 Si8 O24'
_cell_volume 440.59475591
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29672000 0.00000000 1.0
Na Na1 1 0.50000000 0.79672000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.89465550 0.00000000 1.0
Fe Fe3 1 0.00000000 0.09735150 0.50000000 1.0
Fe Fe4 1 0.50000000 0.39465550 0.00000000 1.0
Fe Fe5 1 0.50000000 0.59735150 0.50000000 1.0
Si Si6 1 0.20698650 0.58786650 0.01141900 1.0
Si Si7 1 0.20792450 0.41324950 0.51657100 1.0
Si Si8 1 0.79301350 0.58786650 0.98858100 1.0
Si Si9 1 0.79207550 0.41324950 0.48342900 1.0
Si Si10 1 0.70698650 0.08786650 0.01141900 1.0
Si Si11 1 0.70792450 0.91324950 0.51657100 1.0
Si Si12 1 0.29301350 0.08786650 0.98858100 1.0
Si Si13 1 0.29207550 0.91324950 0.48342900 1.0
O O14 1 0.38489350 0.57897950 0.11096500 1.0
O O15 1 0.38497150 0.42829550 0.61773500 1.0
O O16 1 0.14551750 0.75843850 0.96494300 1.0
O O17 1 0.14875700 0.50080500 0.23037300 1.0
O O18 1 0.13907450 0.24480650 0.45213300 1.0
O O19 1 0.14540700 0.49230200 0.73601500 1.0
O O20 1 0.85124300 0.50080500 0.76962700 1.0
O O21 1 0.85448250 0.75843850 0.03505700 1.0
O O22 1 0.85459300 0.49230200 0.26398500 1.0
O O23 1 0.86092550 0.24480650 0.54786700 1.0
O O24 1 0.61510650 0.57897950 0.88903500 1.0
O O25 1 0.61502850 0.42829550 0.38226500 1.0
O O26 1 0.88489350 0.07897950 0.11096500 1.0
O O27 1 0.88497150 0.92829550 0.61773500 1.0
O O28 1 0.64551750 0.25843850 0.96494300 1.0
O O29 1 0.64875700 0.00080500 0.23037300 1.0
O O30 1 0.63907450 0.74480650 0.45213300 1.0
O O31 1 0.64540700 0.99230200 0.73601500 1.0
O O32 1 0.35124300 0.00080500 0.76962700 1.0
O O33 1 0.35448250 0.25843850 0.03505700 1.0
O O34 1 0.35459300 0.99230200 0.26398500 1.0
O O35 1 0.36092550 0.74480650 0.54786700 1.0
O O36 1 0.11510650 0.07897950 0.88903500 1.0
O O37 1 0.11502850 0.92829550 0.38226500 1.0
|
[
[
4.900544150898975,
4.506325396131039,
3.3485249917222024
],
[
4.05915286500456,
0.6750709704660813,
6.895732904315438
],
[
2.5736708629346414,
5.783901452762236,
1.5475559003446833
],
[
4.722582141013192,
3.9670631601249133,
6.563049776015022
],
[
2.3354177188474874,
5.091946499502948,
4.909252666161785
],
[
4.259150648830033,
1.3146118898550003,
3.5882982870085716
],
[
1.9230331473053193,
2.4274361568926897,
1.9337218798589217
],
[
4.466313444904856,
5.163961331614081,
7.677749201108569
],
[
2.0358270941196945,
6.129981450729522,
6.157691276348999
],
[
4.63844663290793,
2.480241053362824,
7.1865233762771
],
[
3.6213874529104,
4.1518066105589515,
5.3534007986115695
],
[
2.8115685841493723,
5.730096973250074,
3.490248259374823
],
[
0.9919059358705318,
4.184824888863843,
4.653336441253434
],
[
5.605287230978903,
2.2454415598242248,
3.7650110649232555
],
[
3.8633033557546916,
0.6155188884622679,
4.988721019810827
],
[
3.044171336021664,
2.3214034634346414,
3.1275396767909576
],
[
1.920943696469679,
3.9478788548183266,
1.3542099051225513
],
[
4.54043100227134,
0.2315444410684098,
2.368254227001017
],
[
2.180329730735034,
1.196558569558222,
0.8637230608151556
]
] |
[
[
5.214622161604009,
0,
1.2366872510326807
],
[
1.4070370653805568,
6.407583602734387,
0.6608050661929468
],
[
0,
0,
6.59313852
]
] |
[
11,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.627497
| 0
| 0.066411
| 5
| 5
|
[
"Fe",
"Na",
"O",
"Si"
] |
mp-994
|
mp-994
|
YP
|
# generated using pymatgen
data_YP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01617701
_cell_length_b 4.01617701
_cell_length_c 4.01617701
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP
_chemical_formula_sum 'Y1 P1'
_cell_volume 45.80612356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67973200
_cell_length_b 5.67973200
_cell_length_c 5.67973200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP
_chemical_formula_sum 'Y4 P4'
_cell_volume 183.22449391
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 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
P P4 1 0.00000000 0.50000000 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
P P6 1 0.50000000 0.50000000 0.50000000 1.0
P P7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3187408778366856,
1.6395973985327688,
4.01617701
]
] |
[
[
3.478111316755029,
0,
2.0080885050000004
],
[
1.1593704389183432,
3.2791947970655375,
2.0080885050000004
],
[
0,
0,
4.01617701
]
] |
[
39,
15
] |
[
1,
1,
1
] | -1.625616
| 0
| 0
| 225
| 225
|
[
"Y",
"P"
] |
mp-752876
|
mp-752876
|
Li2Co3NiO8
|
# generated using pymatgen
data_Li2Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71120593
_cell_length_b 5.71120593
_cell_length_c 5.71120570
_cell_angle_alpha 59.77463428
_cell_angle_beta 59.77463428
_cell_angle_gamma 59.77463152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3NiO8
_chemical_formula_sum 'Li2 Co3 Ni1 O8'
_cell_volume 131.05105852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87616400 0.87616400 0.87616400 1
Li Li1 1 0.50183600 0.50183600 0.50183600 1
Co Co2 1 0.50082800 0.50082800 0.98958900 1
Co Co3 1 0.50082800 0.98958900 0.50082800 1
Co Co4 1 0.98958900 0.50082800 0.50082800 1
Ni Ni5 1 0.11862000 0.11862000 0.11862000 1
O O6 1 0.73599600 0.73599600 0.73599600 1
O O7 1 0.28547600 0.75475800 0.75475800 1
O O8 1 0.75475800 0.28547600 0.75475800 1
O O9 1 0.75475800 0.75475800 0.28547600 1
O O10 1 0.25391300 0.25391300 0.71609300 1
O O11 1 0.25391300 0.71609300 0.25391300 1
O O12 1 0.71609300 0.25391300 0.25391300 1
O O13 1 0.25722700 0.25722700 0.25722700 1
|
# generated using pymatgen
data_Li2Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69174006
_cell_length_b 5.69174006
_cell_length_c 14.01331992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3NiO8
_chemical_formula_sum 'Li6 Co9 Ni3 O24'
_cell_volume 393.15317223
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.12383600 1.0
Li Li1 1 0.33333333 0.66666667 0.16483067 1.0
Li Li2 1 0.66666667 0.33333333 0.45716933 1.0
Li Li3 1 0.00000000 0.00000000 0.49816400 1.0
Li Li4 1 0.33333333 0.66666667 0.79050267 1.0
Li Li5 1 0.66666667 0.33333333 0.83149733 1.0
Co Co6 1 0.49625367 0.99250733 0.00291833 1.0
Co Co7 1 0.00749267 0.50374633 0.00291833 1.0
Co Co8 1 0.49625367 0.50374633 0.00291833 1.0
Co Co9 1 0.16292033 0.32584067 0.33625167 1.0
Co Co10 1 0.67415933 0.83707967 0.33625167 1.0
Co Co11 1 0.16292033 0.83707967 0.33625167 1.0
Co Co12 1 0.82958700 0.65917400 0.66958500 1.0
Co Co13 1 0.34082600 0.17041300 0.66958500 1.0
Co Co14 1 0.82958700 0.17041300 0.66958500 1.0
Ni Ni15 1 0.66666667 0.33333333 0.21471333 1.0
Ni Ni16 1 0.33333333 0.66666667 0.54804667 1.0
Ni Ni17 1 0.00000000 0.00000000 0.88138000 1.0
O O18 1 0.00000000 0.00000000 0.26400400 1.0
O O19 1 0.17690600 0.82309400 0.06833600 1.0
O O20 1 0.64618800 0.82309400 0.06833600 1.0
O O21 1 0.17690600 0.35381200 0.06833600 1.0
O O22 1 0.48739333 0.97478667 0.25869367 1.0
O O23 1 0.02521333 0.51260667 0.25869367 1.0
O O24 1 0.48739333 0.51260667 0.25869367 1.0
O O25 1 0.66666667 0.33333333 0.07610633 1.0
O O26 1 0.66666667 0.33333333 0.59733733 1.0
O O27 1 0.84357267 0.15642733 0.40166933 1.0
O O28 1 0.31285467 0.15642733 0.40166933 1.0
O O29 1 0.84357267 0.68714533 0.40166933 1.0
O O30 1 0.15406000 0.30812000 0.59202700 1.0
O O31 1 0.69188000 0.84594000 0.59202700 1.0
O O32 1 0.15406000 0.84594000 0.59202700 1.0
O O33 1 0.33333333 0.66666667 0.40943967 1.0
O O34 1 0.33333333 0.66666667 0.93067067 1.0
O O35 1 0.51023933 0.48976067 0.73500267 1.0
O O36 1 0.97952133 0.48976067 0.73500267 1.0
O O37 1 0.51023933 0.02047867 0.73500267 1.0
O O38 1 0.82072667 0.64145333 0.92536033 1.0
O O39 1 0.35854667 0.17927333 0.92536033 1.0
O O40 1 0.82072667 0.17927333 0.92536033 1.0
O O41 1 0.00000000 0.00000000 0.74277300 1.0
|
[
[
5.771424834901564,
4.074088173926943,
7.091659085751838
],
[
3.305669661670259,
2.333494771356505,
5.670730159914537
],
[
3.299029813156077,
2.328807656981436,
2.8908685176624456
],
[
5.710957349288205,
2.3288076569814367,
4.277077907570971
],
[
4.106644935397637,
4.601504788998623,
4.27707790757097
],
[
0.7813678876511972,
0.5515729237804955,
4.351669061140019
],
[
4.848117010957094,
3.4223188805492284,
8.698163314345045
],
[
4.196276580891364,
1.327439150136239,
4.1211235444157905
],
[
2.655902168416978,
3.5095605868042417,
4.121123544415791
],
[
4.97170514371811,
3.509560586804241,
5.452087174728056
],
[
1.6725633489898708,
1.1806738812668764,
5.872639205897938
],
[
3.953319523581433,
1.1806738812668764,
7.183460355351195
],
[
2.4362567639669335,
3.3297716212168798,
7.183460355351193
],
[
1.6943931684105082,
1.1960836997579285,
2.7630558854321667
]
] |
[
[
4.934779035422482,
0,
2.8361702138847527
],
[
1.652372268330656,
4.649915054632401,
2.8361702138847527
],
[
0,
0,
5.7112057
]
] |
[
3,
3,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.370352
| 0
| 0.073293
| 160
| 160
|
[
"Co",
"Li",
"Ni",
"O"
] |
mp-1517370
|
mp-1517370
|
BaNaTbWO6
|
# generated using pymatgen
data_BaNaTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96785804
_cell_length_b 5.96785804
_cell_length_c 5.96785804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTbWO6
_chemical_formula_sum 'Ba1 Na1 Tb1 W1 O6'
_cell_volume 150.29358845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73198020 0.26801980 0.26801980 1
O O5 1 0.26801980 0.73198020 0.73198020 1
O O6 1 0.73198020 0.26801980 0.73198020 1
O O7 1 0.26801980 0.73198020 0.26801980 1
O O8 1 0.73198020 0.73198020 0.26801980 1
O O9 1 0.26801980 0.26801980 0.73198020 1
|
# generated using pymatgen
data_BaNaTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43982578
_cell_length_b 8.43982578
_cell_length_c 8.43982578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTbWO6
_chemical_formula_sum 'Ba4 Na4 Tb4 W4 O24'
_cell_volume 601.17435349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26801980 1.0
O O17 1 0.00000000 0.00000000 0.73198020 1.0
O O18 1 0.00000000 0.76801980 0.50000000 1.0
O O19 1 0.00000000 0.23198020 0.50000000 1.0
O O20 1 0.73198020 0.00000000 0.00000000 1.0
O O21 1 0.76801980 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76801980 1.0
O O23 1 0.00000000 0.50000000 0.23198020 1.0
O O24 1 0.00000000 0.26801980 0.00000000 1.0
O O25 1 0.00000000 0.73198020 0.00000000 1.0
O O26 1 0.73198020 0.50000000 0.50000000 1.0
O O27 1 0.76801980 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76801980 1.0
O O29 1 0.50000000 0.00000000 0.23198020 1.0
O O30 1 0.50000000 0.76801980 0.00000000 1.0
O O31 1 0.50000000 0.23198020 0.00000000 1.0
O O32 1 0.23198020 0.00000000 0.50000000 1.0
O O33 1 0.26801980 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26801980 1.0
O O35 1 0.50000000 0.50000000 0.73198020 1.0
O O36 1 0.50000000 0.26801980 0.50000000 1.0
O O37 1 0.50000000 0.73198020 0.50000000 1.0
O O38 1 0.23198020 0.50000000 0.00000000 1.0
O O39 1 0.26801980 0.50000000 0.50000000 1.0
|
[
[
1.7227722229397358,
1.21818392128051,
2.9839290199999997
],
[
5.168316668819208,
3.6545517638415306,
8.95178706
],
[
0,
0,
0
],
[
3.445544445879473,
2.43636784256102,
5.967858039999999
],
[
2.6462463562154626,
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4.583433138309191
],
[
4.244842535543482,
1.3059896437792722,
7.352282941690807
],
[
4.244842535543482,
1.3059896437792722,
4.583433138309191
],
[
2.6462463562154626,
3.566746041342768,
7.352282941690807
],
[
5.04414062520749,
3.5667460413427676,
5.9678580399999985
],
[
1.846948266551454,
1.3059896437792726,
5.96785804
]
] |
[
[
5.168316668819209,
0,
2.9839290199999997
],
