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-1080062
|
mp-1080062
|
BaGdCo2O5
|
# generated using pymatgen
data_BaGdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86891000
_cell_length_b 3.86891000
_cell_length_c 7.58159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCo2O5
_chemical_formula_sum 'Ba1 Gd1 Co2 O5'
_cell_volume 113.48479137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.00000000 0.73949100 1
Co Co3 1 0.00000000 0.00000000 0.26050900 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.50000000 0.69242700 1
O O6 1 0.50000000 0.00000000 0.69242700 1
O O7 1 0.00000000 0.50000000 0.30757300 1
O O8 1 0.50000000 0.00000000 0.30757300 1
|
# generated using pymatgen
data_BaGdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86891000
_cell_length_b 3.86891000
_cell_length_c 7.58159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCo2O5
_chemical_formula_sum 'Ba1 Gd1 Co2 O5'
_cell_volume 113.48479137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.00000000 0.73949100 1.0
Co Co3 1 0.00000000 0.00000000 0.26050900 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.00000000 0.50000000 0.69242700 1.0
O O6 1 0.50000000 0.00000000 0.69242700 1.0
O O7 1 0.00000000 0.50000000 0.30757300 1.0
O O8 1 0.50000000 0.00000000 0.30757300 1.0
|
[
[
1.9344549999999998,
1.934455,
2.369024123844593e-16
],
[
1.9344549999999998,
1.934455,
3.7907960000000003
],
[
0,
0,
5.606519049671999
],
[
0,
0,
1.9750729503279998
],
[
0,
0,
0
],
[
-1.1845120619222966e-16,
1.934455,
5.249699003784
],
[
1.934455,
0,
5.249699003784
],
[
-1.1845120619222966e-16,
1.934455,
2.3318929962159998
],
[
1.934455,
0,
2.3318929962159998
]
] |
[
[
3.86891,
0,
2.369024123844593e-16
],
[
-2.369024123844593e-16,
3.86891,
2.369024123844593e-16
],
[
0,
0,
7.581592
]
] |
[
56,
64,
27,
27,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.340183
| 0
| 0.077107
| 123
| 123
|
[
"Ba",
"Co",
"Gd",
"O"
] |
mp-10509
|
mp-10509
|
BaGaBO3F2
|
# generated using pymatgen
data_BaGaBO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94782376
_cell_length_b 4.94782376
_cell_length_c 9.86622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999679
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaBO3F2
_chemical_formula_sum 'Ba2 Ga2 B2 O6 F4'
_cell_volume 209.17511509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga2 1 0.66666700 0.33333300 0.75000000 1
Ga Ga3 1 0.33333300 0.66666700 0.25000000 1
B B4 1 0.33333300 0.66666700 0.75000000 1
B B5 1 0.66666700 0.33333300 0.25000000 1
O O6 1 0.31113500 0.93447800 0.75000000 1
O O7 1 0.62334300 0.68886500 0.75000000 1
O O8 1 0.93447800 0.62334300 0.25000000 1
O O9 1 0.37665700 0.31113500 0.25000000 1
O O10 1 0.06552200 0.37665700 0.75000000 1
O O11 1 0.68886500 0.06552200 0.25000000 1
F F12 1 0.66666700 0.33333300 0.95225100 1
F F13 1 0.33333300 0.66666700 0.45225100 1
F F14 1 0.66666700 0.33333300 0.54774900 1
F F15 1 0.33333300 0.66666700 0.04774900 1
|
# generated using pymatgen
data_BaGaBO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94782376
_cell_length_b 4.94782376
_cell_length_c 9.86622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaBO3F2
_chemical_formula_sum 'Ba2 Ga2 B2 O6 F4'
_cell_volume 209.17510834
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga2 1 0.66666667 0.33333333 0.75000000 1.0
Ga Ga3 1 0.33333333 0.66666667 0.25000000 1.0
B B4 1 0.33333333 0.66666667 0.75000000 1.0
B B5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.31113500 0.93447800 0.75000000 1.0
O O7 1 0.62334300 0.68886500 0.75000000 1.0
O O8 1 0.93447800 0.62334300 0.25000000 1.0
O O9 1 0.37665700 0.31113500 0.25000000 1.0
O O10 1 0.06552200 0.37665700 0.75000000 1.0
O O11 1 0.68886500 0.06552200 0.25000000 1.0
F F12 1 0.66666667 0.33333333 0.95225100 1.0
F F13 1 0.33333333 0.66666667 0.45225100 1.0
F F14 1 0.66666667 0.33333333 0.54774900 1.0
F F15 1 0.33333333 0.66666667 0.04774900 1.0
|
[
[
0,
0,
4.9331115
],
[
0,
0,
0
],
[
-1.0712846905889295e-15,
2.8566273335384635,
2.466555750000001
],
[
2.473912000032059,
1.4283136667692313,
7.399667250000001
],
[
2.473912000032059,
1.4283136667692313,
2.466555750000001
],
[
-1.0712846905889295e-15,
2.8566273335384635,
7.39966725
],
[
1.8662870519681856,
2.670987977954799,
2.4665557500000013
],
[
1.7015368823260506,
0.2807579042221608,
2.4665557500000004
],
[
-1.3800000657698848,
2.9517458821769607,
7.39966725
],
[
0.772375117706008,
4.0041830960855345,
7.399667250000001
],
[
3.8539120658019432,
1.3331951181307344,
2.4665557500000013
],
[
0.6076249480638732,
1.6139530223528962,
7.39966725
],
[
-1.0712846905889295e-15,
2.8566273335384635,
0.47110228202700105
],
[
2.473912000032059,
1.4283136667692313,
5.404213782027001
],
[
-1.0712846905889295e-15,
2.8566273335384635,
4.462009217973
],
[
2.473912000032059,
1.4283136667692313,
9.395120717973
]
] |
[
[
4.947824000064118,
0,
1.401604466553974e-15
],
[
-2.47391200003206,
4.284941000307695,
3.0296682652146114e-16
],
[
0,
0,
9.866223
]
] |
[
56,
56,
31,
31,
5,
5,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.163876
| 4.97
| 0
| 176
| 176
|
[
"B",
"Ba",
"F",
"Ga",
"O"
] |
mp-6297
|
mp-6297
|
CaCu(GeO3)2
|
# generated using pymatgen
data_CaCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93759944
_cell_length_b 6.93759944
_cell_length_c 5.44908892
_cell_angle_alpha 77.22233156
_cell_angle_beta 77.22233156
_cell_angle_gamma 83.01392833
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu(GeO3)2
_chemical_formula_sum 'Ca2 Cu2 Ge4 O12'
_cell_volume 248.70729192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69919500 0.30080500 0.25000000 1
Ca Ca1 1 0.30080500 0.69919500 0.75000000 1
Cu Cu2 1 0.09761100 0.90238900 0.25000000 1
Cu Cu3 1 0.90238900 0.09761100 0.75000000 1
Ge Ge4 1 0.61946000 0.81577100 0.21175100 1
Ge Ge5 1 0.18422900 0.38054000 0.28824900 1
Ge Ge6 1 0.38054000 0.18422900 0.78824900 1
Ge Ge7 1 0.81577100 0.61946000 0.71175100 1
O O8 1 0.67180700 0.61286100 0.47506800 1
O O9 1 0.38713900 0.32819300 0.02493200 1
O O10 1 0.32819300 0.38713900 0.52493200 1
O O11 1 0.61286100 0.67180700 0.97506800 1
O O12 1 0.90106100 0.38038500 0.83860000 1
O O13 1 0.61961500 0.09893900 0.66140000 1
O O14 1 0.09893900 0.61961600 0.16140000 1
O O15 1 0.38038500 0.90106100 0.33860000 1
O O16 1 0.80149700 0.98804300 0.11893100 1
O O17 1 0.01195700 0.19850300 0.38106900 1
O O18 1 0.19850300 0.01195700 0.88106900 1
O O19 1 0.98804300 0.80149700 0.61893100 1
|
# generated using pymatgen
data_CaCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39079199
_cell_length_b 9.19524799
_cell_length_c 5.44908892
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17757506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu(GeO3)2
_chemical_formula_sum 'Ca4 Cu4 Ge8 O24'
_cell_volume 497.41458335
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.30080500 0.75000000 1.0
Ca Ca1 1 0.00000000 0.69919500 0.25000000 1.0
Ca Ca2 1 0.50000000 0.80080500 0.75000000 1.0
Ca Ca3 1 0.50000000 0.19919500 0.25000000 1.0
Cu Cu4 1 0.00000000 0.90238900 0.75000000 1.0
Cu Cu5 1 0.00000000 0.09761100 0.25000000 1.0
Cu Cu6 1 0.50000000 0.40238900 0.75000000 1.0
Cu Cu7 1 0.50000000 0.59761100 0.25000000 1.0
Ge Ge8 1 0.21761550 0.59815550 0.78824900 1.0
Ge Ge9 1 0.78238450 0.59815550 0.71175100 1.0
Ge Ge10 1 0.78238450 0.40184450 0.21175100 1.0
Ge Ge11 1 0.21761550 0.40184450 0.28824900 1.0
Ge Ge12 1 0.71761550 0.09815550 0.78824900 1.0
Ge Ge13 1 0.28238450 0.09815550 0.71175100 1.0
Ge Ge14 1 0.28238450 0.90184450 0.21175100 1.0
Ge Ge15 1 0.71761550 0.90184450 0.28824900 1.0
O O16 1 0.14233400 0.47052700 0.52493200 1.0
O O17 1 0.85766600 0.47052700 0.97506800 1.0
O O18 1 0.85766600 0.52947300 0.47506800 1.0
O O19 1 0.14233400 0.52947300 0.02493200 1.0
O O20 1 0.14072300 0.23966200 0.16140000 1.0
O O21 1 0.85927700 0.23966200 0.33860000 1.0