[
1.7227722229397353,
4.872735685122041,
2.9839290199999997
],
[
0,
0,
5.96785804
]
] |
[
56,
11,
65,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.919569
| 2.8478
| 0.005715
| 216
| 216
|
[
"Ba",
"Na",
"O",
"Tb",
"W"
] |
mp-1218526
|
mp-1218526
|
Sr2Tl2O5
|
# generated using pymatgen
data_Sr2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56303000
_cell_length_b 6.10099604
_cell_length_c 14.10225100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.02203170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Tl2O5
_chemical_formula_sum 'Sr4 Tl4 O10'
_cell_volume 293.19462156
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96694100 0.06611800 0.26443500 1
Sr Sr1 1 0.03305900 0.93388200 0.76443500 1
Sr Sr2 1 0.21336900 0.57326100 0.11059900 1
Sr Sr3 1 0.78663100 0.42673900 0.61059900 1
Tl Tl4 1 0.48912100 0.02175800 0.99920700 1
Tl Tl5 1 0.51087900 0.97824200 0.49920700 1
Tl Tl6 1 0.76421200 0.47157500 0.89098000 1
Tl Tl7 1 0.23578800 0.52842500 0.39098000 1
O O8 1 0.87929600 0.24140900 0.44353600 1
O O9 1 0.16006000 0.67988000 0.53284800 1
O O10 1 0.83994000 0.32012000 0.03284800 1
O O11 1 0.12070400 0.75859100 0.94353600 1
O O12 1 0.31807700 0.36384500 0.25795700 1
O O13 1 0.68192300 0.63615500 0.75795700 1
O O14 1 0.59333600 0.81332800 0.36066500 1
O O15 1 0.43965000 0.12070000 0.63977200 1
O O16 1 0.56035000 0.87930000 0.13977200 1
O O17 1 0.40666400 0.18667200 0.86066500 1
|
# generated using pymatgen
data_Sr2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56303000
_cell_length_b 11.67019400
_cell_length_c 14.10225100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Tl2O5
_chemical_formula_sum 'Sr8 Tl8 O20'
_cell_volume 586.38924300
_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 0.00000000 0.03305900 0.26443500 1.0
Sr Sr1 1 0.50000000 0.46694100 0.76443500 1.0
Sr Sr2 1 0.50000000 0.28663050 0.11059900 1.0
Sr Sr3 1 0.00000000 0.21336950 0.61059900 1.0
Sr Sr4 1 0.50000000 0.53305900 0.26443500 1.0
Sr Sr5 1 0.00000000 0.96694100 0.76443500 1.0
Sr Sr6 1 0.00000000 0.78663050 0.11059900 1.0
Sr Sr7 1 0.50000000 0.71336950 0.61059900 1.0
Tl Tl8 1 0.50000000 0.01087900 0.99920700 1.0
Tl Tl9 1 0.00000000 0.48912100 0.49920700 1.0
Tl Tl10 1 0.00000000 0.23578750 0.89098000 1.0
Tl Tl11 1 0.50000000 0.26421250 0.39098000 1.0
Tl Tl12 1 0.00000000 0.51087900 0.99920700 1.0
Tl Tl13 1 0.50000000 0.98912100 0.49920700 1.0
Tl Tl14 1 0.50000000 0.73578750 0.89098000 1.0
Tl Tl15 1 0.00000000 0.76421250 0.39098000 1.0
O O16 1 0.00000000 0.12070450 0.44353600 1.0
O O17 1 0.50000000 0.33994000 0.53284800 1.0
O O18 1 0.00000000 0.16006000 0.03284800 1.0
O O19 1 0.50000000 0.37929550 0.94353600 1.0
O O20 1 0.50000000 0.18192250 0.25795700 1.0
O O21 1 0.00000000 0.31807750 0.75795700 1.0
O O22 1 0.00000000 0.40666400 0.36066500 1.0
O O23 1 0.50000000 0.06035000 0.63977200 1.0
O O24 1 0.00000000 0.43965000 0.13977200 1.0
O O25 1 0.50000000 0.09333600 0.86066500 1.0
O O26 1 0.50000000 0.62070450 0.44353600 1.0
O O27 1 0.00000000 0.83994000 0.53284800 1.0
O O28 1 0.50000000 0.66006000 0.03284800 1.0
O O29 1 0.00000000 0.87929550 0.94353600 1.0
O O30 1 0.00000000 0.68192250 0.25795700 1.0
O O31 1 0.50000000 0.81807750 0.75795700 1.0
O O32 1 0.50000000 0.90666400 0.36066500 1.0
O O33 1 0.00000000 0.56035000 0.63977200 1.0
O O34 1 0.50000000 0.93965000 0.13977200 1.0
O O35 1 0.00000000 0.59333600 0.86066500 1.0
|
[
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[
1.7815149999436346,
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[
[
3.56303,
0,
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[
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0,
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81,
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8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.039675
| 1.5207
| 0
| 36
| 36
|
[
"O",
"Sr",
"Tl"
] |
mp-1183374
|
mp-1183374
|
Ba3Ca
|
# generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68812615
_cell_length_b 8.68812615
_cell_length_c 7.06109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ca
_chemical_formula_sum 'Ba6 Ca2'
_cell_volume 461.58836794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16781500 0.33562900 0.25000000 1
Ba Ba1 1 0.66437100 0.83218500 0.25000000 1
Ba Ba2 1 0.16781500 0.83218500 0.25000000 1
Ba Ba3 1 0.83218500 0.66437100 0.75000000 1
Ba Ba4 1 0.33562900 0.16781500 0.75000000 1
Ba Ba5 1 0.83218500 0.16781500 0.75000000 1
Ca Ca6 1 0.33333300 0.66666700 0.75000000 1
Ca Ca7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68812615
_cell_length_b 8.68812615
_cell_length_c 7.06109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ca
_chemical_formula_sum 'Ba6 Ca2'
_cell_volume 461.58837328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16781450 0.33562900 0.25000000 1.0
Ba Ba1 1 0.66437100 0.83218550 0.25000000 1.0
Ba Ba2 1 0.16781450 0.83218550 0.25000000 1.0
Ba Ba3 1 0.83218550 0.66437100 0.75000000 1.0
Ba Ba4 1 0.33562900 0.16781450 0.75000000 1.0
Ba Ba5 1 0.83218550 0.16781450 0.75000000 1.0
Ca Ca6 1 0.33333333 0.66666667 0.75000000 1.0
Ca Ca7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
5.295820500000002,
6.261474673971036,
-2.157074803749754
],
[
5.2958205000000005,
2.5253188694223336,
-0.000004293817428039866
],
[
5.295820500000002,
6.261474673971036,
2.1570663647896446
],
[
1.7652735000000004,
1.2626631967801027,
6.501138028455673
],
[
1.765273500000001,
4.998819001328805,
4.344067518523345
],
[
1.7652734999999995,
1.2626631967801034,
2.1869968599162726
],
[
1.765273500000001,
5.016091913834093,
9.980394520543251e-8
],
[
5.2958205000000005,
2.5080459569170475,
4.344063124901971
]
] |
[
[
7.061094,
0,
4.32367308278929e-16
],
[
2.8806678738368675e-15,
7.524137870751138,
-4.344062925294081
],
[
0,
0,
8.688126149999999
]
] |
[
56,
56,
56,
56,
56,
56,
20,
20
] |
[
1,
1,
1
] | 0.029847
| 0
| 0.029847
| 194
| 194
|
[
"Ba",
"Ca"
] |
mp-22141
|
mp-22141
|
BaIn2
|
# generated using pymatgen
data_BaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69575886
_cell_length_b 6.69575886
_cell_length_c 6.69575886
_cell_angle_alpha 132.96376759
_cell_angle_beta 99.43231824
_cell_angle_gamma 98.89254540
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn2
_chemical_formula_sum 'Ba2 In4'
_cell_volume 201.42539708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20137700 0.45137700 0.75000000 1
Ba Ba1 1 0.79862300 0.54862300 0.25000000 1
In In2 1 0.22973200 0.16181900 0.06791300 1
In In3 1 0.77026800 0.83818100 0.93208700 1
In In4 1 0.59390700 0.16181900 0.43208700 1
In In5 1 0.40609300 0.83818100 0.56791300 1
|
# generated using pymatgen
data_BaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34373800
_cell_length_b 8.65861600
_cell_length_c 8.70664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn2
_chemical_formula_sum 'Ba4 In8'
_cell_volume 402.85079382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.25000000 0.04862300 1.0
Ba Ba1 1 0.50000000 0.75000000 0.95137700 1.0
Ba Ba2 1 0.00000000 0.75000000 0.54862300 1.0
Ba Ba3 1 0.00000000 0.25000000 0.45137700 1.0
In In4 1 0.50000000 0.56791300 0.33818100 1.0
In In5 1 0.50000000 0.43208700 0.66181900 1.0
In In6 1 0.00000000 0.43208700 0.83818100 1.0
In In7 1 0.00000000 0.56791300 0.16181900 1.0
In In8 1 0.00000000 0.06791300 0.83818100 1.0
In In9 1 0.00000000 0.93208700 0.16181900 1.0
In In10 1 0.50000000 0.93208700 0.33818100 1.0
In In11 1 0.50000000 0.06791300 0.66181900 1.0
|
[
[
5.402717860642518,
4.306086348233484,
7.672612156924953
],
[
1.9606148711219291,
1.8333883540072287,
2.190549386601142
],
[
0.5640991980693573,
0.5765335113886165,
5.39954047029432
],
[
6.79923353369509,
5.562941190852097,
4.463621073231776
],
[
3.914842243383343,
4.480171153415521,
4.395769626207896
],
[
3.4484904883811036,
1.659303548825194,
5.467391917318199
]
] |
[
[
4.899854785508207,
0,
2.1323599307260293
],
[
2.4634779462562406,
6.1394747022407135,
1.0350427528000659
],
[
0,
0,
6.69575886
]
] |
[
56,
56,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.481922
| 0
| 0
| 74
| 74
|
[
"Ba",
"In"
] |
mp-755649
|
mp-755649
|
K2Eu2O3
|
# generated using pymatgen
data_K2Eu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15194400
_cell_length_b 7.03851100
_cell_length_c 7.08311178
_cell_angle_alpha 62.49341592
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Eu2O3
_chemical_formula_sum 'K4 Eu4 O6'
_cell_volume 316.25102012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35294000 0.82479000 0.92637100 1
K K1 1 0.14706000 0.82479000 0.42637100 1
K K2 1 0.85294000 0.17521000 0.57362900 1
K K3 1 0.64706000 0.17521000 0.07362900 1
Eu Eu4 1 0.62367300 0.67040800 0.56961000 1
Eu Eu5 1 0.12367300 0.32959200 0.93039000 1
Eu Eu6 1 0.87632700 0.67040800 0.06961000 1
Eu Eu7 1 0.37632700 0.32959200 0.43039000 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.89705200 0.59872900 0.77193200 1
O O11 1 0.39705200 0.40127100 0.72806800 1
O O12 1 0.60294800 0.59872900 0.27193200 1
O O13 1 0.10294800 0.40127100 0.22806800 1
|
# generated using pymatgen
data_K2Eu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03851100
_cell_length_b 7.15194400
_cell_length_c 7.08311178
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.50658408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Eu2O3
_chemical_formula_sum 'K4 Eu4 O6'
_cell_volume 316.25102016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17521000 0.64706000 0.92637100 1.0
K K1 1 0.17521000 0.85294000 0.42637100 1.0
K K2 1 0.82479000 0.14706000 0.57362900 1.0
K K3 1 0.82479000 0.35294000 0.07362900 1.0
Eu Eu4 1 0.32959200 0.37632700 0.56961000 1.0
Eu Eu5 1 0.67040800 0.87632700 0.93039000 1.0
Eu Eu6 1 0.32959200 0.12367300 0.06961000 1.0
Eu Eu7 1 0.67040800 0.62367300 0.43039000 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.40127100 0.10294800 0.77193200 1.0
O O11 1 0.59872900 0.60294800 0.72806800 1.0
O O12 1 0.40127100 0.39705200 0.27193200 1.0
O O13 1 0.59872900 0.89705200 0.22806800 1.0
|
[
[
-1.7972560691427784,
5.8198526248533256,
4.627736884640001
],
[
-0.1615865687737153,
2.678642124495841,
6.1001791153600005
],
[
3.9287585680355903,
3.603778876219126,
1.0517648846400005
],
[
5.564428068404653,
0.46256837586164246,
2.5242071153600008
],
[
0.4564495093015563,
3.5785298262172525,
2.691469629688
],
[
1.675052989591255,
5.845101674855199,
6.267441629688001
],
[
2.0921190096706193,
0.4373193258597684,
0.8845023703120004
],
[
3.310722489960318,
2.703891174497715,
4.460474370312001
],
[
-1.6356695003690627,
3.141210500357484,
3.575972
],
[
0,
0,
0
],
[
0.29909908996321827,
4.849601807923905,
0.7362783309120008
],
[
1.8324034089295944,
4.574029693148546,
4.312250330912001
],
[
1.9347685903322807,
1.7083913075664223,
2.839693669088
],
[
3.4680729092986575,
1.4328191927910612,
6.415665669088001
]
] |
[
[
7.038511,
0,
4.309844983456718e-16
],
[
-3.2713390007381253,
6.282421000714968,
4.337155084689956e-16
],
[
0,
0,
7.151944
]
] |
[
19,
19,
19,
19,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.325813
| 0
| 0.045691
| 14
| 14
|
[
"Eu",
"K",
"O"
] |
mp-23067
|
mp-23067
|
K2PdCl6
|
# generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06316094
_cell_length_b 7.06316094
_cell_length_c 7.06316094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdCl6
_chemical_formula_sum 'K2 Pd1 Cl6'
_cell_volume 249.16228743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76501900 0.76501900 0.23498100 1
Cl Cl4 1 0.76501900 0.23498100 0.76501900 1
Cl Cl5 1 0.23498100 0.76501900 0.23498100 1
Cl Cl6 1 0.23498100 0.23498100 0.76501900 1
Cl Cl7 1 0.23498100 0.76501900 0.76501900 1
Cl Cl8 1 0.76501900 0.23498100 0.23498100 1
|
# generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98881799
_cell_length_b 9.98881799
_cell_length_c 9.98881799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdCl6
_chemical_formula_sum 'K8 Pd4 Cl24'
_cell_volume 996.64914809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76501900 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26501900 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73498100 1.0
Cl Cl15 1 0.73498100 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76501900 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23498100 0.00000000 1.0
Cl Cl18 1 0.76501900 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76501900 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23498100 1.0
Cl Cl21 1 0.73498100 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26501900 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73498100 0.50000000 1.0
Cl Cl24 1 0.26501900 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76501900 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23498100 1.0
Cl Cl27 1 0.23498100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76501900 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23498100 0.50000000 1.0
Cl Cl30 1 0.26501900 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26501900 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73498100 1.0
Cl Cl33 1 0.23498100 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26501900 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73498100 0.00000000 1.0
|
[
[
6.116876805057976,
4.325285068539198,
10.594741409999997
],
[
2.038958935019324,
1.4417616895130678,
3.5315804700000006
],
[
0,
0,
0
],
[
6.239369302038197,
4.411900343798386,
7.063160939999999
],
[
5.158643586038424,
1.3551464142538796,
5.19128909084214
],
[
2.997192154038878,
4.4119003437983855,
8.935032789157859
],
[
1.9164664380391043,
1.3551464142538796,
7.0631609399999995
],
[
5.158643586038424,
1.3551464142538796,
8.93503278915786
],
[
2.997192154038878,
4.4119003437983855,
5.191289090842139
]
] |
[
[
6.116876805057976,
0,
3.5315804699999993
],
[
2.038958935019327,
5.767046758052263,
3.531580469999999
],
[
0,
0,
7.0631609399999995
]
] |
[
19,
19,
46,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.55225
| 1.3268
| 0
| 225
| 225
|
[
"K",
"Pd",
"Cl"
] |
mp-11818
|
mp-11818
|
BaZnGe
|
# generated using pymatgen
data_BaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48553229
_cell_length_b 4.48553229
_cell_length_c 9.79678700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000432
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnGe
_chemical_formula_sum 'Ba2 Zn2 Ge2'
_cell_volume 170.70343248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.66666700 0.33333300 0.25000000 1
Zn Zn3 1 0.33333300 0.66666700 0.75000000 1
Ge Ge4 1 0.33333300 0.66666700 0.25000000 1
Ge Ge5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_BaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48553229
_cell_length_b 4.48553229
_cell_length_c 9.79678700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnGe
_chemical_formula_sum 'Ba2 Zn2 Ge2'
_cell_volume 170.70343968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn3 1 0.33333333 0.66666667 0.75000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.25000000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
4.8983935
],
[
0,
0,
0
],
[
-5.091199314520254e-16,
2.589723331457118,
7.3475902500000005
],
[
2.2427659985545962,
1.294861665728559,
2.449196750000001
],
[
2.2427659985545962,
1.294861665728559,
7.347590250000001
],
[
-5.091199314520254e-16,
2.589723331457118,
2.4491967500000005
]
] |
[
[
4.485531997109193,
0,
1.270647800313338e-15
],
[
-2.242765998554597,
3.884584997185677,
2.7465963807102986e-16
],
[
0,
0,
9.796787
]
] |
[
56,
56,
30,
30,
32,
32
] |
[
1,
1,
1
] | -0.490553
| 0
| 0
| 194
| 194
|
[
"Ba",
"Zn",
"Ge"
] |
mp-396
|
mp-396
|
YbGa
|
# generated using pymatgen
data_YbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65081300
_cell_length_b 3.65081300
_cell_length_c 3.53140500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa
_chemical_formula_sum 'Yb1 Ga1'
_cell_volume 47.06810398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65081300
_cell_length_b 3.65081300
_cell_length_c 3.53140500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa
_chemical_formula_sum 'Yb1 Ga1'
_cell_volume 47.06810398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7657024999999997,
1.8254065,
1.8254065000000002
],
[
0,
0,
0
]
] |
[
[
3.531405,
0,
2.1623619148714794e-16
],
[
-2.235478227367773e-16,
3.650813,
2.235478227367773e-16
],
[
0,
0,
3.650813
]
] |
[
70,
31
] |
[
1,
1,
1
] | -0.51848
| 0
| 0
| 123
| 123
|
[
"Yb",
"Ga"
] |
mp-3241
|
mp-3241
|
Sr(CuGe)2
|
# generated using pymatgen
data_Sr(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97479238
_cell_length_b 5.97479238
_cell_length_c 5.97479238
_cell_angle_alpha 138.00871232
_cell_angle_beta 138.00871232
_cell_angle_gamma 60.88965552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CuGe)2
_chemical_formula_sum 'Sr1 Cu2 Ge2'
_cell_volume 94.42373389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62655100 0.62655100 0.00000000 1
Ge Ge4 1 0.37344900 0.37344900 0.00000000 1
|
# generated using pymatgen
data_Sr(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28150000
_cell_length_b 4.28150000
_cell_length_c 10.30194600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CuGe)2
_chemical_formula_sum 'Sr2 Cu4 Ge4'
_cell_volume 188.84746784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
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 0.87344900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62655100 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37344900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12655100 1.0
|
[
[
0,
0,
0
],
[
0.5577611440293767,
2.965235943078587,
1.453347716896711
],
[
2.850747875018119,
0.9884119810261957,
1.4533477166497613
],
[
2.135604734393228,
2.477162060495775,
-0.410087308934645
],
[
1.2729042846542682,
1.4764858636090068,
3.3167827424811165
]
] |
[
[
3.99724124051249,
0,
-1.534048473473714
],
[
-0.5887322214649945,
3.9536479241047826,
-1.5340484729798147
],
[
0,
0,
5.974792380000001
]
] |
[
38,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.366818
| 0
| 0
| 139
| 139
|
[
"Sr",
"Cu",
"Ge"
] |
mp-1218760
|
mp-1218760
|
Sr2Nd2CrNiO8
|
# generated using pymatgen
data_Sr2Nd2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82645232
_cell_length_b 6.82645232
_cell_length_c 5.45457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.06858761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Nd2CrNiO8
_chemical_formula_sum 'Sr2 Nd2 Cr1 Ni1 O8'
_cell_volume 185.69186668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85395800 0.14604200 0.50000000 1
Sr Sr1 1 0.64513500 0.35486500 0.00000000 1
Nd Nd2 1 0.36242800 0.63757200 0.00000000 1
Nd Nd3 1 0.13747100 0.86252900 0.50000000 1
Cr Cr4 1 0.50019000 0.49981000 0.50000000 1
Ni Ni5 1 0.99765700 0.00234300 0.00000000 1
O O6 1 0.17913800 0.82086200 0.00000000 1
O O7 1 0.66025400 0.33974600 0.50000000 1
O O8 1 0.32677300 0.67322700 0.50000000 1
O O9 1 0.83574600 0.16425400 0.00000000 1
O O10 1 0.24661000 0.24598500 0.75229000 1
O O11 1 0.75401500 0.75339000 0.24771000 1
O O12 1 0.24661000 0.24598500 0.24771000 1
O O13 1 0.75401500 0.75339000 0.75229000 1
|
# generated using pymatgen
data_Sr2Nd2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43658800
_cell_length_b 12.52379000
_cell_length_c 5.45457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Nd2CrNiO8
_chemical_formula_sum 'Sr4 Nd4 Cr2 Ni2 O16'
_cell_volume 371.38373348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.64604200 0.50000000 1.0
Sr Sr1 1 0.50000000 0.85486500 0.00000000 1.0
Sr Sr2 1 0.00000000 0.14604200 0.50000000 1.0
Sr Sr3 1 0.00000000 0.35486500 0.00000000 1.0
Nd Nd4 1 0.00000000 0.63757200 0.00000000 1.0
Nd Nd5 1 0.00000000 0.86252900 0.50000000 1.0
Nd Nd6 1 0.50000000 0.13757200 0.00000000 1.0
Nd Nd7 1 0.50000000 0.36252900 0.50000000 1.0
Cr Cr8 1 0.50000000 0.99981000 0.50000000 1.0
Cr Cr9 1 0.00000000 0.49981000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50234300 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00234300 0.00000000 1.0
O O12 1 0.00000000 0.82086200 0.00000000 1.0
O O13 1 0.50000000 0.83974600 0.50000000 1.0
O O14 1 0.00000000 0.67322700 0.50000000 1.0
O O15 1 0.50000000 0.66425400 0.00000000 1.0
O O16 1 0.24629750 0.99968750 0.75229000 1.0
O O17 1 0.75370250 0.99968750 0.24771000 1.0
O O18 1 0.24629750 0.99968750 0.24771000 1.0
O O19 1 0.75370250 0.99968750 0.75229000 1.0
O O20 1 0.50000000 0.32086200 0.00000000 1.0
O O21 1 0.00000000 0.33974600 0.50000000 1.0
O O22 1 0.50000000 0.17322700 0.50000000 1.0
O O23 1 0.00000000 0.16425400 0.00000000 1.0
O O24 1 0.74629750 0.49968750 0.75229000 1.0
O O25 1 0.25370250 0.49968750 0.24771000 1.0
O O26 1 0.74629750 0.49968750 0.24771000 1.0
O O27 1 0.25370250 0.49968750 0.75229000 1.0
|
[
[
4.258666717456547,
2.727286,
2.983863939365657
],
[
3.217271754309148,
5.454572,
0.5848938820214851
],
[
1.8074191717559214,
5.454572,
4.163592707427503
],
[
0.6855643630195745,
2.727286,
1.5792743747248188
],
[
2.4944347443370645,
2.727286,
-1.0802422139150298
],
[
4.975289957278399,
5.454572,
4.6346859190819725
],
[
0.8933566269438673,
6.507667864534026e-32,
2.05794715204992
],
[
3.292669820843127,
2.727286,
0.7585817818073635
],
[
1.6296085981552129,
2.727286,
3.7539861152676046
],
[
4.167843938984632,
6.507667864534026e-32,
2.774643486233807
],
[
1.229837766250753,
4.10341996988,
-0.5296070983364203
],
[
3.760253531160781,
1.35115203012,
-1.628062756079557
],
[
1.2298377662507518,
1.35115203012,
-0.5296070983364204
],
[
3.7602535311607825,
4.103419969880001,
-1.6280627560795569
]
] |
[
[
4.98697443838754,
0,
-2.1648498886355796
],
[
2.0883203625243367e-15,
5.454572,
3.339962070259388e-16
],
[
0,
0,
6.826452319999999
]
] |
[
38,
38,
60,
60,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.85017
| 0.6713
| 0.069025
| 38
| 38
|
[
"Cr",
"Nd",
"Ni",
"O",
"Sr"
] |
mp-1226711
|
mp-1226711
|
CeB4(IrOs)2
|
# generated using pymatgen
data_CeB4(IrOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62374700
_cell_length_b 7.62374700
_cell_length_c 4.01006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeB4(IrOs)2
_chemical_formula_sum 'Ce2 B8 Ir4 Os4'
_cell_volume 233.07095012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.24563500 1
Ce Ce1 1 0.50000000 0.00000000 0.74563500 1
B B2 1 0.78397700 0.16064800 0.36403600 1
B B3 1 0.21602300 0.83935200 0.36403600 1
B B4 1 0.83935200 0.78397700 0.86403600 1
B B5 1 0.16064800 0.21602300 0.86403600 1
B B6 1 0.72164800 0.33791700 0.64079100 1
B B7 1 0.27835200 0.66208300 0.64079100 1
B B8 1 0.66208300 0.72164800 0.14079100 1
B B9 1 0.33791700 0.27835200 0.14079100 1
Ir Ir10 1 0.39013400 0.65840800 0.13738300 1
Ir Ir11 1 0.60986600 0.34159200 0.13738300 1
Ir Ir12 1 0.34159200 0.39013400 0.63738300 1
Ir Ir13 1 0.65840800 0.60986600 0.63738300 1
Os Os14 1 0.10964300 0.85427700 0.85997300 1
Os Os15 1 0.89035700 0.14572300 0.85997300 1