O O22 1 0.85927700 0.76033800 0.83860000 1.0
O O23 1 0.14072300 0.76033800 0.66140000 1.0
O O24 1 0.39477000 0.59327300 0.88106900 1.0
O O25 1 0.60523000 0.59327300 0.61893100 1.0
O O26 1 0.60523000 0.40672700 0.11893100 1.0
O O27 1 0.39477000 0.40672700 0.38106900 1.0
O O28 1 0.64233400 0.97052700 0.52493200 1.0
O O29 1 0.35766600 0.97052700 0.97506800 1.0
O O30 1 0.35766600 0.02947300 0.47506800 1.0
O O31 1 0.64233400 0.02947300 0.02493200 1.0
O O32 1 0.64072300 0.73966200 0.16140000 1.0
O O33 1 0.35927700 0.73966200 0.33860000 1.0
O O34 1 0.35927700 0.26033800 0.83860000 1.0
O O35 1 0.64072300 0.26033800 0.66140000 1.0
O O36 1 0.89477000 0.09327300 0.88106900 1.0
O O37 1 0.10523000 0.09327300 0.61893100 1.0
O O38 1 0.10523000 0.90672700 0.11893100 1.0
O O39 1 0.89477000 0.90672700 0.38106900 1.0
|
[
[
4.951881532470314,
4.7167640963396105,
3.5807247895361396
],
[
1.7442423838816805,
2.02922821816437,
5.405847705493959
],
[
4.120505531261722,
0.6584830558110473,
7.246652978831462
],
[
2.5756183850902725,
6.087509258692933,
1.7399195161986358
],
[
4.443470480724426,
1.2428074181087536,
3.7454589071224587
],
[
4.638428739275596,
4.1788723991426355,
7.0399752860720675
],
[
2.25265343562757,
5.503184896395227,
5.241113587907639
],
[
2.0576951770764,
2.5671199153613444,
1.9465972089580312
],
[
3.3245827911920776,
2.6116367186447564,
3.2361724349900447
],
[
6.1100760499755635,
4.532004858829975,
5.993778514276856
],
[
3.3715411251599177,
4.1343555958592235,
5.750400060040054
],
[
0.5860478663764317,
2.2139874556740047,
2.9927939807532424
],
[
1.71399756214108,
4.179918027951384,
1.4037483061818528
],
[
3.044616424362767,
6.078550580899271,
3.8073494206540675
],
[
4.982124972232669,
2.5660675405602817,
7.582823345041509
],
[
3.651507491989228,
0.6674417336047093,
5.179223074376031
],
[
4.698653325422093,
0.08066183010452331,
2.4490583812418323
],
[
4.396740912151203,
5.406892602097996,
8.276869926210273
],
[
1.9974705909299018,
6.6653304843994565,
6.537514113788266
],
[
2.2993830042007914,
1.3390997124059827,
0.7097025688198257
]
] |
[
[
5.314145670240743,
0,
1.2051663177870258
],
[
1.3819782461112529,
6.74599231450398,
0.8438067372430732
],
[
0,
0,
6.93759944
]
] |
[
20,
20,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.144718
| 0
| 0.05438
| 15
| 15
|
[
"Ca",
"Cu",
"Ge",
"O"
] |
mp-1218330
|
mp-1218330
|
SrCaS2
|
# generated using pymatgen
data_SrCaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17407100
_cell_length_b 4.17407100
_cell_length_c 5.90089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaS2
_chemical_formula_sum 'Sr1 Ca1 S2'
_cell_volume 102.81053630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SrCaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17407100
_cell_length_b 4.17407100
_cell_length_c 5.90089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaS2
_chemical_formula_sum 'Sr1 Ca1 S2'
_cell_volume 102.81053630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0870355,
2.0870355,
2.9504480000000006
],
[
0,
0,
2.950448
],
[
2.0870355,
2.0870355,
2.555881344781896e-16
]
] |
[
[
4.174071,
0,
2.555881344781896e-16
],
[
-2.555881344781896e-16,
4.174071,
2.555881344781896e-16
],
[
0,
0,
5.900896
]
] |
[
38,
20,
16,
16
] |
[
1,
1,
1
] | -2.368039
| 2.834
| 0.029455
| 123
| 123
|
[
"Ca",
"S",
"Sr"
] |
mp-864897
|
mp-864897
|
Zr2CuOs
|
# generated using pymatgen
data_Zr2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64718355
_cell_length_b 4.64718355
_cell_length_c 4.64718355
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuOs
_chemical_formula_sum 'Zr2 Cu1 Os1'
_cell_volume 70.96667864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57211000
_cell_length_b 6.57211000
_cell_length_c 6.57211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuOs
_chemical_formula_sum 'Zr8 Cu4 Os4'
_cell_volume 283.86671500
_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 0.75000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr3 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr6 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
4.024579010349153,
2.8458071096389284,
6.970775324999999
],
[
1.3415263367830508,
0.9486023698796424,
2.3235917749999997
],
[
2.6830526735661024,
1.8972047397592848,
4.647183549999999
],
[
0,
0,
0
]
] |
[
[
4.024579010349152,
0,
2.3235917749999997
],
[
1.3415263367830514,
3.7944094795185714,
2.3235917749999992
],
[
0,
0,
4.64718355
]
] |
[
40,
40,
29,
76
] |
[
1,
1,
1
] | -0.341575
| 0
| 0
| 225
| 225
|
[
"Zr",
"Cu",
"Os"
] |
mp-1078593
|
mp-1078593
|
LaInNi
|
# generated using pymatgen
data_LaInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63886239
_cell_length_b 7.63886239
_cell_length_c 4.04139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000339
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInNi
_chemical_formula_sum 'La3 In3 Ni3'
_cell_volume 204.22968149
_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
La La0 1 0.00000000 0.41451700 0.50000000 1
La La1 1 0.58548300 0.58548300 0.50000000 1
La La2 1 0.41451700 0.00000000 0.50000000 1
In In3 1 0.00000000 0.75596600 0.00000000 1
In In4 1 0.24403400 0.24403400 0.00000000 1
In In5 1 0.75596600 0.00000000 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63886239
_cell_length_b 7.63886239
_cell_length_c 4.04139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInNi
_chemical_formula_sum 'La3 In3 Ni3'
_cell_volume 204.22968839
_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
La La0 1 0.00000000 0.41451700 0.50000000 1.0
La La1 1 0.58548300 0.58548300 0.50000000 1.0
La La2 1 0.41451700 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.75596600 0.00000000 1.0
In In4 1 0.24403400 0.24403400 0.00000000 1.0
In In5 1 0.75596600 0.00000000 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0206955,
7.200039390738886e-17,
3.1664383213156295
],
[
2.020695500000001,
2.7422159321020914,
6.055643391589949
],
[
2.0206955000000013,
3.873232727668415,
2.2362122635084383
],
[
4.041391,
1.6260214567778315e-16,
5.77472024551874
],
[
1.9146879807336915e-15,
5.0010542615320706,
4.751502563136318
],
[
6.180819860818684e-16,
1.6143943982384357,
0.9320711677589583
],
[
4.041391000000002,
4.410299106513672,
2.6094267801062553e-7
],
[
8.442566556051867e-16,
2.205149553256836,
3.8194313254713395
],
[
2.0206955,
0,
1.2373191380632303e-16
]
] |
[
[
4.041391,
0,
2.4746382761264607e-16
],
[
2.5327699668155598e-15,
6.6154486597705064,
-3.8194308035859814
],
[
0,
0,
7.638862389999999
]
] |
[
57,
57,
57,
49,
49,
49,
28,
28,
28
] |
[
1,
1,
1
] | -0.46855
| 0
| 0
| 189
| 189
|
[
"In",
"La",
"Ni"
] |
mp-1009490
|
mp-1009490
|
O2
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34266605
_cell_length_b 3.34266605
_cell_length_c 4.62597847
_cell_angle_alpha 72.14490973
_cell_angle_beta 72.14490973
_cell_angle_gamma 90.06067440
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O2
_cell_volume 46.57025914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.93726500 0.93726500 0.14791300 1
O O1 1 0.06273500 0.06273500 0.85208700 1
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72474000
_cell_length_b 4.72974600
_cell_length_c 4.62597847
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.71167606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O4
_cell_volume 93.14051828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.93726500 0.00000000 0.85208700 1.0
O O1 1 0.06273500 0.00000000 0.14791300 1.0
O O2 1 0.43726500 0.50000000 0.85208700 1.0
O O3 1 0.56273500 0.50000000 0.14791300 1.0
|
[
[
0.17865685466340459,
0.19849989337468898,
0.5556485288159136
],
[
2.6691450846592217,
2.9656013798330743,
2.020535972630711
]
] |
[
[
3.181666621983384,
0,
-1.0248969842766875
],
[
-0.3338646826607573,
3.164101273207763,
-1.0248969842766875
],
[
0,
0,
4.62597847
]
] |
[
8,
8
] |
[
1,
1,
1
] | 0.001718
| 1.6301
| 0.001718
| 12
| 12