Os Os16 1 0.14572300 0.10964300 0.35997300 1
Os Os17 1 0.85427700 0.89035700 0.35997300 1
|
# generated using pymatgen
data_CeB4(IrOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62374700
_cell_length_b 7.62374700
_cell_length_c 4.01006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeB4(IrOs)2
_chemical_formula_sum 'Ce2 B8 Ir4 Os4'
_cell_volume 233.07095012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.24563500 1.0
Ce Ce1 1 0.00000000 0.50000000 0.74563500 1.0
B B2 1 0.16064800 0.78397700 0.36403600 1.0
B B3 1 0.83935200 0.21602300 0.36403600 1.0
B B4 1 0.78397700 0.83935200 0.86403600 1.0
B B5 1 0.21602300 0.16064800 0.86403600 1.0
B B6 1 0.33791700 0.72164800 0.64079100 1.0
B B7 1 0.66208300 0.27835200 0.64079100 1.0
B B8 1 0.72164800 0.66208300 0.14079100 1.0
B B9 1 0.27835200 0.33791700 0.14079100 1.0
Ir Ir10 1 0.65840800 0.39013400 0.13738300 1.0
Ir Ir11 1 0.34159200 0.60986600 0.13738300 1.0
Ir Ir12 1 0.39013400 0.34159200 0.63738300 1.0
Ir Ir13 1 0.60986600 0.65840800 0.63738300 1.0
Os Os14 1 0.85427700 0.10964300 0.85997300 1.0
Os Os15 1 0.14572300 0.89035700 0.85997300 1.0
Os Os16 1 0.10964300 0.14572300 0.35997300 1.0
Os Os17 1 0.89035700 0.85427700 0.35997300 1.0
|
[
[
0.9850118250049995,
7.623747,
3.8118735000000004
],
[
2.9900433250049994,
3.8118735,
4.1649728339044505e-16
],
[
1.4598072942679996,
5.976842301819001,
1.2247397080560005
],
[
1.459807294268,
1.6469046981809998,
6.399007291944
],
[
3.4648387942679992,
6.399007291944,
5.976842301819001
],
[
3.4648387942679997,
1.224739708056,
1.6469046981810003
],
[
2.5696122798329992,
5.501661775055999,
2.5761937149990004
],
[
2.5696122798329997,
2.1220852249439996,
5.047553285001
],
[
0.5645807798329996,
5.047553285000999,
5.501661775056
],
[
0.5645807798329998,
2.576193714999,
2.122085224944
],
[
0.5509144851289998,
2.974282912098,
5.019536014776
],
[
0.5509144851289997,
4.649464087902001,
2.6042109852240003
],
[
2.555945985129,
2.604210985224,
2.974282912098
],
[
2.5559459851289996,
5.0195360147759995,
4.649464087902001
],
[
3.4485459082989998,
0.835890492321,
6.512791715919
],
[
3.4485459082989993,
6.787856507679001,
1.1109552840810006
],
[
1.443514408299,
1.110955284081,
0.8358904923210002
],
[
1.4435144082989995,
6.512791715919,
6.787856507679001
]
] |
[
[
4.010063,
0,
2.4554554086646163e-16
],
[
-4.668198680529618e-16,
7.623747,
4.668198680529618e-16
],
[
0,
0,
7.623747
]
] |
[
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.498695
| 0
| 0.005247
| 77
| 77
|
[
"B",
"Ce",
"Ir",
"Os"
] |
mp-1220015
|
mp-1220015
|
PrGdAl4
|
# generated using pymatgen
data_PrGdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59461612
_cell_length_b 5.59461612
_cell_length_c 5.59461612
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGdAl4
_chemical_formula_sum 'Pr1 Gd1 Al4'
_cell_volume 123.82144854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62483600 0.62483600 0.12549200 1
Al Al3 1 0.62483600 0.12549200 0.62483600 1
Al Al4 1 0.12549200 0.62483600 0.62483600 1
Al Al5 1 0.62483600 0.62483600 0.62483600 1
|
# generated using pymatgen
data_PrGdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91198199
_cell_length_b 7.91198199
_cell_length_c 7.91198199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGdAl4
_chemical_formula_sum 'Pr4 Gd4 Al16'
_cell_volume 495.28579287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.62483600 0.12483600 0.87516400 1.0
Al Al9 1 0.87516400 0.87516400 0.37516400 1.0
Al Al10 1 0.87516400 0.12483600 0.62483600 1.0
Al Al11 1 0.62483600 0.87516400 0.12483600 1.0
Al Al12 1 0.62483600 0.62483600 0.37516400 1.0
Al Al13 1 0.87516400 0.37516400 0.87516400 1.0
Al Al14 1 0.87516400 0.62483600 0.12483600 1.0
Al Al15 1 0.62483600 0.37516400 0.62483600 1.0
Al Al16 1 0.12483600 0.12483600 0.37516400 1.0
Al Al17 1 0.37516400 0.87516400 0.87516400 1.0
Al Al18 1 0.37516400 0.12483600 0.12483600 1.0
Al Al19 1 0.12483600 0.87516400 0.62483600 1.0
Al Al20 1 0.12483600 0.62483600 0.87516400 1.0
Al Al21 1 0.37516400 0.37516400 0.37516400 1.0
Al Al22 1 0.37516400 0.62483600 0.62483600 1.0
Al Al23 1 0.12483600 0.37516400 0.12483600 1.0
|
[
[
0,
0,
0
],
[
4.84507968434193,
3.4259887001873555,
8.39192418
],
[
3.230053122894619,
3.994739368297925,
5.5946161199999995
],
[
2.4235992995952755,
1.7137434996227854,
4.197797124087361
],
[
2.423599299595274,
1.7137434996227854,
6.9914351159126396
],
[
4.8429607694933114,
1.7137434996227854,
5.59461612
]
] |
[
[
4.84507968434193,
0,
2.7973080599999998
],
[
1.6150265614473092,
4.5679849335831415,
2.7973080599999998
],
[
0,
0,
5.59461612
]
] |
[
59,
64,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.495971
| 0
| 0.014824
| 216
| 216
|
[
"Al",
"Gd",
"Pr"
] |
mp-775981
|
mp-775981
|
VOF3
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29216800
_cell_length_b 5.49951647
_cell_length_c 9.33048766
_cell_angle_alpha 88.81727375
_cell_angle_beta 89.92567902
_cell_angle_gamma 88.90872852
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 271.45071015
_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 0.56825600 0.77054800 0.25046000 1
V V1 1 0.00000000 0.50000000 0.50000000 1
V V2 1 0.43174400 0.22945200 0.74954000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.72220100 0.94771400 0.12529400 1
O O5 1 0.80166400 0.69856400 0.37218700 1
O O6 1 0.19833600 0.30143600 0.62781300 1
O O7 1 0.27779900 0.05228600 0.87470600 1
F F8 1 0.60940700 0.00784800 0.65604800 1
F F9 1 0.20233000 0.80677700 0.11895600 1
F F10 1 0.08621300 0.76124600 0.59645000 1
F F11 1 0.91742300 0.73925200 0.90256200 1
F F12 1 0.27951000 0.53894300 0.38379900 1
F F13 1 0.44132700 0.50697000 0.84019700 1
F F14 1 0.55867300 0.49303000 0.15980300 1
F F15 1 0.72049000 0.46105700 0.61620100 1
F F16 1 0.08257700 0.26074800 0.09743800 1
F F17 1 0.91378700 0.23875400 0.40355000 1
F F18 1 0.79767000 0.19322300 0.88104400 1
F F19 1 0.39059300 0.99215200 0.34395200 1
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29216800
_cell_length_b 5.49951647
_cell_length_c 9.33048766
_cell_angle_alpha 88.81727375
_cell_angle_beta 89.92567902
_cell_angle_gamma 88.90872852
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 271.45070998
_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 0.56825600 0.77054800 0.25046000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.43174400 0.22945200 0.74954000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.72220100 0.94771400 0.12529400 1.0
O O5 1 0.80166400 0.69856400 0.37218700 1.0
O O6 1 0.19833600 0.30143600 0.62781300 1.0
O O7 1 0.27779900 0.05228600 0.87470600 1.0
F F8 1 0.60940700 0.00784800 0.65604800 1.0
F F9 1 0.20233000 0.80677700 0.11895600 1.0
F F10 1 0.08621300 0.76124600 0.59645000 1.0
F F11 1 0.91742300 0.73925200 0.90256200 1.0
F F12 1 0.27951000 0.53894300 0.38379900 1.0
F F13 1 0.44132700 0.50697000 0.84019700 1.0
F F14 1 0.55867300 0.49303000 0.15980300 1.0
F F15 1 0.72049000 0.46105700 0.61620100 1.0
F F16 1 0.08257700 0.26074800 0.09743800 1.0
F F17 1 0.91378700 0.23875400 0.40355000 1.0
F F18 1 0.79767000 0.19322300 0.88104400 1.0
F F19 1 0.39059300 0.99215200 0.34395200 1.0
|
[
[
3.087896723319214,
4.235971988457858,
2.428284014636054
],
[
0.0522959207852016,
2.748674961493546,
4.722001593151766
],
[
2.3088586659846455,
1.2613779345292342,
7.022583883259295
],
[
0,
0,
0
],
[
3.921128958878703,
5.209915484913789,
1.2815920759435877
],
[
4.315601093544981,
3.8402507516015545,
3.5574872629826633
],
[
1.081154295758879,
1.657099171385537,
5.893380634912686
],
[
1.4756264304251567,
0.2874344380733031,
8.16927582195176
],
[
3.225902347906247,
0.0431432021956027,
6.126322041515144
],
[
1.1551457427795555,
4.435135478817757,
1.2028881429439173
],
[
0.5358734169688476,
4.184835639474231,
5.652174432523924
],
[
4.932472286516874,
4.063926925268054,
8.511558027538557
],
[
1.5355816740984563,
2.962758259544432,
3.644128987249973
],
[
2.3885995879515103,
2.7869914904567663,
7.9000262894118025
],
[
3.0081558013523493,
2.710358432530326,
1.550841608483546
],
[
3.8611737152054033,
2.5345916634426597,
5.806738910645376
],
[
0.4642831027869851,
1.433422997719038,
0.9393098703567908
],
[
4.8608819723350125,
1.31251428351286,
3.7986934653714255
],
[
4.241609646524305,
1.0622144441693349,
8.247979754951432
],
[
2.1708530413976126,
5.45420672079149,
3.3245458563802046
]
] |
[
[
5.292163547733456,
0,
0.006864711591817519
],
[
0.1045918415704032,
5.497349922987092,
0.11351552630353223
],
[
0,
0,
9.33048766
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.651
| 1.8436
| 0.063076
| 2
| 2
|
[
"F",
"O",
"V"
] |
mp-778404
|
mp-778404
|
Na2NiO2
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02490632
_cell_length_b 6.18836803
_cell_length_c 10.62102944
_cell_angle_alpha 90.00000832
_cell_angle_beta 91.80115433
_cell_angle_gamma 90.00001467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na8 Ni4 O8'
_cell_volume 395.80239600
_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 0.99997100 0.74998600 0.49999900 1
Na Na1 1 0.75002800 0.24998600 0.75000100 1
Na Na2 1 0.49998100 0.74998000 0.00001300 1
Na Na3 1 0.25001800 0.24998000 0.24998700 1
Na Na4 1 0.75002800 0.75001400 0.75000100 1
Na Na5 1 0.49998100 0.25002000 0.00001300 1
Na Na6 1 0.25001800 0.75002000 0.24998700 1
Na Na7 1 0.99997100 0.25001400 0.49999900 1
Ni Ni8 1 0.50003800 0.50000000 0.49993400 1
Ni Ni9 1 0.24996300 0.00000000 0.75006600 1
Ni Ni10 1 0.00015900 0.50000000 0.99998400 1
Ni Ni11 1 0.74984500 0.00000000 0.25001700 1
O O12 1 0.75065000 0.50000000 0.58357200 1
O O13 1 0.50069100 0.00000000 0.83357800 1
O O14 1 0.25079200 0.50000000 0.08361000 1
O O15 1 0.00058800 0.00000000 0.33355600 1
O O16 1 0.99935000 0.00000000 0.66642800 1
O O17 1 0.74941100 0.50000000 0.91644400 1
O O18 1 0.49920600 0.00000000 0.16638900 1
O O19 1 0.24930900 0.50000000 0.41642200 1
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37544232
_cell_length_b 4.37544232
_cell_length_c 10.33723875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na4 Ni2 O4'
_cell_volume 197.90122118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.25000000 1.0
Na Na1 1 0.00000000 0.50000000 0.25000000 1.0
Na Na2 1 0.00000000 0.50000000 0.75000000 1.0
Na Na3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.33287013 1.0
O O7 1 0.50000000 0.50000000 0.16712987 1.0
O O8 1 0.50000000 0.50000000 0.83287013 1.0
O O9 1 0.00000000 0.00000000 0.66712987 1.0
|
[
[
0.00017584606783002904,
4.641189385347374,
5.310520523305107
],
[
1.5053141839459026,
1.5470053703475113,
2.6079102149502518
],
[
3.0110804160006475,
4.641152255139193,
10.526204340623948
],
[
4.516339192470288,
1.5469682401393312,
7.823887633729336
],
[
1.5053149907461771,
4.641362659652214,
2.607910664286188
],
[
3.0110796093100918,
1.5472157748605313,
10.526203891349118
],
[
4.516339999289925,
4.641399789860394,
7.823888083076055
],
[
0.0001750393579120833,
1.5471786446523514,
5.310520074019494
],
[
3.0107367626693957,
3.0941840149998625,
5.216539251299914
],
[
4.516669995251827,
0,
2.5125232125149464
],
[
6.020972898428683,
3.0941840149998625,
-0.1891677085650589
],
[
1.5064157937038052,
0,
7.918220119455094
],
[
1.5015689471482268,
3.0941840149998625,
4.3756755353108
],
[
3.006803635899555,
0,
1.6730197129469222
],
[
4.511678622386366,
3.0941840149998625,
9.591129444531386
],
[
6.01838868388442,
0,
6.889064488723956
],
[
0.003914254226010005,
0,
3.54275494302715
],
[
1.509030117895959,
3.0941840149998625,
0.8399975963544978
],
[
3.0157462013235925,
0,
8.758972512208304
],
[
4.520609143951247,
3.0941840149998625,
6.056042561499735
]
] |
[
[
6.0219295784765645,
0,
-0.18936820389129216
],
[
0.0000016135101924622704,
6.188368029999725,
8.986215487261943e-7
],
[
0,
0,
10.62102944
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.309298
| 2.9454
| 0.041042
| 139
| 139
|
[
"Na",
"Ni",
"O"
] |
mp-1205686
|
mp-1205686
|
Ba2PrTaO6
|
# generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13020137
_cell_length_b 6.13020137
_cell_length_c 6.17994794
_cell_angle_alpha 59.97541409
_cell_angle_beta 59.97541409
_cell_angle_gamma 60.05792717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrTaO6
_chemical_formula_sum 'Ba2 Pr1 Ta1 O6'
_cell_volume 164.22808723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75128500 0.75128500 0.74474600 1
Ba Ba1 1 0.24871500 0.24871500 0.25525400 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.69941100 0.23679200 0.30437600 1
O O5 1 0.30058900 0.76320800 0.69562400 1
O O6 1 0.76320800 0.30058900 0.69562400 1
O O7 1 0.23679200 0.69941100 0.30437600 1
O O8 1 0.72856000 0.72856000 0.21127200 1
O O9 1 0.27144000 0.27144000 0.78872800 1
|
# generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61472000
_cell_length_b 6.13556800
_cell_length_c 6.17994794
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.30635005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrTaO6
_chemical_formula_sum 'Ba4 Pr2 Ta2 O12'
_cell_volume 328.45617456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75128500 0.00000000 0.25525400 1.0
Ba Ba1 1 0.74871500 0.50000000 0.74474600 1.0
Ba Ba2 1 0.25128500 0.50000000 0.25525400 1.0
Ba Ba3 1 0.24871500 0.00000000 0.74474600 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.46810150 0.76869050 0.69562400 1.0
O O9 1 0.03189850 0.73130950 0.30437600 1.0
O O10 1 0.53189850 0.76869050 0.30437600 1.0
O O11 1 0.96810150 0.73130950 0.69562400 1.0
O O12 1 0.22856000 0.50000000 0.78872800 1.0
O O13 1 0.27144000 0.00000000 0.21127200 1.0
O O14 1 0.96810150 0.26869050 0.69562400 1.0
O O15 1 0.53189850 0.23130950 0.30437600 1.0
O O16 1 0.03189850 0.26869050 0.30437600 1.0
O O17 1 0.46810150 0.23130950 0.69562400 1.0
O O18 1 0.72856000 0.00000000 0.78872800 1.0
O O19 1 0.77144000 0.50000000 0.21127200 1.0
|
[
[
1.7646057291107042,
1.2452795930849119,
3.072973486307291
],
[
0.029377319607996367,
3.761574006757927,
0.02084107724386471
],
[
0,
0,
0
],
[
-1.7684551817749714,
2.5034267999214195,
3.0602598731914585
],
[
1.8217525768614837,
1.505005116723159,
0.22510609607533466
],
[
-0.027769528142783315,
3.5018484831196797,
2.868708467475821
],
[
4.473193240110665,
1.185582877613985,
1.2572119349212258
],
[
-2.6792101913919635,
3.821270722228853,
1.836602628629929
],
[
4.050085268357268,
1.3590603411413402,
-1.5534504822984458
],
[
-2.256102219638568,
3.6477932587014985,
4.647265045849602
]
] |
[
[
5.330893412268645,
0,
-3.026705182831762
],
[
-3.536910363549945,
5.006853599842839,
-0.03241830815578164
],
[
0,
0,
6.1529380545387005
]
] |
[
56,
56,
59,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.475531
| 3.4939
| 0
| 12
| 12
|
[
"Ba",
"O",
"Pr",
"Ta"
] |
mp-2221
|
mp-2221
|
Zr2Ag
|
# generated using pymatgen
data_Zr2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52066175
_cell_length_b 6.52066175
_cell_length_c 6.52066175
_cell_angle_alpha 151.02991885
_cell_angle_beta 151.02991885
_cell_angle_gamma 41.43166340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ag
_chemical_formula_sum 'Zr2 Ag1'
_cell_volume 64.89770918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66353200 0.66353200 0.00000000 1
Zr Zr1 1 0.33646800 0.33646800 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26199000
_cell_length_b 3.26199000
_cell_length_c 12.19815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ag
_chemical_formula_sum 'Zr4 Ag2'
_cell_volume 129.79541848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.83646800 1.0
Zr Zr1 1 0.00000000 0.00000000 0.66353200 1.0
Zr Zr2 1 0.00000000 0.00000000 0.33646800 1.0
Zr Zr3 1 0.50000000 0.50000000 0.16353200 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.9557731767847637,
2.0909615246728137,
1.0499056183936244
],
[
0.9917458227280914,
1.0602979845487668,
3.83893114621249
],
[
0,
0,
0
]
] |
[
[
3.158301057668118,
0,
-0.8159124925842024
],
[
-0.21078205815526319,
3.1512595092215805,
-0.8159124928096834
],
[
0,
0,
6.52066175
]
] |
[
40,
40,
47
] |
[
1,
1,
1
] | -0.105825
| 0
| 0
| 139
| 139
|
[
"Zr",
"Ag"
] |
mp-8945
|
mp-8945
|
YSnF7
|
# generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78755400
_cell_length_b 6.04903100
_cell_length_c 8.27261444
_cell_angle_alpha 76.80907510
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnF7
_chemical_formula_sum 'Y2 Sn2 F14'
_cell_volume 281.97521264
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75363100 0.15426000 0.81101800 1
Y Y1 1 0.25363100 0.84574000 0.18898200 1
Sn Sn2 1 0.75994600 0.31480500 0.27410300 1
Sn Sn3 1 0.25994600 0.68519500 0.72589700 1
F F4 1 0.47165100 0.02762400 0.98720300 1
F F5 1 0.97165100 0.97237600 0.01279700 1
F F6 1 0.49214900 0.43655500 0.73596600 1
F F7 1 0.99214900 0.56344500 0.26403400 1
F F8 1 0.75556200 0.27218800 0.51979400 1
F F9 1 0.25556200 0.72781200 0.48020600 1
F F10 1 0.01673800 0.44281200 0.74291800 1
F F11 1 0.51673800 0.55718800 0.25708200 1
F F12 1 0.52693800 0.90244300 0.70514400 1
F F13 1 0.02693800 0.09755700 0.29485600 1
F F14 1 0.52382100 0.06814200 0.29637900 1
F F15 1 0.02382100 0.93185800 0.70362100 1
F F16 1 0.76146400 0.36930900 0.02749100 1
F F17 1 0.26146400 0.63069100 0.97250900 1
|
# generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04903100
_cell_length_b 5.78755400
_cell_length_c 8.27261444
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.19092490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnF7
_chemical_formula_sum 'Y2 Sn2 F14'
_cell_volume 281.97521258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84574000 0.24636900 0.81101800 1.0
Y Y1 1 0.15426000 0.74636900 0.18898200 1.0
Sn Sn2 1 0.68519500 0.24005400 0.27410300 1.0
Sn Sn3 1 0.31480500 0.74005400 0.72589700 1.0
F F4 1 0.97237600 0.52834900 0.98720300 1.0
F F5 1 0.02762400 0.02834900 0.01279700 1.0
F F6 1 0.56344500 0.50785100 0.73596600 1.0
F F7 1 0.43655500 0.00785100 0.26403400 1.0
F F8 1 0.72781200 0.24443800 0.51979400 1.0
F F9 1 0.27218800 0.74443800 0.48020600 1.0
F F10 1 0.55718800 0.98326200 0.74291800 1.0
F F11 1 0.44281200 0.48326200 0.25708200 1.0
F F12 1 0.09755700 0.47306200 0.70514400 1.0
F F13 1 0.90244300 0.97306200 0.29485600 1.0
F F14 1 0.93185800 0.47617900 0.29637900 1.0
F F15 1 0.06814200 0.97617900 0.70362100 1.0
F F16 1 0.63069100 0.23853600 0.02749100 1.0
F F17 1 0.36930900 0.73853600 0.97250900 1.0
|
[
[
1.4258738914259994,
4.980924562204032,
5.541806209768413
],
[
4.319650891426001,
0.9085031132092531,
1.3504395493940877
],
[
1.389325487915999,
4.035406396054806,
1.3217267175808685
],
[
4.283102487916,
1.8540212793584794,
5.5705190415816315
],
[
3.0578483683459994,
5.726738125307669,
6.824512416613275
],
[
0.1640713683459991,
0.1626895501056165,
0.0677333425492249
],
[
2.939215086454,
3.3183685765732385,
5.310601127574555
],
[
0.045438086454000146,
2.5710590988400472,
1.581644631587945
],
[
1.414698124652,
4.2863961352978945,
3.2954064598876562
],
[
4.308475124651999,
1.6030315401153914,
3.596839299274843
],
[
5.690681921148,
3.281518427608178,
5.376749309997434
],
[
2.7969049211479997,
2.607909247805108,
1.5154964491650644
],
[
2.737871870348,
0.5745548957302933,
5.698719809282896
],
[
5.631648870348,
5.314872779682992,
1.1935259498796034
],
[
2.755911676166,
5.488110294755273,
1.1655215969248882
],
[
5.649688676166,
0.4013173806580123,
5.726724162237612
],
[
1.3805399809439989,
3.71440903003408,
-0.6431636601160442
],
[
4.2743169809440005,
2.1750186453792053,
7.535409419278544
]
] |
[
[
5.787554,
0,
3.5438547404962303e-16
],
[
-3.606234375752359e-16,
5.889427675413286,
-1.380368680837501
],
[
0,
0,
8.27261444
]
] |
[
39,
39,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.552017
| 4.7737
| 0.003657
| 4
| 4
|
[
"F",
"Sn",
"Y"
] |
mp-568565
|
mp-568565
|
CrAs
|
# generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64337945
_cell_length_b 3.64337945
_cell_length_c 5.63395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAs
_chemical_formula_sum 'Cr2 As2'
_cell_volume 64.76686234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1
As As2 1 0.33333300 0.66666700 0.25000000 1
As As3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64337945
_cell_length_b 3.64337945
_cell_length_c 5.63395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAs
_chemical_formula_sum 'Cr2 As2'
_cell_volume 64.76685584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
As As2 1 0.33333333 0.66666667 0.25000000 1.0
As As3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.8169775
],
[
1.8216900003482985,
1.0517530001179147,
4.225466250000001
],
[
-5.789213553244686e-16,
2.1035060002358303,
1.4084887500000012
]
] |
[
[
3.6433800006965966,
0,
1.0320855556429646e-15
],
[
-1.8216900003482992,
3.155259000353745,
2.230926490760872e-16
],
[
0,
0,
5.633955
]
] |
[
24,
24,
33,
33
] |
[
1,
1,
1
] | -0.177694
| 0
| 0.01342
| 194
| 194
|
[
"Cr",
"As"
] |
mp-3186
|
mp-3186
|
TbB2Ru3
|
# generated using pymatgen
data_TbB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51508773
_cell_length_b 5.51508773
_cell_length_c 3.04049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999676
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2Ru3
_chemical_formula_sum 'Tb1 B2 Ru3'
_cell_volume 80.09019691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51508773
_cell_length_b 5.51508773
_cell_length_c 3.04049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2Ru3
_chemical_formula_sum 'Tb1 B2 Ru3'
_cell_volume 80.09019430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.2190689125290911e-15,
3.184137489476851,
-1.8005872936201832e-7
],
[
3.0404920000000004,
1.5920687447384256,
2.757543774970635
],
[
1.5202460000000009,
2.3881031171076383,
1.3787717974559528
],
[
1.5202460000000004,
2.3881031171076383,
-1.378772067544047
],
[
1.5202460000000018,
4.776206234215276,
-2.700880936679084e-7
]
] |
[
[
3.040492,
0,
1.861764397816567e-16
],
[
1.8286033687936368e-15,
4.776206234215277,
-2.757544135088094
],
[
0,
0,
5.515087729999999
]
] |
[
65,
5,
5,
44,
44,
44
] |
[
1,
1,
1
] | -0.467888
| 0
| 0
| 191
| 191
|
[
"Tb",
"B",
"Ru"
] |
mp-20495
|
mp-20495
|
Na2CO3
|
# generated using pymatgen
data_Na2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27320209
_cell_length_b 5.27320209
_cell_length_c 6.40156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000118
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CO3
_chemical_formula_sum 'Na4 C2 O6'
_cell_volume 154.15786455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Na Na1 1 0.66666700 0.33333300 0.75000000 1
Na Na2 1 0.00000000 0.00000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.66666700 0.33333300 0.25000000 1
C C5 1 0.33333300 0.66666700 0.75000000 1
O O6 1 0.80901600 0.61803200 0.25000000 1
O O7 1 0.19098400 0.38196800 0.75000000 1
O O8 1 0.19098400 0.80901600 0.75000000 1
O O9 1 0.38196800 0.19098400 0.25000000 1
O O10 1 0.80901600 0.19098400 0.25000000 1