|
[
"O"
] |
mp-1185423
|
mp-1185423
|
LiZrPd2
|
# generated using pymatgen
data_LiZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55864671
_cell_length_b 4.55864671
_cell_length_c 4.55864671
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZrPd2
_chemical_formula_sum 'Li1 Zr1 Pd2'
_cell_volume 66.98735192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44690000
_cell_length_b 6.44690000
_cell_length_c 6.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZrPd2
_chemical_formula_sum 'Li4 Zr4 Pd8'
_cell_volume 267.94940809
_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
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.631935905158902,
1.8610597261862147,
4.55864671
],
[
0,
0,
0
],
[
3.9479038577383525,
2.791589589279321,
6.837970064999999
],
[
1.3159679525794508,
0.9305298630931069,
2.279323355
]
] |
[
[
3.947903857738353,
0,
2.2793233549999994
],
[
1.3159679525794503,
3.7221194523724277,
2.2793233549999994
],
[
0,
0,
4.55864671
]
] |
[
3,
40,
46,
46
] |
[
1,
1,
1
] | -0.579563
| 0
| 0.013863
| 225
| 225
|
[
"Li",
"Pd",
"Zr"
] |
mp-1174811
|
mp-1174811
|
Li6Mn3CoO10
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60585732
_cell_length_b 7.60585732
_cell_length_c 5.19181844
_cell_angle_alpha 82.61099869
_cell_angle_beta 82.61099869
_cell_angle_gamma 140.02110552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 178.79475035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90181500 0.09818500 0.50000000 1
Li Li1 1 0.30103100 0.69896900 0.50000000 1
Li Li2 1 0.70144400 0.29855600 0.50000000 1
Li Li3 1 0.09943100 0.90056900 0.50000000 1
Li Li4 1 0.49635500 0.50364500 0.50000000 1
Li Li5 1 0.39916800 0.60083200 0.00000000 1
Mn Mn6 1 0.99997300 0.00002700 0.00000000 1
Mn Mn7 1 0.80015100 0.19984900 0.00000000 1
Mn Mn8 1 0.59898600 0.40101400 0.00000000 1
Co Co9 1 0.20172100 0.79827900 0.00000000 1
O O10 1 0.68076000 0.88052400 0.23508400 1
O O11 1 0.03980800 0.45313100 0.21133800 1
O O12 1 0.47665000 0.07102700 0.23405100 1
O O13 1 0.87533500 0.67701100 0.23148100 1
O O14 1 0.24532500 0.23626100 0.21554300 1
O O15 1 0.11947600 0.31924000 0.76491600 1
O O16 1 0.54686900 0.96019200 0.78866200 1
O O17 1 0.92897300 0.52335000 0.76594900 1
O O18 1 0.32298900 0.12466500 0.76851900 1
O O19 1 0.76373900 0.75467500 0.78445700 1
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20008000
_cell_length_b 14.29529399
_cell_length_c 5.19181844
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.09892723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li12 Mn6 Co2 O20'
_cell_volume 357.58950043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59818500 0.50000000 1.0
Li Li1 1 0.00000000 0.69896900 0.50000000 1.0
Li Li2 1 0.50000000 0.79855600 0.50000000 1.0
Li Li3 1 0.00000000 0.90056900 0.50000000 1.0
Li Li4 1 0.00000000 0.50364500 0.50000000 1.0
Li Li5 1 0.00000000 0.60083200 0.00000000 1.0
Li Li6 1 0.00000000 0.09818500 0.50000000 1.0
Li Li7 1 0.50000000 0.19896900 0.50000000 1.0
Li Li8 1 0.00000000 0.29855600 0.50000000 1.0
Li Li9 1 0.50000000 0.40056900 0.50000000 1.0
Li Li10 1 0.50000000 0.00364500 0.50000000 1.0
Li Li11 1 0.50000000 0.10083200 0.00000000 1.0
Mn Mn12 1 0.50000000 0.50002700 0.00000000 1.0
Mn Mn13 1 0.50000000 0.69984900 0.00000000 1.0
Mn Mn14 1 0.50000000 0.90101400 0.00000000 1.0
Mn Mn15 1 0.00000000 0.00002700 0.00000000 1.0
Mn Mn16 1 0.00000000 0.19984900 0.00000000 1.0
Mn Mn17 1 0.00000000 0.40101400 0.00000000 1.0
Co Co18 1 0.00000000 0.79827900 0.00000000 1.0
Co Co19 1 0.50000000 0.29827900 0.00000000 1.0
O O20 1 0.28064200 0.59988200 0.76491600 1.0
O O21 1 0.74646950 0.70666150 0.78866200 1.0
O O22 1 0.27383850 0.79718850 0.76594900 1.0
O O23 1 0.77617300 0.90083800 0.76851900 1.0
O O24 1 0.24079300 0.99546800 0.78445700 1.0
O O25 1 0.71935800 0.59988200 0.23508400 1.0
O O26 1 0.25353050 0.70666150 0.21133800 1.0
O O27 1 0.72616150 0.79718850 0.23405100 1.0
O O28 1 0.22382700 0.90083800 0.23148100 1.0
O O29 1 0.75920700 0.99546800 0.21554300 1.0
O O30 1 0.78064200 0.09988200 0.76491600 1.0
O O31 1 0.24646950 0.20666150 0.78866200 1.0
O O32 1 0.77383850 0.29718850 0.76594900 1.0
O O33 1 0.27617300 0.40083800 0.76851900 1.0
O O34 1 0.74079300 0.49546800 0.78445700 1.0
O O35 1 0.21935800 0.09988200 0.23508400 1.0
O O36 1 0.75353050 0.20666150 0.21133800 1.0
O O37 1 0.22616150 0.29718850 0.23405100 1.0
O O38 1 0.72382700 0.40083800 0.23148100 1.0
O O39 1 0.25920700 0.49546800 0.21554300 1.0
|
[
[
4.145458831040969,
4.117428279847466,
3.430504979682098
],
[
3.0987967357161152,
1.374421086931092,
3.895629515041302
],
[
3.7963804090085307,
3.202591842372688,
6.122305535855664
],
[
2.747577198548863,
0.45397338843722224,
6.60394055867831
],
[
3.4390824741965536,
2.2662143719539922,
1.2716307735365668
],
[
0.6954146835911594,
1.822486443017862,
2.2434014535987266
],
[
1.7421133642844682,
4.565589515902829,
1.7779948025058097
],
[
1.393991388313066,
3.6532596547498435,
4.462420047355185
],
[
1.0435296909209513,
2.7347980413196877,
7.1648872650795825
],
[
0.3514303385759688,
0.9210001497414778,
4.8959207523735095
],
[
4.146473109812999,
0.5454931013157421,
2.242491443211522
],
[
5.013321417207325,
2.496846787835536,
4.642393320693975
],
[
5.562065341405559,
4.24142390780231,
6.6835391844735135
],
[
4.519576183567546,
1.474675008377165,
7.184725177463382
],
[
5.369493439638564,
3.487012920634968,
9.418342797067087
],
[
2.3963712572471234,
3.1081546390212638,
2.8864817100768363
],
[
1.1574689164306677,
0.18175189475021838,
3.355549069539203
],
[
2.0354602853126553,
2.176247001424122,
5.524329671442438
],
[
2.716801333848912,
3.9965282051643425,
7.808015558586043
],
[
1.5371627999789137,
1.1200834902430983,
8.11693240385704
]
] |
[
[
5.148704895112834,
0,
0.6676950029505789
],
[
1.7421604026153386,
4.565712790148163,
1.777632082276752
],
[
0,
0,
7.60585732
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.045926
| 0.9897
| 0.044614
| 5
| 5
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1182809
|
mp-1182809
|
Cs
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34882200
_cell_length_b 9.09334900
_cell_length_c 9.42869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 458.59927319
_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 0.75603600 0.40885600 0.75000000 1
Cs Cs1 1 0.24396400 0.59114400 0.25000000 1
Cs Cs2 1 0.75603600 0.09114400 0.25000000 1
Cs Cs3 1 0.24396400 0.90885600 0.75000000 1
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34882200
_cell_length_b 9.09334900
_cell_length_c 9.42869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 458.59927319
_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 0.75603600 0.40885600 0.75000000 1.0
Cs Cs1 1 0.24396400 0.59114400 0.25000000 1.0
Cs Cs2 1 0.75603600 0.09114400 0.25000000 1.0
Cs Cs3 1 0.24396400 0.90885600 0.75000000 1.0
|
[
[
4.043901989592,
3.7178702987439998,
7.071517500000001
],
[
1.3049200104079997,
5.375478701256,
2.3571725000000003
],
[
4.043901989592,
0.828804201256,
2.3571725000000003
],
[
1.3049200104079994,
8.264544798744,
7.071517500000001
]
] |
[
[
5.348822,
0,
3.275208870754472e-16
],
[
-5.568070373189893e-16,
9.093349,
5.568070373189893e-16
],
[
0,
0,
9.42869
]
] |
[
55,
55,
55,
55
] |
[
1,
1,
1
] | 0.040222
| 0
| 0.040222
| 57
| 57
|
[
"Cs"
] |
mp-4962
|
mp-4962
|
CoSbS
|
# generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64425900
_cell_length_b 4.85481000
_cell_length_c 5.84145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbS
_chemical_formula_sum 'Co2 Sb2 S2'
_cell_volume 103.34812043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.28319300 0.99911900 1
Co Co1 1 0.50000000 0.71680700 0.49911900 1
Sb Sb2 1 0.00000000 0.03501200 0.37199200 1
Sb Sb3 1 0.50000000 0.96498800 0.87199200 1
S S4 1 0.50000000 0.54073600 0.13658900 1
S S5 1 0.00000000 0.45926400 0.63658900 1
|
# generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64425900
_cell_length_b 4.85481000
_cell_length_c 5.84145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbS
_chemical_formula_sum 'Co2 Sb2 S2'
_cell_volume 103.34812043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.28319300 0.99911900 1.0
Co Co1 1 0.50000000 0.71680700 0.49911900 1.0
Sb Sb2 1 0.00000000 0.03501200 0.37199200 1.0
Sb Sb3 1 0.50000000 0.96498800 0.87199200 1.0
S S4 1 0.50000000 0.54073600 0.13658900 1.0
S S5 1 0.00000000 0.45926400 0.63658900 1.0
|
[
[
-8.418517288224037e-17,
1.3748482083299998,
5.8363096772639995
],
[
1.8221294999999997,
3.4799617916699996,
2.9155816772640004
],
[
-1.0408065428711164e-17,
0.16997660772,
2.172974900352
],
[
1.8221294999999997,
4.68483339228,
5.0937029003520005
],
[
1.8221294999999997,
2.6251705401599996,
0.7978786335840002
],
[
-1.3652604138728445e-16,
2.22963945984,
3.718606633584
]
] |
[
[
3.644259,
0,
2.231465059806967e-16
],
[
-2.9727137634842804e-16,
4.85481,
2.9727137634842804e-16
],
[
0,
0,
5.841456
]
] |
[
27,
27,
51,
51,
16,
16
] |
[
1,
1,
1
] | -0.588305
| 0
| 0.010192
| 31
| 31
|
[
"Co",
"Sb",
"S"
] |
mp-1112931
|
mp-1112931
|
Cs2YAgI6
|
# generated using pymatgen
data_Cs2YAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62363247
_cell_length_b 8.62363247
_cell_length_c 8.62363247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YAgI6
_chemical_formula_sum 'Cs2 Y1 Ag1 I6'
_cell_volume 453.47747502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74896200 0.25103800 0.25103800 1
I I5 1 0.25103800 0.25103800 0.74896200 1
I I6 1 0.25103800 0.74896200 0.74896200 1
I I7 1 0.25103800 0.74896200 0.25103800 1
I I8 1 0.74896200 0.25103800 0.74896200 1
I I9 1 0.74896200 0.74896200 0.25103800 1
|
# generated using pymatgen
data_Cs2YAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19565800
_cell_length_b 12.19565800
_cell_length_c 12.19565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YAgI6
_chemical_formula_sum 'Cs8 Y4 Ag4 I24'
_cell_volume 1813.90989831
_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
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 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
I I16 1 0.00000000 0.25103800 0.00000000 1.0
I I17 1 0.75103800 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74896200 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75103800 1.0
I I20 1 0.00000000 0.50000000 0.24896200 1.0
I I21 1 0.74896200 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75103800 0.50000000 1.0
I I23 1 0.75103800 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24896200 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25103800 1.0
I I26 1 0.00000000 0.00000000 0.74896200 1.0
I I27 1 0.74896200 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25103800 0.50000000 1.0
I I29 1 0.25103800 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74896200 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25103800 1.0
I I32 1 0.50000000 0.50000000 0.74896200 1.0
I I33 1 0.24896200 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75103800 0.00000000 1.0
I I35 1 0.25103800 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24896200 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75103800 1.0
I I38 1 0.50000000 0.00000000 0.24896200 1.0
I I39 1 0.24896200 0.50000000 0.00000000 1.0
|
[
[
2.489428263973448,
1.7602916067330807,
4.311816235000003
],
[
7.468284791920344,
5.280874820199239,
12.935448705
],
[
4.978856527946896,
3.5205832134661605,
8.62363247
],
[
0,
0,
0
],
[
3.7393104490361795,
5.273566089448084,
6.4766756830038625
],
[
2.499764370125465,
1.7676003374842355,
8.62363247
],
[
6.2184026068576115,
1.767600337484237,
10.770589256996141
],
[
3.7393104490361795,
5.273566089448084,
10.770589256996141
],
[
6.2184026068576115,
1.7676003374842362,
6.476675683003862
],
[
7.457948685768326,
5.273566089448084,
8.623632470000002
]
] |
[
[
7.468284791920346,
0,
4.311816235000001
],
[
2.4894282639734464,
7.041166426932319,
4.311816235000002
],
[
0,
0,
8.623632469999999
]
] |
[
55,
55,
39,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.463886
| 2.5277
| 0.020862
| 225
| 225
|
[
"Ag",
"Cs",
"I",
"Y"
] |
mp-8093
|
mp-8093
|
Ba2Cd
|
# generated using pymatgen
data_Ba2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24671435
_cell_length_b 8.24671435
_cell_length_c 8.24671435
_cell_angle_alpha 149.66135411
_cell_angle_beta 149.66135411
_cell_angle_gamma 43.43872621
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd
_chemical_formula_sum 'Ba2 Cd1'
_cell_volume 142.70464781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63271000 0.63271000 0.00000000 1
Ba Ba1 1 0.36729000 0.36729000 0.00000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31587600
_cell_length_b 4.31587600
_cell_length_c 15.32252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd
_chemical_formula_sum 'Ba4 Cd2'
_cell_volume 285.40929538
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.86729000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.63271000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.36729000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.13271000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.441823727161217,
2.628421796975856,
0.7597460678273898
],
[
1.4174857940431531,
1.5258065176957254,
5.228276535638479
],
[
0,
0,
0
]
] |
[
[
4.1654967933979306,
0,
-1.1293458733255013
],
[
-0.30618727219356107,
4.154228314671582,
-1.1293458732086297
],
[
0,
0,
8.24671435
]
] |
[
56,
56,
48
] |
[
1,
1,
1
] | -0.23779
| 0
| 0
| 139
| 139
|
[
"Ba",
"Cd"
] |
mp-1113352
|
mp-1113352
|
CsRb2TmCl6
|
# generated using pymatgen
data_CsRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29116925
_cell_length_b 8.29116925
_cell_length_c 8.29116925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2TmCl6
_chemical_formula_sum 'Cs1 Rb2 Tm1 Cl6'
_cell_volume 403.02533149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77810500 0.22189500 0.22189500 1
Cl Cl5 1 0.22189500 0.22189500 0.77810500 1
Cl Cl6 1 0.22189500 0.77810500 0.77810500 1
Cl Cl7 1 0.22189500 0.77810500 0.22189500 1
Cl Cl8 1 0.77810500 0.22189500 0.77810500 1
Cl Cl9 1 0.77810500 0.77810500 0.22189500 1
|
# generated using pymatgen
data_CsRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72548400
_cell_length_b 11.72548400
_cell_length_c 11.72548400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2TmCl6
_chemical_formula_sum 'Cs4 Rb8 Tm4 Cl24'
_cell_volume 1612.10132650
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22189500 0.00000000 1.0
Cl Cl17 1 0.72189500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77810500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72189500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27810500 1.0
Cl Cl21 1 0.77810500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72189500 0.50000000 1.0
Cl Cl23 1 0.72189500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27810500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22189500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77810500 1.0
Cl Cl27 1 0.77810500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22189500 0.50000000 1.0
Cl Cl29 1 0.22189500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77810500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22189500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77810500 1.0
Cl Cl33 1 0.27810500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72189500 0.00000000 1.0
Cl Cl35 1 0.22189500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27810500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72189500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27810500 1.0
Cl Cl39 1 0.27810500 0.50000000 0.00000000 1.0
|
[
[
4.786908798384246,
3.384855672259049,
8.291169250000001
],
[
2.393454399192123,
1.692427836129524,