O O11 1 0.61803200 0.80901600 0.75000000 1
|
# generated using pymatgen
data_Na2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27320209
_cell_length_b 5.27320209
_cell_length_c 6.40156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CO3
_chemical_formula_sum 'Na4 C2 O6'
_cell_volume 154.15786615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Na Na1 1 0.66666667 0.33333333 0.75000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.66666667 0.33333333 0.25000000 1.0
C C5 1 0.33333333 0.66666667 0.75000000 1.0
O O6 1 0.80901600 0.61803200 0.25000000 1.0
O O7 1 0.19098400 0.38196800 0.75000000 1.0
O O8 1 0.19098400 0.80901600 0.75000000 1.0
O O9 1 0.38196800 0.19098400 0.25000000 1.0
O O10 1 0.80901600 0.19098400 0.25000000 1.0
O O11 1 0.61803200 0.80901600 0.75000000 1.0
|
[
[
2.6366009979743916,
1.5222423321264813,
4.801174500000001
],
[
3.1961844274839247e-16,
3.0444846642529626,
1.6003915000000006
],
[
0,
0,
3.200783
],
[
0,
0,
0
],
[
3.1961844274839247e-16,
3.0444846642529626,
4.801174500000001
],
[
2.6366009979743916,
1.5222423321264813,
1.600391500000001
],
[
-1.1259551829829677,
3.6945552077029125,
4.8011745
],
[
3.762556180957359,
0.8721717886765316,
1.6003915000000013
],
[
2.636600997974391,
2.8223834190263806,
1.6003915000000013
],
[
1.1259551829829673,
3.694555207702912,
4.801174500000001
],
[
5.07273046169837e-16,
1.7443435773530638,
4.8011745
],
[
1.510645814991423,
0.8721717886765317,
1.6003915000000006
]
] |
[
[
5.273201995948782,
0,
1.4937765511601395e-15
],
[
-2.636600997974391,
4.566726996379444,
3.2289050303878166e-16
],
[
0,
0,
6.401566
]
] |
[
11,
11,
11,
11,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.059435
| 3.1529
| 0.020257
| 194
| 194
|
[
"Na",
"C",
"O"
] |
mp-1222093
|
mp-1222093
|
Mg6Sn2Ge
|
# generated using pymatgen
data_Mg6Sn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73145592
_cell_length_b 4.73145592
_cell_length_c 11.52025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Sn2Ge
_chemical_formula_sum 'Mg6 Sn2 Ge1'
_cell_volume 223.34813254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.24378200 1
Mg Mg1 1 0.33333300 0.66666700 0.92184900 1
Mg Mg2 1 0.66666700 0.33333300 0.58399300 1
Mg Mg3 1 0.66666700 0.33333300 0.07815100 1
Mg Mg4 1 0.00000000 0.00000000 0.75621800 1
Mg Mg5 1 0.33333300 0.66666700 0.41600700 1
Sn Sn6 1 0.33333300 0.66666700 0.66832800 1
Sn Sn7 1 0.66666700 0.33333300 0.33167200 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg6Sn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73145592
_cell_length_b 4.73145592
_cell_length_c 11.52025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Sn2Ge
_chemical_formula_sum 'Mg6 Sn2 Ge1'
_cell_volume 223.34813005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.24378200 1.0
Mg Mg1 1 0.33333333 0.66666667 0.92184900 1.0
Mg Mg2 1 0.66666667 0.33333333 0.58399300 1.0
Mg Mg3 1 0.66666667 0.33333333 0.07815100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.75621800 1.0
Mg Mg5 1 0.33333333 0.66666667 0.41600700 1.0
Sn Sn6 1 0.33333333 0.66666667 0.66832800 1.0
Sn Sn7 1 0.66666667 0.33333333 0.33167200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
8.711824195590001
],
[
2.365728000048921,
1.3658536668280055,
0.9003194485050007
],
[
-2.7069309760294842e-17,
2.731707333656011,
4.792506721785001
],
[
-2.7069309760294842e-17,
2.731707333656011,
10.619935551495
],
[
0,
0,
2.808430804410001
],
[
2.365728000048921,
1.3658536668280055,
6.727748278215001
],
[
2.365728000048921,
1.3658536668280055,
3.8209460163600006
],
[
-2.7069309760294842e-17,
2.731707333656011,
7.699308983640002
],
[
0,
0,
0
]
] |
[
[
4.731456000097842,
0,
1.3403124005532124e-15
],
[
-2.365728000048921,
4.097561000484016,
2.8971811738673974e-16
],
[
0,
0,
11.520255
]
] |
[
12,
12,
12,
12,
12,
12,
50,
50,
32
] |
[
1,
1,
1
] | -0.196374
| 0
| 0.017999
| 164
| 164
|
[
"Ge",
"Mg",
"Sn"
] |
mp-756203
|
mp-756203
|
Li(WO3)2
|
# generated using pymatgen
data_Li(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56812905
_cell_length_b 6.56812905
_cell_length_c 6.56812905
_cell_angle_alpha 109.85308285
_cell_angle_beta 109.41294217
_cell_angle_gamma 109.14841985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(WO3)2
_chemical_formula_sum 'Li2 W4 O12'
_cell_volume 218.11541646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
W W2 1 0.00000000 0.50000000 0.00000000 1
W W3 1 0.00000000 0.00000000 0.50000000 1
W W4 1 0.50000000 0.00000000 0.00000000 1
W W5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.20115200 0.29472300 0.49587400 1
O O7 1 0.08018500 0.79027200 0.28991400 1
O O8 1 0.20115200 0.70527700 0.90642900 1
O O9 1 0.29332000 0.49438500 0.20106500 1
O O10 1 0.50035800 0.79027200 0.71008600 1
O O11 1 0.29332000 0.09225400 0.79893500 1
O O12 1 0.70668000 0.90774600 0.20106500 1
O O13 1 0.49964200 0.20972800 0.28991400 1
O O14 1 0.70668000 0.50561500 0.79893500 1
O O15 1 0.79884800 0.29472300 0.09357100 1
O O16 1 0.91981500 0.20972800 0.71008600 1
O O17 1 0.79884800 0.70527700 0.50412600 1
|
# generated using pymatgen
data_Li(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54843800
_cell_length_b 7.58967600
_cell_length_c 7.61440600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(WO3)2
_chemical_formula_sum 'Li4 W8 O24'
_cell_volume 436.23083341
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
W W4 1 0.25000000 0.75000000 0.25000000 1.0
W W5 1 0.25000000 0.25000000 0.75000000 1.0
W W6 1 0.75000000 0.25000000 0.25000000 1.0
W W7 1 0.25000000 0.25000000 0.25000000 1.0
W W8 1 0.75000000 0.25000000 0.75000000 1.0
W W9 1 0.75000000 0.75000000 0.25000000 1.0
W W10 1 0.25000000 0.75000000 0.75000000 1.0
W W11 1 0.75000000 0.75000000 0.75000000 1.0
O O12 1 0.29472250 0.20115150 0.00000000 1.0
O O13 1 0.50000000 0.78991350 0.29027150 1.0
O O14 1 0.70527750 0.20115150 0.00000000 1.0
O O15 1 0.20106500 0.00000000 0.29332000 1.0
O O16 1 0.50000000 0.21008650 0.29027150 1.0
O O17 1 0.29893500 0.50000000 0.79332000 1.0
O O18 1 0.20106500 0.00000000 0.70668000 1.0
O O19 1 0.00000000 0.28991350 0.20972850 1.0
O O20 1 0.29893500 0.50000000 0.20668000 1.0
O O21 1 0.79472250 0.29884850 0.50000000 1.0
O O22 1 0.00000000 0.71008650 0.20972850 1.0
O O23 1 0.20527750 0.29884850 0.50000000 1.0
O O24 1 0.79472250 0.70115150 0.50000000 1.0
O O25 1 0.00000000 0.28991350 0.79027150 1.0
O O26 1 0.20527750 0.70115150 0.50000000 1.0
O O27 1 0.70106500 0.50000000 0.79332000 1.0
O O28 1 0.00000000 0.71008650 0.79027150 1.0
O O29 1 0.79893500 0.00000000 0.29332000 1.0
O O30 1 0.70106500 0.50000000 0.20668000 1.0
O O31 1 0.50000000 0.78991350 0.70972850 1.0
O O32 1 0.79893500 0.00000000 0.70668000 1.0
O O33 1 0.29472250 0.79884850 0.00000000 1.0
O O34 1 0.50000000 0.21008650 0.70972850 1.0
O O35 1 0.70527750 0.79884850 0.00000000 1.0
|
[
[
3.088881189821335,
4.606243071306129e-16,
2.1687651016296754
],
[
4.628297618882995,
2.6877167057250966,
-0.023761163818803697
],
[
-1.5494647607596748,
2.6877167057250966,
-1.0772268420781532
],
[
1.5394164290616599,
2.687716705725097,
1.0915382595515222
],
[
3.0788328581233206,
5.375433411450193,
-1.1009880058969568
],
[
3.088881189821335,
5.508455438322399e-16,
-1.1152994233703246
],
[
0.6387938880635299,
4.294159605303576,
1.7867708747793425
],
[
2.8361683995825664,
2.689641110886396,
2.5286867632887886
],
[
-1.8975142467811457,
4.294154229870165,
0.005978316633884039
],
[
4.026652579527761,
1.576722128246571,
-1.8081050987497183
],
[
1.5425290399191747,
0.43103450353054634,
4.371169623429874
],
[
0.333156884540319,
1.5767167528131605,
2.166746923081298
],
[
2.745675973583001,
3.7987166586370344,
0.016329596021746006
],
[
1.5363038182041462,
4.944398907919648,
-2.1880931043268297
],
[
-0.9478197214044409,
3.7987112832036236,
3.9911816178527633
],
[
4.976347104904466,
1.0812791815800296,
2.1770982024691587
],
[
0.24266445854075372,
2.685792300563798,
-0.3456102441857433
],
[
2.440038970059791,
1.0812738061466192,
0.39630564432370186
]
] |
[
[
6.177762379642671,
0,
-2.2305988467406497
],
[
-3.09892952151935,
5.375433411450193,
-2.1544536841563064
],
[
0,
0,
6.56812905
]
] |
[
3,
3,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.190927
| 0
| 0.035279
| 71
| 71
|
[
"Li",
"O",
"W"
] |
mp-862361
|
mp-862361
|
Sc2NiOs
|
# generated using pymatgen
data_Sc2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52541835
_cell_length_b 4.52541835
_cell_length_c 4.52541835
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiOs
_chemical_formula_sum 'Sc2 Ni1 Os1'
_cell_volume 65.53317380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39990801
_cell_length_b 6.39990801
_cell_length_c 6.39990801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiOs
_chemical_formula_sum 'Sc8 Ni4 Os4'
_cell_volume 262.13269594
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.919127253852258,
2.7712414575319437,
6.788127524999998
],
[
1.306375751284086,
0.923747152510648,
2.2627091749999995
],
[
2.612751502568172,
1.847494305021296,
4.525418349999998
],
[
0,
0,
0
]
] |
[
[
3.9191272538522584,
0,
2.2627091749999995
],
[
1.3063757512840855,
3.694988610042592,
2.2627091749999995
],
[
0,
0,
4.52541835
]
] |
[
21,
21,
28,
76
] |
[
1,
1,
1
] | -0.49747
| 0
| 0
| 225
| 225
|
[
"Sc",
"Ni",
"Os"
] |
mp-759835
|
mp-759835
|
CeMgAu
|
# generated using pymatgen
data_CeMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68445007
_cell_length_b 7.68445007
_cell_length_c 4.23295900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000064
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgAu
_chemical_formula_sum 'Ce3 Mg3 Au3'
_cell_volume 216.47127621
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58409300 0.00000000 1
Ce Ce1 1 0.41590700 0.41590700 0.00000000 1
Ce Ce2 1 0.58409300 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.24179700 0.50000000 1
Mg Mg4 1 0.24179700 0.00000000 0.50000000 1
Mg Mg5 1 0.75820300 0.75820300 0.50000000 1
Au Au6 1 0.33333300 0.66666700 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
Au Au8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_CeMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68445007
_cell_length_b 7.68445007
_cell_length_c 4.23295900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgAu
_chemical_formula_sum 'Ce3 Mg3 Au3'
_cell_volume 216.47127736
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58409300 0.00000000 1.0
Ce Ce1 1 0.41590700 0.41590700 0.00000000 1.0
Ce Ce2 1 0.58409300 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24179700 0.50000000 1.0
Mg Mg4 1 0.24179700 0.00000000 0.50000000 1.0
Mg Mg5 1 0.75820300 0.75820300 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
Au Au8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.547885260193043e-15,
6.654928931815043,
0.6462085340727811
],
[
4.232959000000002,
3.8870974045706435,
-2.244216703948958
],
[
4.232959000000001,
2.7678315272444,
1.5980083185487217
],
[
2.1164795000000027,
6.654928931815043,
-1.9841479870879377
],
[
2.116479500000002,
5.045787080888961,
2.9131866045740895
],
[
2.1164795000000005,
1.6091418509260829,
-0.9290384688136075
],
[
2.116479500000002,
4.436619287876696,
4.955751411576854e-8
],
[
0,
0,
0
],
[
2.116479500000001,
2.218309643938348,
3.8422250597787575
]
] |
[
[
4.232959,
0,
2.5919398451359906e-16
],
[
2.547885260193043e-15,
6.654928931815043,
-3.8422249606637275
],
[
0,
0,
7.68445007
]
] |
[
58,
58,
58,
12,
12,
12,
79,
79,
79
] |
[
1,
1,
1
] | -0.552136
| 0
| 0
| 189
| 189
|
[
"Au",
"Ce",
"Mg"
] |
mp-1187844
|
mp-1187844
|
Zr3Pb
|
# generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74935320
_cell_length_b 5.74935320
_cell_length_c 5.74935320
_cell_angle_alpha 134.99247542
_cell_angle_beta 134.99247542
_cell_angle_gamma 65.54189119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Pb
_chemical_formula_sum 'Zr3 Pb1'
_cell_volume 93.63709730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Zr Zr1 1 0.25000000 0.75000000 0.50000000 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40106200
_cell_length_b 4.40106200
_cell_length_c 9.66858601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Pb
_chemical_formula_sum 'Zr6 Pb2'
_cell_volume 187.27419502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.75000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr3 1 0.00000000 0.50000000 0.25000000 1.0
Zr Zr4 1 0.50000000 0.00000000 0.25000000 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.874989313046763,
1.0014008206568625,
1.1901960962847986
],
[
0.4930869290305989,
3.0042024619705874,
1.1901960957937352
],
[
1.684038121038681,
2.002801641313725,
-1.6844805039607336
],
[
0,
0,
0
]
] |
[
[
4.065940505054845,
0,
-1.6844805034696704
],
[
-0.6978642629774833,
4.00560328262745,
-1.6844805044517968
],
[
0,
0,
5.749353200000001
]
] |
[
40,
40,
40,
82
] |
[
1,
1,
1
] | -0.139044
| 0
| 0
| 139
| 139
|
[
"Pb",
"Zr"
] |
mp-556609
|
mp-556609
|
KSb(PS3)2
|
# generated using pymatgen
data_KSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87765200
_cell_length_b 6.76063400
_cell_length_c 9.90608372
_cell_angle_alpha 87.60755304
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb(PS3)2
_chemical_formula_sum 'K2 Sb2 P4 S12'
_cell_volume 527.11756636
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44574900 0.69473700 0.49244700 1
K K1 1 0.94574900 0.30526300 0.50755300 1
Sb Sb2 1 0.73689200 0.81460700 0.01803000 1
Sb Sb3 1 0.23689200 0.18539300 0.98197000 1
P P4 1 0.93274000 0.79565200 0.30191500 1
P P5 1 0.64907100 0.30640100 0.82865000 1
P P6 1 0.14907100 0.69359900 0.17135000 1
P P7 1 0.43274000 0.20434800 0.69808500 1
S S8 1 0.35913700 0.95004500 0.80743900 1
S S9 1 0.03527400 0.67308400 0.98167300 1
S S10 1 0.24931500 0.40805000 0.73088400 1
S S11 1 0.53527400 0.32691600 0.01832700 1
S S12 1 0.83627300 0.09313200 0.82989700 1
S S13 1 0.33627300 0.90686800 0.17010300 1
S S14 1 0.74931500 0.59195000 0.26911600 1
S S15 1 0.85913700 0.04995500 0.19256100 1
S S16 1 0.51371700 0.17412600 0.51164100 1
S S17 1 0.73498300 0.56670200 0.75277400 1
S S18 1 0.01371700 0.82587400 0.48835900 1
S S19 1 0.23498300 0.43329800 0.24722600 1
|
# generated using pymatgen
data_KSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76063400
_cell_length_b 7.87765200
_cell_length_c 9.90608372
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.39244696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb(PS3)2
_chemical_formula_sum 'K2 Sb2 P4 S12'
_cell_volume 527.11756635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69473700 0.55425100 0.50755300 1.0
K K1 1 0.30526300 0.05425100 0.49244700 1.0
Sb Sb2 1 0.81460700 0.26310800 0.98197000 1.0
Sb Sb3 1 0.18539300 0.76310800 0.01803000 1.0
P P4 1 0.79565200 0.06726000 0.69808500 1.0
P P5 1 0.30640100 0.35092900 0.17135000 1.0
P P6 1 0.69359900 0.85092900 0.82865000 1.0
P P7 1 0.20434800 0.56726000 0.30191500 1.0
S S8 1 0.95004500 0.64086300 0.19256100 1.0
S S9 1 0.67308400 0.96472600 0.01832700 1.0
S S10 1 0.40805000 0.75068500 0.26911600 1.0
S S11 1 0.32691600 0.46472600 0.98167300 1.0
S S12 1 0.09313200 0.16372700 0.17010300 1.0
S S13 1 0.90686800 0.66372700 0.82989700 1.0
S S14 1 0.59195000 0.25068500 0.73088400 1.0
S S15 1 0.04995500 0.14086300 0.80743900 1.0
S S16 1 0.17412600 0.48628300 0.48835900 1.0
S S17 1 0.56670200 0.26501700 0.24722600 1.0
S S18 1 0.82587400 0.98628300 0.51164100 1.0
S S19 1 0.43329800 0.76501700 0.75277400 1.0
|
[
[
4.692768523970416,
3.5114555013480007,
4.831796943646989
],
[
2.0619725132428255,
7.450281501348001,
4.792071252075233
],
[
5.502459332101168,
5.804978737584001,
9.497582288943052
],
[
1.2522817051120743,
1.866152737584,
0.12628590677917095
],
[
5.374423215740789,
7.34780112648,
6.690743107353538
],
[
2.0696594085431737,
5.113155461292001,
1.6109363265677648
],
[
4.6850816286700665,
1.174329461292,
8.012931869154457
],
[
1.3803178214724512,
3.40897512648,
2.9331250883686852
],
[
6.417307948699255,
2.8291563063240006,
1.639407939444438
],
[
4.546508116291638,
0.277876296648,
-0.008405957606544346
],
[
2.7562720802348633,
1.9640168083800005,
2.550727581709973
],
[
2.208232920921604,
4.216702296648,
9.632274153328765
],
[
0.6290825422777432,
6.587867670996,
1.6587712628161213
],
[
6.1256584949354975,
2.6490416709960005,
7.9650969329061
],
[
3.9984689569783782,
5.902842808380001,
7.0731406140122495
],
[
0.33743308851398707,
6.767982306324002,
7.984460256277784
],
[
1.1761760378457926,
4.046883752484,
4.788584079035088
],
[
3.8279252552708183,
5.789940299916002,
2.289109351721454
],
[
5.578564999367448,
0.108057752484,
4.835284116687134
],
[
2.9268157819424236,
1.851114299916,
7.334758844000768
]
] |
[
[
6.7547410372132415,
0,
-0.28221552427777835
],
[
-4.823670653298373e-16,
7.877652,
4.823670653298373e-16
],
[
0,
0,
9.90608372
]
] |
[
19,
19,
51,
51,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.777875
| 2.2731
| 0
| 4
| 4
|
[
"K",
"Sb",
"P",
"S"
] |
mp-981935
|
mp-981935
|
Li5Mg
|
# generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85294313
_cell_length_b 5.85294313
_cell_length_c 5.85294381
_cell_angle_alpha 53.53995579
_cell_angle_beta 53.53995579
_cell_angle_gamma 53.53995986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 120.34949307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16741300 0.83258700 0.50000000 1
Li Li1 1 0.50000000 0.16741300 0.83258700 1
Li Li2 1 0.83258700 0.50000000 0.16741300 1
Li Li3 1 0.33325300 0.33325300 0.33325300 1
Li Li4 1 0.66674700 0.66674700 0.66674700 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27244597
_cell_length_b 5.27244597
_cell_length_c 14.99721489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li15 Mg3'
_cell_volume 361.04848020
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00074633 0.66666667 0.16666667 1.0
Li Li1 1 0.33333333 0.33407967 0.16666667 1.0
Li Li2 1 0.66592033 0.99925367 0.16666667 1.0
Li Li3 1 0.00000000 0.00000000 0.33325300 1.0
Li Li4 1 0.66666667 0.33333333 0.00008033 1.0
Li Li5 1 0.66741300 0.00000000 0.50000000 1.0
Li Li6 1 0.00000000 0.66741300 0.50000000 1.0
Li Li7 1 0.33258700 0.33258700 0.50000000 1.0
Li Li8 1 0.66666667 0.33333333 0.66658633 1.0
Li Li9 1 0.33333333 0.66666667 0.33341367 1.0
Li Li10 1 0.33407967 0.33333333 0.83333333 1.0
Li Li11 1 0.66666667 0.00074633 0.83333333 1.0
Li Li12 1 0.99925367 0.66592033 0.83333333 1.0
Li Li13 1 0.33333333 0.66666667 0.99991967 1.0
Li Li14 1 0.00000000 0.00000000 0.66674700 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
|
[
[
4.213037099054209,
0.731277347903063,
5.3012336473461765
],
[
1.6654068655027832,
2.1840518594824276,
4.511418763744487
],
[
3.814592043342237,
3.636826371061791,
6.091048530947863
],
[
2.1534888858269614,
1.4556836686561947,
1.58420350930239
],
[
4.308535119439192,
2.9124200503086604,
9.018263785389962
],
[
0,
0,
0
]
] |
[
[
4.707355179638091,
0,
2.374761742346176
],
[
1.754668825628063,
4.368103718964855,
2.374761742346176
],
[
0,
0,
5.85294381
]
] |
[
3,
3,
3,
3,
3,
12
] |
[
1,
1,
1
] | -0.022567
| 0
| 0
| 155
| 155
|
[
"Li",
"Mg"
] |
mp-7632
|
mp-7632
|
NiMoP
|
# generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP
_chemical_formula_sum 'Ni3 Mo3 P3'
_cell_volume 111.41092145
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74903700 0.74903700 0.00000000 1
Ni Ni1 1 0.25096300 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.25096300 0.00000000 1
Mo Mo3 1 0.00000000 0.58617400 0.50000000 1
Mo Mo4 1 0.58617400 0.00000000 0.50000000 1
Mo Mo5 1 0.41382600 0.41382600 0.50000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP
_chemical_formula_sum 'Ni3 Mo3 P3'
_cell_volume 111.41092355
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74903700 0.74903700 0.00000000 1.0
Ni Ni1 1 0.25096300 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.25096300 0.00000000 1.0
Mo Mo3 1 0.00000000 0.58617400 0.50000000 1.0
Mo Mo4 1 0.58617400 0.00000000 0.50000000 1.0
Mo Mo5 1 0.41382600 0.41382600 0.50000000 1.0
P P6 1 0.00000000 0.00000000 0.50000000 1.0
P P7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
4.873760252714147e-16,
1.2729979885381542,
5.1221984550050115
],
[
1.4546474015740352e-15,
3.7994548771757337,
2.193616453494096
],
[
1.94202342684545e-15,
5.072452865713888,
-1.458650433328732
],
[
1.8749615,
4.866017598039526e-17,
3.43331734432384
],
[
1.8749615000000008,
2.099112879606915,
1.2119234730509278
],
[
1.874961500000001,
2.9733399861069727,
4.14050558021042
],
[
1.8749615,
0,
1.14808279974976e-16
],
[
6.473411422818165e-16,
1.6908176219046291,
2.9285821325283954
],
[
1.2946822845636335e-15,
3.381635243809259,
1.0505679160208792e-7
]
] |
[
[
3.749923,
0,
2.29616559949952e-16
],
[
1.94202342684545e-15,
5.072452865713888,
-2.928581922414812
],
[
0,
0,
5.85716416
]
] |
[
28,
28,
28,
42,
42,
42,
15,
15,
15
] |
[
1,
1,
1
] | -0.558124
| 0
| 0
| 189
| 189
|
[
"Ni",
"Mo",
"P"
] |
mp-20589
|
mp-20589
|
MoO3
|
# generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76102500
_cell_length_b 3.96930400
_cell_length_c 14.42544600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 215.35245717
_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
Mo Mo0 1 0.25000000 0.92411500 0.60248700 1
Mo Mo1 1 0.75000000 0.42411500 0.89751300 1
Mo Mo2 1 0.25000000 0.57588500 0.10248700 1
Mo Mo3 1 0.75000000 0.07588500 0.39751300 1
O O4 1 0.75000000 0.97828000 0.91163100 1
O O5 1 0.25000000 0.47828000 0.58836900 1
O O6 1 0.25000000 0.02172000 0.08836900 1
O O7 1 0.75000000 0.52172000 0.41163100 1
O O8 1 0.75000000 0.46301200 0.78020300 1
O O9 1 0.25000000 0.96301200 0.71979700 1
O O10 1 0.75000000 0.03698800 0.28020300 1
O O11 1 0.25000000 0.53698800 0.21979700 1
O O12 1 0.25000000 0.49603900 0.93501600 1
O O13 1 0.25000000 0.00396100 0.43501600 1
O O14 1 0.75000000 0.50396100 0.06498400 1
O O15 1 0.75000000 0.99603900 0.56498400 1
|
# generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76102500
_cell_length_b 3.96930400
_cell_length_c 14.42544600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO3
_chemical_formula_sum 'Mo4 O12'
_cell_volume 215.35245717
_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
Mo Mo0 1 0.25000000 0.92411500 0.60248700 1.0
Mo Mo1 1 0.75000000 0.42411500 0.89751300 1.0
Mo Mo2 1 0.25000000 0.57588500 0.10248700 1.0
Mo Mo3 1 0.75000000 0.07588500 0.39751300 1.0
O O4 1 0.75000000 0.97828000 0.91163100 1.0
O O5 1 0.25000000 0.47828000 0.58836900 1.0
O O6 1 0.25000000 0.02172000 0.08836900 1.0
O O7 1 0.75000000 0.52172000 0.41163100 1.0
O O8 1 0.75000000 0.46301200 0.78020300 1.0
O O9 1 0.25000000 0.96301200 0.71979700 1.0
O O10 1 0.75000000 0.03698800 0.28020300 1.0
O O11 1 0.25000000 0.53698800 0.21979700 1.0
O O12 1 0.25000000 0.49603900 0.93501600 1.0
O O13 1 0.25000000 0.00396100 0.43501600 1.0
O O14 1 0.75000000 0.50396100 0.06498400 1.0
O O15 1 0.75000000 0.99603900 0.56498400 1.0