4.145584625000002
],
[
7.180363197576369,
5.077283508388572,
12.436753874999999
],
[
0,
0,
0
],
[
3.4556455270095956,
5.267546245726253,
5.985353625728753
],
[
2.1243822556349454,
1.5021650987918418,
8.29116925
],
[
6.118172069758898,
1.5021650987918433,
10.59698487427125
],
[
3.4556455270095956,
5.267546245726253,
10.59698487427125
],
[
6.118172069758897,
1.5021650987918425,
5.985353625728751
],
[
7.449435341133547,
5.267546245726253,
8.291169250000003
]
] |
[
[
7.18036319757637,
0,
4.145584625000001
],
[
2.3934543991921213,
6.769711344518096,
4.1455846250000015
],
[
0,
0,
8.291169249999998
]
] |
[
55,
37,
37,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.430871
| 4.4458
| 0.079072
| 225
| 225
|
[
"Cl",
"Cs",
"Rb",
"Tm"
] |
mp-1211717
|
mp-1211717
|
K2RbTmV2O8
|
# generated using pymatgen
data_K2RbTmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97245546
_cell_length_b 5.97245546
_cell_length_c 7.81178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999406
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbTmV2O8
_chemical_formula_sum 'K2 Rb1 Tm1 V2 O8'
_cell_volume 241.31621312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70251000 1
K K1 1 0.66666700 0.33333300 0.29749000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25400700 1
V V5 1 0.66666700 0.33333300 0.74599300 1
O O6 1 0.33333300 0.66666700 0.03808300 1
O O7 1 0.66666700 0.33333300 0.96191700 1
O O8 1 0.17260500 0.82739500 0.32998500 1
O O9 1 0.82739500 0.17260500 0.67001500 1
O O10 1 0.17260500 0.34521000 0.32998500 1
O O11 1 0.82739500 0.65479000 0.67001500 1
O O12 1 0.65479000 0.82739500 0.32998500 1
O O13 1 0.34521000 0.17260500 0.67001500 1
|
# generated using pymatgen
data_K2RbTmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97245546
_cell_length_b 5.97245546
_cell_length_c 7.81178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbTmV2O8
_chemical_formula_sum 'K2 Rb1 Tm1 V2 O8'
_cell_volume 241.31619836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70251000 1.0
K K1 1 0.66666667 0.33333333 0.29749000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25400700 1.0
V V5 1 0.66666667 0.33333333 0.74599300 1.0
O O6 1 0.33333333 0.66666667 0.03808300 1.0
O O7 1 0.66666667 0.33333333 0.96191700 1.0
O O8 1 0.17260500 0.82739500 0.32998500 1.0
O O9 1 0.82739500 0.17260500 0.67001500 1.0
O O10 1 0.17260500 0.34521000 0.32998500 1.0
O O11 1 0.82739500 0.65479000 0.67001500 1.0
O O12 1 0.65479000 0.82739500 0.32998500 1.0
O O13 1 0.34521000 0.17260500 0.67001500 1.0
|
[
[
2.9862279981126836,
1.7240993321787121,
2.3239264322000013
],
[
1.0372274892228448e-15,
3.4481986643574243,
5.4878535678
],
[
0,
0,
0
],
[
0,
0,
3.90589
],
[
2.9862279981126836,
1.7240993321787121,
5.827533197540001
],
[
1.0372274892228448e-15,
3.4481986643574243,
1.9842468024600006
],
[
2.9862279981126836,
1.7240993321787121,
7.514283982260001
],
[
1.0372274892228448e-15,
3.4481986643574243,
0.2974960177400006
],
[
2.986227998112683,
3.386769005151897,
5.234009776700002
],
[
1.7376319200578196e-15,
1.785528991384239,
2.5777702233
],
[
4.426142345382647,
0.8927644956921199,
5.234009776700002
],
[
-1.4399143472699636,
4.279533500844016,
2.5777702233000004
],
[
1.5463136508427193,
0.89276449569212,
5.234009776700001
],
[
1.439914347269965,
4.279533500844016,
2.577770223300002
]
] |
[
[
5.972455996225368,
0,
1.6918590880552869e-15
],
[
-2.9862279981126836,
5.172297996536136,
3.6570742310695663e-16
],
[
0,
0,
7.81178
]
] |
[
19,
19,
37,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.748583
| 3.4117
| 0
| 164
| 164
|
[
"K",
"O",
"Rb",
"Tm",
"V"
] |
mp-30454
|
mp-30454
|
ErBiPt
|
# generated using pymatgen
data_ErBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74703551
_cell_length_b 4.74703551
_cell_length_c 4.74703551
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBiPt
_chemical_formula_sum 'Er1 Bi1 Pt1'
_cell_volume 75.64016084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ErBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71332200
_cell_length_b 6.71332200
_cell_length_c 6.71332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBiPt
_chemical_formula_sum 'Er4 Bi4 Pt4'
_cell_volume 302.56064327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.50000000 0.00000000 1.0
Er Er2 1 0.50000000 0.00000000 0.00000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7407022295512125,
1.9379691317287517,
4.747035510000001
],
[
0,
0,
0
],
[
4.111053344326819,
2.9069536975931283,
7.120553265000002
]
] |
[
[
4.111053344326819,
0,
2.3735177550000004
],
[
1.3703511147756064,
3.8759382634575044,
2.3735177550000004
],
[
0,
0,
4.74703551
]
] |
[
68,
83,
78
] |
[
1,
1,
1
] | -1.024905
| 0
| 0
| 216
| 216
|
[
"Er",
"Bi",
"Pt"
] |
mp-22376
|
mp-22376
|
PrNiSn
|
# generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46801414
_cell_length_b 7.46801414
_cell_length_c 4.07440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSn
_chemical_formula_sum 'Pr3 Ni3 Sn3'
_cell_volume 196.79088501
_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
Pr Pr0 1 0.00000000 0.58862600 0.00000000 1
Pr Pr1 1 0.41137400 0.41137400 0.00000000 1
Pr Pr2 1 0.58862600 0.00000000 0.00000000 1
Ni Ni3 1 0.66666700 0.33333300 0.50000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.33333300 0.66666700 0.50000000 1
Sn Sn6 1 0.75062400 0.75062400 0.50000000 1
Sn Sn7 1 0.00000000 0.24937600 0.50000000 1
Sn Sn8 1 0.24937600 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46801414
_cell_length_b 7.46801414
_cell_length_c 4.07440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSn
_chemical_formula_sum 'Pr3 Ni3 Sn3'
_cell_volume 196.79088752
_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
Pr Pr0 1 0.00000000 0.58862600 0.00000000 1.0
Pr Pr1 1 0.41137400 0.41137400 0.00000000 1.0
Pr Pr2 1 0.58862600 0.00000000 0.00000000 1.0
Ni Ni3 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn6 1 0.75062400 0.75062400 0.50000000 1.0
Sn Sn7 1 0.00000000 0.24937600 0.50000000 1.0
Sn Sn8 1 0.24937600 0.00000000 0.50000000 1.0
|
[
[
9.308818368101993e-32,
1.8274575271379372e-17,
4.39586729117164
],
[
4.074404000000002,
3.806932698635475,
5.270080576139699
],
[
4.074404000000001,
2.6605571822659377,
1.5360734815298251
],
[
2.037202000000001,
2.1558299603004714,
3.734007116280388
],
[
0,
0,
0
],
[
2.037202000000002,
4.311659920600943,
9.256077505444707e-8
],
[
2.0372020000000006,
1.612836756539671,
6.536842427535334
],
[
2.037202000000003,
6.467489880901413,
-1.8716634369821972
],
[
2.037202000000002,
4.854653124361742,
2.802835427129189
]
] |
[
[
4.074404,
0,
2.4948529085165867e-16
],
[
2.4761229318645934e-15,
6.467489880901413,
-3.734006931158837
],
[
0,
0,
7.46801414
]
] |
[
59,
59,
59,
28,
28,
28,
50,
50,
50
] |
[
1,
1,
1
] | -0.603637
| 0
| 0.005939
| 189
| 189
|
[
"Ni",
"Pr",
"Sn"
] |
mp-1025268
|
mp-1025268
|
Pu2W2C3
|
# generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271261
_cell_length_b 6.21271261
_cell_length_c 5.69786510
_cell_angle_alpha 67.49926142
_cell_angle_beta 67.49926142
_cell_angle_gamma 30.65489598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu2 W2 C3'
_cell_volume 102.92632641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60564300 0.60564300 0.19091900 1
Pu Pu1 1 0.39435700 0.39435700 0.80908100 1
W W2 1 0.84370300 0.84370300 0.32678800 1
W W3 1 0.15629700 0.15629700 0.67321200 1
C C4 1 0.74925800 0.74925800 0.74403900 1
C C5 1 0.25074200 0.25074200 0.25596100 1
C C6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98346399
_cell_length_b 3.28447600
_cell_length_c 5.69786510
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.37887580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu4 W4 C6'
_cell_volume 205.85265249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10564300 0.50000000 0.80908100 1.0
Pu Pu1 1 0.39435700 0.00000000 0.19091900 1.0
Pu Pu2 1 0.60564300 0.00000000 0.80908100 1.0
Pu Pu3 1 0.89435700 0.50000000 0.19091900 1.0
W W4 1 0.34370300 0.50000000 0.67321200 1.0
W W5 1 0.15629700 0.00000000 0.32678800 1.0
W W6 1 0.84370300 0.00000000 0.67321200 1.0
W W7 1 0.65629700 0.50000000 0.32678800 1.0
C C8 1 0.24925800 0.50000000 0.25596100 1.0
C C9 1 0.25074200 0.00000000 0.74403900 1.0
C C10 1 0.00000000 0.00000000 0.00000000 1.0
C C11 1 0.74925800 0.00000000 0.25596100 1.0
C C12 1 0.75074200 0.50000000 0.74403900 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.135081703542845,
0.9985208791444287,
4.141364020272421
],
[
1.4349154967492763,
4.2315551171913395,
-0.9774001282457063
],
[
0.2997884060098137,
1.709126074690572,
1.093782865558275
],
[
2.2702087942823086,
3.520949921645195,
2.0701810264684393
],
[
0.3495858385148861,
3.891380514237669,
1.2754696063759328
],
[
2.2204113617772356,
1.3386954820980992,
1.8884942856507845
],
[
0,
0,
0
]
] |
[
[
3.1676501344894943,
0,
-0.8682022863200374
],
[
-0.5976529341973723,
5.230075996335768,
-2.1805464316532457
],
[
0,
0,
6.212712609999999
]
] |
[
94,
94,
74,
74,
6,
6,
6
] |
[
1,
1,
1
] | -0.138248
| 0
| 0.021208
| 12
| 12
|
[
"C",
"Pu",
"W"
] |
mp-1227357
|
mp-1227357
|
Be3Cu
|
# generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21262244
_cell_length_b 7.21262244
_cell_length_c 7.21262307
_cell_angle_alpha 33.60308431
_cell_angle_beta 33.60308431
_cell_angle_gamma 33.60308313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Cu
_chemical_formula_sum 'Be9 Cu3'
_cell_volume 102.37423875
_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
Be Be0 1 0.06315100 0.56279500 0.56279500 1
Be Be1 1 0.56191400 0.06210100 0.06210100 1
Be Be2 1 0.56279500 0.56279500 0.06315100 1
Be Be3 1 0.06210100 0.06210100 0.56191400 1
Be Be4 1 0.81243700 0.81243700 0.81243700 1
Be Be5 1 0.31260500 0.31260500 0.31260500 1
Be Be6 1 0.56279500 0.06315100 0.56279500 1
Be Be7 1 0.06210100 0.56191400 0.06210100 1
Be Be8 1 0.12492500 0.12492500 0.12492500 1
Cu Cu9 1 0.62480800 0.62480800 0.62480800 1
Cu Cu10 1 0.00270900 0.00270900 0.00270900 1
Cu Cu11 1 0.49765800 0.49765800 0.49765800 1
|
# generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16972616
_cell_length_b 4.16972616
_cell_length_c 20.39699682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Cu
_chemical_formula_sum 'Be27 Cu9'
_cell_volume 307.12270828
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.16678533 0.33357067 0.27041967 1.0
Be Be1 1 0.83327100 0.66654200 0.10462800 1.0
Be Be2 1 0.66642933 0.83321467 0.27041967 1.0
Be Be3 1 0.33345800 0.16672900 0.10462800 1.0
Be Be4 1 0.00000000 0.00000000 0.18756300 1.0
Be Be5 1 0.66666667 0.33333333 0.02072833 1.0
Be Be6 1 0.16678533 0.83321467 0.27041967 1.0
Be Be7 1 0.83327100 0.16672900 0.10462800 1.0
Be Be8 1 0.66666667 0.33333333 0.20840833 1.0
Be Be9 1 0.83345200 0.66690400 0.60375300 1.0
Be Be10 1 0.49993767 0.99987533 0.43796133 1.0
Be Be11 1 0.33309600 0.16654800 0.60375300 1.0
Be Be12 1 0.00012467 0.50006233 0.43796133 1.0
Be Be13 1 0.66666667 0.33333333 0.52089633 1.0
Be Be14 1 0.33333333 0.66666667 0.35406167 1.0
Be Be15 1 0.83345200 0.16654800 0.60375300 1.0
Be Be16 1 0.49993767 0.50006233 0.43796133 1.0
Be Be17 1 0.33333333 0.66666667 0.54174167 1.0
Be Be18 1 0.50011867 0.00023733 0.93708633 1.0
Be Be19 1 0.16660433 0.33320867 0.77129467 1.0
Be Be20 1 0.99976267 0.49988133 0.93708633 1.0
Be Be21 1 0.66679133 0.83339567 0.77129467 1.0
Be Be22 1 0.33333333 0.66666667 0.85422967 1.0
Be Be23 1 0.00000000 0.00000000 0.68739500 1.0
Be Be24 1 0.50011867 0.49988133 0.93708633 1.0
Be Be25 1 0.16660433 0.83339567 0.77129467 1.0
Be Be26 1 0.00000000 0.00000000 0.87507500 1.0
Cu Cu27 1 0.33333333 0.66666667 0.04185867 1.0
Cu Cu28 1 0.66666667 0.33333333 0.33062433 1.0
Cu Cu29 1 0.33333333 0.66666667 0.16900867 1.0
Cu Cu30 1 0.00000000 0.00000000 0.37519200 1.0
Cu Cu31 1 0.33333333 0.66666667 0.66395767 1.0
Cu Cu32 1 0.00000000 0.00000000 0.50234200 1.0
Cu Cu33 1 0.66666667 0.33333333 0.70852533 1.0
Cu Cu34 1 0.00000000 0.00000000 0.99729100 1.0
Cu Cu35 1 0.66666667 0.33333333 0.83567533 1.0
|
[
[
2.3610737918303077,
0.22455192039151675,
6.605752778630198
],
[
1.2671443504105862,
1.998050193898415,
3.0160469612832412
],
[
3.2673765000184574,
2.001182848042687,
7.207969449825985
],
[
0.36053509364448194,
0.22081833713216875,
2.413626595822274
],
[
4.71670423785836,
2.888858269023813,
6.016910499568292
],
[
1.8148672798945795,
1.11155885217954,
1.2020772705416973
],
[
1.272933707668716,
2.001182848042687,
6.605752778630198
],
[
2.3556524879746474,
0.2208183371321687,
3.0160469612832412
],
[
0.7252676538789536,
0.44420751302291717,
4.810654342700921
],
[
3.6274006986976293,
2.2216882753397873,
2.411883910131818
],
[
0.015727437057098944,
0.009632644809118133,
7.160536351711001
],
[
2.889215530070781,
1.7695691216006317,
4.856633349203886
]
] |
[
[
3.991727694818193,
0,
1.2052915099466543
],
[
1.8138969109769143,
3.555793580331537,
1.2052915099466543
],
[
0,
0,
7.21262307
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29
] |
[
1,
1,
1
] | -0.104868
| 0
| 0.000413
| 160
| 160
|
[
"Be",
"Cu"
] |
mp-862553
|
mp-862553
|
Sc2BeRu
|
# generated using pymatgen
data_Sc2BeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52670952
_cell_length_b 4.52670952
_cell_length_c 4.52670952
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2BeRu
_chemical_formula_sum 'Sc2 Be1 Ru1'
_cell_volume 65.58928291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2BeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40173400
_cell_length_b 6.40173400
_cell_length_c 6.40173400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2BeRu
_chemical_formula_sum 'Sc8 Be4 Ru4'
_cell_volume 262.35713118
_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 0.25000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.75000000 1.0
Be Be8 1 0.00000000 0.00000000 0.00000000 1.0
Be Be9 1 0.00000000 0.50000000 0.50000000 1.0
Be Be10 1 0.50000000 0.00000000 0.50000000 1.0
Be Be11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3067484799576206,
0.9240107114832466,
2.263354759999999
],
[
3.920245439872862,
2.77203213444974,
6.790064279999999
],
[
0,
0,
0
],
[
2.613496959915242,
1.8480214229664929,
4.526709519999999
]
] |
[
[
3.920245439872862,
0,
2.2633547600000004
],
[
1.3067484799576206,
3.6960428459329866,
2.26335476
],
[
0,
0,
4.526709519999999
]
] |
[
21,
21,
4,
44
] |
[
1,
1,
1
] | -0.339953
| 0
| 0.039437
| 225
| 225
|
[
"Sc",
"Be",
"Ru"
] |
mp-1173475
|
mp-1173475
|
Nb2SiTe4
|
# generated using pymatgen
data_Nb2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05420099
_cell_length_b 6.39387081
_cell_length_c 7.87333192
_cell_angle_alpha 97.14535759
_cell_angle_beta 104.57194105
_cell_angle_gamma 89.97959760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2SiTe4
_chemical_formula_sum 'Nb4 Si2 Te8'
_cell_volume 389.16482449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.08624600 0.10335000 0.00017600 1
Nb Nb1 1 0.41375400 0.89665000 0.99982400 1
Nb Nb2 1 0.58599300 0.39650400 0.99987700 1
Nb Nb3 1 0.91400700 0.60349600 0.00012300 1
Si Si4 1 0.25000000 0.50000000 0.00000000 1
Si Si5 1 0.75000000 0.00000000 0.00000000 1
Te Te6 1 0.08165100 0.74049900 0.75165800 1
Te Te7 1 0.20416800 0.81646000 0.24840300 1
Te Te8 1 0.29583200 0.18354000 0.75159700 1
Te Te9 1 0.41834900 0.25950100 0.24834200 1
Te Te10 1 0.58165300 0.68353900 0.75154200 1
Te Te11 1 0.70386800 0.75899700 0.24801900 1
Te Te12 1 0.79613200 0.24100300 0.75198100 1
Te Te13 1 0.91834700 0.31646100 0.24845800 1
|
# generated using pymatgen
data_Nb2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39387081
_cell_length_b 7.87333192
_cell_length_c 8.05420099
_cell_angle_alpha 104.57194105
_cell_angle_beta 89.97959760
_cell_angle_gamma 97.14535759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2SiTe4