|
[
[
0.9402562499999998,
3.6680933659600004,
8.691143684202
],
[
2.82076875,
1.68344136596,
12.947025315798001
],
[
0.9402562499999999,
2.28586263404,
1.4784206842020002
],
[
2.82076875,
0.30121063404,
5.734302315798001
],
[
2.8207687499999996,
3.8830907171200004,
13.150683762426
],
[
0.9402562499999999,
1.8984387171200001,
8.487485237574
],
[
0.94025625,
0.08621328288,
1.2747622375740002
],
[
2.82076875,
2.07086528288,
5.937960762426001
],
[
2.82076875,
1.837835383648,
11.254776245538
],
[
0.9402562499999998,
3.8224873836480002,
10.383392754462001
],
[
2.82076875,
0.146816616352,
4.042053245538
],
[
0.9402562499999999,
2.131468616352,
3.170669754462
],
[
0.9402562499999999,
1.9689295868560002,
13.488022817136
],
[
0.94025625,
0.015722413144,
6.275299817136001
],
[
2.82076875,
2.000374413144,
0.9374231828640004
],
[
2.8207687499999996,
3.953581586856,
8.150146182864
]
] |
[
[
3.761025,
0,
2.302963613881587e-16
],
[
-2.430497719221393e-16,
3.969304,
2.430497719221393e-16
],
[
0,
0,
14.425446
]
] |
[
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.885179
| 2.0181
| 0.039395
| 62
| 62
|
[
"Mo",
"O"
] |
mp-571279
|
mp-571279
|
ZrI2
|
# generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77533400
_cell_length_b 6.92664900
_cell_length_c 16.32497483
_cell_angle_alpha 84.83895744
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr4 I8'
_cell_volume 425.17408112
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.31344400 0.99682700 1
Zr Zr1 1 0.25000000 0.81216900 0.50325300 1
Zr Zr2 1 0.75000000 0.68655600 0.00317300 1
Zr Zr3 1 0.75000000 0.18783100 0.49674700 1
I I4 1 0.25000000 0.39817100 0.60071400 1
I I5 1 0.75000000 0.60182900 0.39928600 1
I I6 1 0.75000000 0.44754900 0.86439100 1
I I7 1 0.75000000 0.05867800 0.10061400 1
I I8 1 0.25000000 0.55245100 0.13560900 1
I I9 1 0.75000000 0.89035500 0.63567000 1
I I10 1 0.25000000 0.94132200 0.89938600 1
I I11 1 0.25000000 0.10964500 0.36433000 1
|
# generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92664900
_cell_length_b 3.77533400
_cell_length_c 16.32497483
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.16104256
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr4 I8'
_cell_volume 425.17408107
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.31344400 0.25000000 0.00317300 1.0
Zr Zr1 1 0.81216900 0.25000000 0.49674700 1.0
Zr Zr2 1 0.68655600 0.75000000 0.99682700 1.0
Zr Zr3 1 0.18783100 0.75000000 0.50325300 1.0
I I4 1 0.39817100 0.25000000 0.39928600 1.0
I I5 1 0.60182900 0.75000000 0.60071400 1.0
I I6 1 0.44754900 0.75000000 0.13560900 1.0
I I7 1 0.05867800 0.75000000 0.89938600 1.0
I I8 1 0.55245100 0.25000000 0.86439100 1.0
I I9 1 0.89035500 0.75000000 0.36433000 1.0
I I10 1 0.94132200 0.25000000 0.10061400 1.0
I I11 1 0.10964500 0.25000000 0.63567000 1.0
|
[
[
2.8315004999999993,
4.73625251666075,
15.845389757987718
],
[
2.8315004999999998,
1.295764724883193,
8.098557009046347
],
[
0.9438334999999999,
2.1623144125638873,
-0.14350456215695073
],
[
0.9438334999999997,
5.602802204341446,
7.603328186784419
],
[
2.8315004999999993,
4.151757636448335,
9.431647518586184
],
[
0.9438334999999998,
2.746809292776303,
6.270237677244581
],
[
0.9438334999999998,
3.811120198617081,
13.766934826792102
],
[
0.9438334999999995,
6.493772818951595,
1.05599303693017
],
[
2.8315004999999998,
3.0874467306075575,
1.934950369038664
],
[
0.9438335,
0.7563933709548354,
10.308978087247613
],
[
2.8315004999999998,
0.40479411027304263,
14.645892158900597
],
[
2.8315004999999993,
6.1421735582698025,
5.392907108583152
]
] |
[
[
3.775334,
0,
2.311725349406087e-16
],
[
-4.2241539542893696e-16,
6.898566929224638,
-0.6230896341692321
],
[
0,
0,
16.32497483
]
] |
[
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.145237
| 0.2466
| 0.000116
| 11
| 11
|
[
"Zr",
"I"
] |
mp-1183057
|
mp-1183057
|
Ac
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00265619
_cell_length_b 4.00265619
_cell_length_c 9.80385600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac3
_cell_volume 136.02668597
_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
Ac Ac0 1 0.65504600 0.65504600 0.00000000 1
Ac Ac1 1 0.34495400 0.00000000 0.33333300 1
Ac Ac2 1 0.00000000 0.34495400 0.66666700 1
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00265619
_cell_length_b 4.00265619
_cell_length_c 9.80385600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac3
_cell_volume 136.02669020
_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
Ac Ac0 1 0.65504600 0.65504600 0.00000000 1.0
Ac Ac1 1 0.34495400 0.00000000 0.33333333 1.0
Ac Ac2 1 0.00000000 0.34495400 0.66666667 1.0
|
[
[
1.3807321972081177,
9.883391017356043e-17,
9.803856
],
[
1.3109619005032391,
2.2706527635216855,
6.535904000000001
],
[
-0.6903660986040588,
1.1957492349970222,
3.267952
]
] |
[
[
4.002655998214596,
0,
1.1338601625894399e-15
],
[
-2.001327999107298,
3.466401998518708,
2.45092004558542e-16
],
[
0,
0,
9.803856
]
] |
[
89,
89,
89
] |
[
1,
1,
1
] | 0.015586
| 0
| 0.015586
| 152
| 152
|
[
"Ac"
] |
mp-637220
|
mp-637220
|
Gd(SiPt)2
|
# generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22283670
_cell_length_b 4.22795778
_cell_length_c 9.88709247
_cell_angle_alpha 89.97113648
_cell_angle_beta 89.97993671
_cell_angle_gamma 89.84949665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiPt)2
_chemical_formula_sum 'Gd2 Si4 Pt4'
_cell_volume 176.52326260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000200 0.25000200 0.74381500 1
Gd Gd1 1 0.75001200 0.75000800 0.25615200 1
Si Si2 1 0.24996700 0.24995900 0.13245400 1
Si Si3 1 0.74994200 0.25007700 0.50014000 1
Si Si4 1 0.75003700 0.75003100 0.86750500 1
Si Si5 1 0.25005000 0.74993800 0.49996900 1
Pt Pt6 1 0.25004200 0.25006400 0.37589800 1
Pt Pt7 1 0.24995800 0.75005400 0.99999900 1
Pt Pt8 1 0.74994600 0.74993500 0.62415400 1
Pt Pt9 1 0.75004400 0.24993200 0.99991500 1
|
# generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22539724
_cell_length_b 4.22539724
_cell_length_c 9.88709247
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiPt)2
_chemical_formula_sum 'Gd2 Si4 Pt4'
_cell_volume 176.52396937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.74381500 1.0
Gd Gd1 1 0.00000000 0.50000000 0.25618500 1.0
Si Si2 1 0.50000000 0.00000000 0.13245400 1.0
Si Si3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86754600 1.0
Si Si5 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.37589800 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.62410200 1.0
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0584938663488068,
1.05699412065953,
7.355069843594998
],
[
3.1755069582753728,
3.170990817863908,
2.5353049975733386
],
[
1.0583455895517997,
1.0568123191251888,
1.31048696070309
],
[
3.169659549598419,
1.0573112163589622,
4.946572013326138
],
[
3.1756127846049136,
3.1710880605450673,
8.579808726340548
],
[
1.0642484281498203,
3.170694861877771,
4.945206773090711
],
[
1.0586634683259222,
1.057256253104394,
3.717440634511728
],
[
1.0638612153949598,
3.1711853032262263,
9.889049731890548
],
[
3.1752274403941083,
3.170682178049794,
6.173774547641233
],
[
3.1700886686682606,
1.056698164673393,
9.887893494514953
]
] |
[
[
4.222836441099242,
0,
0.0014787126787220546
],
[
0.011105152763234993,
4.227942659096847,
0.0021298905402404667
],
[
0,
0,
9.88709247
]
] |
[
64,
64,
14,
14,
14,
14,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.09544
| 0
| 0
| 129
| 129
|
[
"Gd",
"Pt",
"Si"
] |
mp-13868
|
mp-13868
|
PdF4
|
# generated using pymatgen
data_PdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69143110
_cell_length_b 5.64944079
_cell_length_c 5.58209408
_cell_angle_alpha 73.13255756
_cell_angle_beta 53.89688145
_cell_angle_gamma 52.97056099
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdF4
_chemical_formula_sum 'Pd2 F8'
_cell_volume 135.42378856
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.76179400 0.23820600 0.23820600 1
Pd Pd1 1 0.01179400 0.48820600 0.48820600 1
F F2 1 0.24028100 0.07084100 0.47932900 1
F F3 1 0.20954900 0.47932900 0.07084100 1
F F4 1 0.70926700 0.47916500 0.50945900 1
F F5 1 0.30210900 0.50945900 0.47916500 1
F F6 1 0.74054100 0.94789100 0.54073300 1
F F7 1 0.77083500 0.54073300 0.94789100 1
F F8 1 0.17915900 0.00971900 0.04045100 1
F F9 1 0.77067100 0.04045100 0.00971900 1
|
# generated using pymatgen
data_PdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04990999
_cell_length_b 9.38284000
_cell_length_c 9.54271000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdF4
_chemical_formula_sum 'Pd8 F32'
_cell_volume 541.69515344
_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
Pd Pd0 1 0.76179400 0.00000000 0.00000000 1.0
Pd Pd1 1 0.51179400 0.75000000 0.25000000 1.0
Pd Pd2 1 0.26179400 0.00000000 0.50000000 1.0
Pd Pd3 1 0.01179400 0.75000000 0.75000000 1.0
Pd Pd4 1 0.26179400 0.50000000 0.00000000 1.0
Pd Pd5 1 0.01179400 0.25000000 0.25000000 1.0
Pd Pd6 1 0.76179400 0.50000000 0.50000000 1.0
Pd Pd7 1 0.51179400 0.25000000 0.75000000 1.0
F F8 1 0.72491500 0.85980500 0.34443900 1.0
F F9 1 0.72491500 0.64019500 0.15556100 1.0
F F10 1 0.00568800 0.10936300 0.40578400 1.0
F F11 1 0.50568800 0.89063700 0.09421600 1.0
F F12 1 0.75568800 0.14063700 0.15578400 1.0
F F13 1 0.75568800 0.35936300 0.34421600 1.0
F F14 1 0.97491500 0.60980500 0.40556100 1.0
F F15 1 0.97491500 0.89019500 0.09443900 1.0
F F16 1 0.22491500 0.85980500 0.84443900 1.0
F F17 1 0.22491500 0.64019500 0.65556100 1.0
F F18 1 0.50568800 0.10936300 0.90578400 1.0
F F19 1 0.00568800 0.89063700 0.59421600 1.0
F F20 1 0.25568800 0.14063700 0.65578400 1.0
F F21 1 0.25568800 0.35936300 0.84421600 1.0
F F22 1 0.47491500 0.60980500 0.90556100 1.0
F F23 1 0.47491500 0.89019500 0.59443900 1.0
F F24 1 0.22491500 0.35980500 0.34443900 1.0
F F25 1 0.22491500 0.14019500 0.15556100 1.0
F F26 1 0.50568800 0.60936300 0.40578400 1.0
F F27 1 0.00568800 0.39063700 0.09421600 1.0
F F28 1 0.25568800 0.64063700 0.15578400 1.0
F F29 1 0.25568800 0.85936300 0.34421600 1.0
F F30 1 0.47491500 0.10980500 0.40556100 1.0
F F31 1 0.47491500 0.39019500 0.09443900 1.0
F F32 1 0.72491500 0.35980500 0.84443900 1.0
F F33 1 0.72491500 0.14019500 0.65556100 1.0
F F34 1 0.00568800 0.60936300 0.90578400 1.0
F F35 1 0.50568800 0.39063700 0.59421600 1.0
F F36 1 0.75568800 0.64063700 0.65578400 1.0
F F37 1 0.75568800 0.85936300 0.84421600 1.0
F F38 1 0.97491500 0.10980500 0.90556100 1.0
F F39 1 0.97491500 0.39019500 0.59443900 1.0
|
[
[
1.8615664009015098,
3.418437617565035,
3.1816978525530746
],
[
-1.4203212256184687,
2.2965996871123684,
1.976669222134273
],
[
-0.22548437468636842,
2.3364339083468817,
0.5251576287558504
],
[
-1.5735670613245878,
4.169463238485878,
2.0474195005860194
],
[
2.3671381752298792,
2.2012300009687262,
-0.8787837103539066
],
[
0.10432206241726091,
2.337169834029258,
3.251989742527877
],
[
2.62484307224548,
2.06089256322082,
1.9459366847472634
],
[
3.9667312700189328,
0.23383141087183285,
0.4272693490441875
],
[
-1.8239875966032255,
4.305833857311703,
-0.7773008945122909
],
[
1.2467667348036113,
4.443739150426389,
1.7301862584642218
]
] |
[
[
5.341944678828616,
0,
-1.6196917637724586
],
[
-2.898283530405932,
4.487351721810667,
-1.619691767007418
],
[
0,
0,
5.64944079
]
] |
[
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.498916
| 0.7857
| 0
| 43
| 43
|
[
"Pd",
"F"
] |
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