_chemical_formula_sum 'Nb4 Si2 Te8'
_cell_volume 389.16482451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.10335000 0.00017600 0.33624600 1.0
Nb Nb1 1 0.89665000 0.99982400 0.66375400 1.0
Nb Nb2 1 0.39650400 0.99987700 0.83599300 1.0
Nb Nb3 1 0.60349600 0.00012300 0.16400700 1.0
Si Si4 1 0.50000000 0.00000000 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Te Te6 1 0.74049900 0.75165800 0.33165100 1.0
Te Te7 1 0.81646000 0.24840300 0.45416800 1.0
Te Te8 1 0.18354000 0.75159700 0.54583200 1.0
Te Te9 1 0.25950100 0.24834200 0.66834900 1.0
Te Te10 1 0.68353900 0.75154200 0.83165300 1.0
Te Te11 1 0.75899700 0.24801900 0.95386800 1.0
Te Te12 1 0.24100300 0.75198100 0.04613200 1.0
Te Te13 1 0.31646100 0.24845800 0.16834700 1.0
|
[
[
5.733236138050602,
0.0013300254584635543,
7.361948490199189
],
[
1.6392691455415143,
7.555632806720902,
6.7025240371031245
],
[
4.837189720584407,
7.556033325751007,
5.316520226277173
],
[
2.535315563007709,
0.0009295064283580585,
0.6937513110251402
],
[
4.175570081276885,
7.556962832179364,
8.022683391118122
],
[
0.9786348789616534,
7.556962832179364,
3.9944445024339306
],
[
2.3948144997225684,
5.680251568510276,
8.88611326743952
],
[
1.416626813904587,
1.8771722384018508,
6.902268839435627
],
[
5.955878469687529,
5.679790593777513,
7.162203687866688
],
[
4.977690783869548,
1.8767112636690877,
5.178359259862793
],
[
2.75889583632436,
5.679374960821745,
4.858896566112473
],
[
1.7836619931723454,
1.8742703646742933,
2.8769547723712803
],
[
5.588843290419771,
5.6826924675050705,
3.1333167649310334
],
[
4.6136094472677565,
1.8775878713576204,
1.1513749711898422
]
] |
[
[
6.393870404630463,
0,
0.0022767873683833166
],
[
0.9786348789616534,
7.556962832179364,
1.9808942549339295
],
[
0,
0,
8.05420099
]
] |
[
41,
41,
41,
41,
14,
14,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.725848
| 0.3216
| 0.011956
| 2
| 2
|
[
"Nb",
"Si",
"Te"
] |
mp-1080834
|
mp-1080834
|
Na5As4
|
# generated using pymatgen
data_Na5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74821362
_cell_length_b 5.74821362
_cell_length_c 9.67782653
_cell_angle_alpha 72.01458308
_cell_angle_beta 72.01458308
_cell_angle_gamma 47.80989115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5As4
_chemical_formula_sum 'Na5 As4'
_cell_volume 223.00479134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09957800 0.09957800 0.61488300 1
Na Na1 1 0.90042200 0.90042200 0.38511700 1
Na Na2 1 0.75489800 0.75489800 0.83522100 1
Na Na3 1 0.24510200 0.24510200 0.16477900 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.45649600 0.45649600 0.82787700 1
As As6 1 0.54350400 0.54350400 0.17212300 1
As As7 1 0.39258400 0.39258400 0.60579500 1
As As8 1 0.60741600 0.60741600 0.39420500 1
|
# generated using pymatgen
data_Na5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51025200
_cell_length_b 4.65858800
_cell_length_c 9.67782653
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.73968180
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5As4
_chemical_formula_sum 'Na10 As8'
_cell_volume 446.00958274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09957800 0.00000000 0.38511700 1.0
Na Na1 1 0.90042200 0.00000000 0.61488300 1.0
Na Na2 1 0.75489800 0.00000000 0.16477900 1.0
Na Na3 1 0.24510200 0.00000000 0.83522100 1.0
Na Na4 1 0.00000000 0.00000000 0.00000000 1.0
Na Na5 1 0.59957800 0.50000000 0.38511700 1.0
Na Na6 1 0.40042200 0.50000000 0.61488300 1.0
Na Na7 1 0.25489800 0.50000000 0.16477900 1.0
Na Na8 1 0.74510200 0.50000000 0.83522100 1.0
Na Na9 1 0.50000000 0.50000000 0.00000000 1.0
As As10 1 0.95649600 0.50000000 0.17212300 1.0
As As11 1 0.04350400 0.50000000 0.82787700 1.0
As As12 1 0.89258400 0.50000000 0.39420500 1.0
As As13 1 0.10741600 0.50000000 0.60579500 1.0
As As14 1 0.45649600 0.00000000 0.17212300 1.0
As As15 1 0.54350400 0.00000000 0.82787700 1.0
As As16 1 0.39258400 0.00000000 0.39420500 1.0
As As17 1 0.60741600 0.00000000 0.60579500 1.0
|
[
[
0.8198303249753655,
0.9548085383306355,
6.328334126616254
],
[
5.688268967829463,
4.179647279451776,
6.061526226478074
],
[
4.7142768500854215,
3.362981274898577,
9.960017833798952
],
[
1.7938224427194056,
1.7714745428838337,
2.4298425192953768
],
[
0,
0,
0
],
[
2.578474202568812,
1.3304966705177736,
8.898982036841073
],
[
3.9296250902360157,
3.8039591472646364,
3.4908783162532564
],
[
2.9853779553421314,
3.127073567894747,
7.2703129374972635
],
[
3.5227213374626962,
2.007382249887664,
5.119547415597065
]
] |
[
[
4.519666226154606,
0,
1.1291852651014846
],
[
1.9884330666502212,
5.13445581778241,
1.6508958827999607
],
[
0,
0,
9.609779205192883
]
] |
[
11,
11,
11,
11,
11,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.390719
| 0
| 0.002089
| 12
| 12
|
[
"As",
"Na"
] |
mp-1218771
|
mp-1218771
|
Sr2NdCu2RuO9
|
# generated using pymatgen
data_Sr2NdCu2RuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56480928
_cell_length_b 5.56480928
_cell_length_c 6.81819500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu2RuO9
_chemical_formula_sum 'Sr2 Nd1 Cu2 Ru1 O9'
_cell_volume 182.85239644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666700 0.33333300 0.82611700 1
Sr Sr1 1 0.33333300 0.66666700 0.17388300 1
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.66666700 0.33333300 0.34108200 1
Cu Cu4 1 0.33333300 0.66666700 0.65891800 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.16134300 0.83865700 0.82925100 1
O O8 1 0.83865700 0.16134300 0.17074900 1
O O9 1 0.67731300 0.83865700 0.82925100 1
O O10 1 0.32268700 0.16134300 0.17074900 1
O O11 1 0.00000000 0.50000000 0.50000000 1
O O12 1 0.50000000 0.00000000 0.50000000 1
O O13 1 0.16134300 0.32268700 0.82925100 1
O O14 1 0.83865700 0.67731300 0.17074900 1
|
# generated using pymatgen
data_Sr2NdCu2RuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56480928
_cell_length_b 5.56480928
_cell_length_c 6.81819500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu2RuO9
_chemical_formula_sum 'Sr2 Nd1 Cu2 Ru1 O9'
_cell_volume 182.85238051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.82611700 1.0
Sr Sr1 1 0.33333333 0.66666667 0.17388300 1.0
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.34108200 1.0
Cu Cu4 1 0.33333333 0.66666667 0.65891800 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.16134300 0.83865700 0.82925100 1.0
O O8 1 0.83865700 0.16134300 0.17074900 1.0
O O9 1 0.67731400 0.83865700 0.82925100 1.0
O O10 1 0.32268600 0.16134300 0.17074900 1.0
O O11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.50000000 0.00000000 0.50000000 1.0
O O13 1 0.16134300 0.32268600 0.82925100 1.0
O O14 1 0.83865700 0.67731400 0.17074900 1.0
|
[
[
-1.0684186871049984e-15,
3.2128439978804906,
1.1855682011850017
],
[
2.782404998317379,
1.6064219989402455,
5.632626798815001
],
[
0,
0,
3.4090975
],
[
-1.0684186871049984e-15,
3.2128439978804906,
4.492631413010001
],
[
2.782404998317379,
1.6064219989402455,
2.3255635869900013
],
[
0,
0,
0
],
[
-2.6645352591003757e-15,
4.819265996820737,
3.4090975000000014
],
[
2.7824049983173773,
3.264156329370641,
1.1641999780550019
],
[
-2.454666568019305e-16,
1.5551096674500964,
5.653995021945001
],
[
1.3467674913355607,
0.7775596529910446,
1.164199978055001
],
[
1.4356375069818166,
4.041706343829691,
5.6539950219450015
],
[
4.173607497476068,
2.4096329984103684,
3.409097500000002
],
[
1.3912024991586887,
2.409632998410368,
3.409097500000001
],
[
4.218042505299197,
0.777559652991045,
1.1641999780550025
],
[
-1.4356375069818208,
4.041706343829692,
5.653995021945001
]
] |
[
[
5.564809996634759,
0,
1.5763823746977276e-15
],
[
-2.782404998317382,
4.819265996820737,
3.407462936308744e-16
],
[
0,
0,
6.818195
]
] |
[
38,
38,
60,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.116822
| 0
| 0.06135
| 164
| 164
|
[
"Cu",
"Nd",
"O",
"Ru",
"Sr"
] |
mp-755096
|
mp-755096
|
Li2TiNiO4
|
# generated using pymatgen
data_Li2TiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97538817
_cell_length_b 9.83342416
_cell_length_c 5.12938546
_cell_angle_alpha 79.23012100
_cell_angle_beta 89.99977351
_cell_angle_gamma 90.00061371
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiNiO4
_chemical_formula_sum 'Li4 Ti2 Ni2 O8'
_cell_volume 147.43335172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.50000000 0.75000000 0.25000000 1
Li Li3 1 0.50000000 0.25000000 0.75000000 1
Ti Ti4 1 0.00000000 0.75000100 0.75000000 1
Ti Ti5 1 0.00000000 0.24999900 0.25000000 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00001100 0.12920800 0.59866900 1
O O9 1 0.00001100 0.62920800 0.09867300 1
O O10 1 0.99998900 0.87079200 0.40133100 1
O O11 1 0.99998900 0.37079200 0.90132700 1
O O12 1 0.50001200 0.86334000 0.86657300 1
O O13 1 0.50001200 0.36334100 0.36657200 1
O O14 1 0.49998800 0.13666000 0.13342700 1
O O15 1 0.49998800 0.63666000 0.63342800 1
|
# generated using pymatgen
data_Li2TiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10284508
_cell_length_b 2.97538817
_cell_length_c 5.12938546
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.81731738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiNiO4
_chemical_formula_sum 'Li2 Ti1 Ni1 O4'
_cell_volume 73.71667592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.74158400 0.00000000 0.27212100 1.0
O O5 1 0.25841600 0.00000000 0.72787900 1.0
O O6 1 0.27331900 0.50000000 0.27008700 1.0
O O7 1 0.72668100 0.50000000 0.72991300 1.0
|
[
[
0.00001527160307705308,
2.5195172661744083,
4.437461055451625
],
[
0,
0,
0
],
[
1.4877017207161962,
1.2597586330872041,
2.218746462804183
],
[
1.4877169923192732,
3.779275899261612,
6.65620751825581
],
[
0.000022907404615579624,
3.7792758992616124,
1.739469669753277
],
[
0.000007635801538526543,
1.259758633087204,
7.135452441149972
],
[
1.4877093565177346,
2.5195172661744083,
-0.4792350894700031
],
[
1.4876940849146574,
2.5992415067333738e-17,
4.916728015078371
],
[
0.00005101454055319504,
3.0167137644467337,
7.98904162825459
],
[
0.000035743059648966586,
0.4972166544104547,
3.551576738794767
],
[
2.975367698494916,
2.0223207679020834,
0.8859123528054025
],
[
2.97538296997582,
4.541817877938361,
5.3233772422652255
],
[
1.4877562574904821,
4.366691271801111,
0.5132396849744951
],
[
1.4877409858568618,
1.8471689665921704,
5.90919391460076
],
[
1.4876624555449869,
0.6723432605477055,
8.361714296085497
],
[
1.4876777271786075,
3.1918655657566464,
2.965750233035074
]
] |
[
[
2.975388169829315,
0,
0.00003187015674280484
],
[
0.000030543206154106144,
5.039034532348817,
-0.958502049096749
],
[
0,
0,
9.83342416
]
] |
[
3,
3,
3,
3,
22,
22,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.506218
| 1.6489
| 0.034769
| 10
| 10
|
[
"Li",
"Ni",
"O",
"Ti"
] |
mp-569393
|
mp-569393
|
GdTlSe2
|
# generated using pymatgen
data_GdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15566107
_cell_length_b 8.15566107
_cell_length_c 8.15566084
_cell_angle_alpha 30.15560920
_cell_angle_beta 30.15560920
_cell_angle_gamma 30.15560858
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTlSe2
_chemical_formula_sum 'Gd1 Tl1 Se2'
_cell_volume 121.28801354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.76486500 0.76486500 0.76486500 1
Se Se3 1 0.23513500 0.23513500 0.23513500 1
|
# generated using pymatgen
data_GdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24307201
_cell_length_b 4.24307201
_cell_length_c 23.33714369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTlSe2
_chemical_formula_sum 'Gd3 Tl3 Se6'
_cell_volume 363.86403976
_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
Gd Gd0 1 0.66666667 0.33333333 0.83333333 1.0
Gd Gd1 1 0.33333333 0.66666667 0.16666667 1.0
Gd Gd2 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.00000000 0.00000000 0.76486500 1.0
Se Se7 1 0.33333333 0.66666667 0.90180167 1.0
Se Se8 1 0.66666667 0.33333333 0.09819833 1.0
Se Se9 1 0.00000000 0.00000000 0.23513500 1.0
Se Se10 1 0.33333333 0.66666667 0.43153167 1.0
Se Se11 1 0.66666667 0.33333333 0.56846833 1.0
|
[
[
2.9984092830725495,
1.8149430176269092,
5.181582574676801
],
[
0,
0,
0
],
[
4.586756632594572,
2.7763727823544118,
7.441486718413941
],
[
1.4100619335505282,
0.8535132528994068,
2.9216784309396595
]
] |
[
[
4.096997849959991,
0,
1.103752154676801
],
[
1.899820716185109,
3.629886035253819,
1.103752154676801
],
[
0,
0,
8.15566084
]
] |
[
64,
81,
34,
34
] |
[
1,
1,
1
] | -1.633996
| 0.831
| 0
| 166
| 166
|
[
"Gd",
"Se",
"Tl"
] |
mp-865874
|
mp-865874
|
Li2AgHg
|
# generated using pymatgen
data_Li2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59746263
_cell_length_b 4.59746263
_cell_length_c 4.59746263
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgHg
_chemical_formula_sum 'Li2 Ag1 Hg1'
_cell_volume 68.71311307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50179400
_cell_length_b 6.50179400
_cell_length_c 6.50179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgHg
_chemical_formula_sum 'Li8 Ag4 Hg4'
_cell_volume 274.85245275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3271731435098726,
0.9384531295844988,
2.298731314999999
],
[
3.981519430529617,
2.815359388753494,
6.896193944999999
],
[
2.654346287019745,
1.8769062591689958,
4.597462629999999
],
[
0,
0,
0
]
] |
[
[
3.9815194305296173,
0,
2.2987313149999995
],
[
1.3271731435098717,
3.7538125183379916,
2.2987313149999995
],
[
0,
0,
4.59746263
]
] |
[
3,
3,
47,
80
] |
[
1,
1,
1
] | -0.300053
| 0
| 0
| 225
| 225
|
[
"Li",
"Ag",
"Hg"
] |
mp-1018668
|
mp-1018668
|
CeTlCd
|
# generated using pymatgen
data_CeTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08936802
_cell_length_b 5.08936802
_cell_length_c 7.02578700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000026
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTlCd
_chemical_formula_sum 'Ce2 Tl2 Cd2'
_cell_volume 157.59895111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.33333300 0.66666700 0.75000000 1
Tl Tl3 1 0.66666700 0.33333300 0.25000000 1
Cd Cd4 1 0.33333300 0.66666700 0.25000000 1
Cd Cd5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_CeTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08936802
_cell_length_b 5.08936802
_cell_length_c 7.02578700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTlCd
_chemical_formula_sum 'Ce2 Tl2 Cd2'
_cell_volume 157.59895153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl3 1 0.66666667 0.33333333 0.25000000 1.0
Cd Cd4 1 0.33333333 0.66666667 0.25000000 1.0
Cd Cd5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.5128935
],
[
0,
0,
0
],
[
2.5446839999996507,
1.4691740001006046,
1.7564467500000012
],
[
-2.6235931945466737e-16,
2.9383480002012097,
5.269340250000001
],
[
2.5446839999996507,
1.4691740001006046,
5.269340250000001
],
[
-2.6235931945466737e-16,
2.9383480002012097,
1.7564467500000007
]
] |
[
[
5.0893679999993005,
0,
1.4417006184220469e-15
],
[
-2.5446839999996507,
4.407522000301814,
3.1163391276879517e-16
],
[
0,
0,
7.025787
]
] |
[
58,
58,
81,
81,
48,
48
] |
[
1,
1,
1
] | -0.222813
| 0
| 0.029532
| 194
| 194
|
[
"Cd",
"Ce",
"Tl"
] |
mp-755989
|
mp-755989
|
V4CoNiO12
|
# generated using pymatgen
data_V4CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87399329
_cell_length_b 6.79818103
_cell_length_c 6.79765891
_cell_angle_alpha 95.84310929
_cell_angle_beta 74.68344176
_cell_angle_gamma 105.31524433
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CoNiO12
_chemical_formula_sum 'V4 Co1 Ni1 O12'
_cell_volume 252.35856964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75443600 0.20626300 0.61258400 1
V V1 1 0.74555100 0.61256500 0.20623100 1
V V2 1 0.25564400 0.38785300 0.79417200 1
V V3 1 0.24435400 0.79416300 0.38784900 1
Co Co4 1 0.75011200 0.08328300 0.08320700 1
Ni Ni5 1 0.24998100 0.91447600 0.91451300 1
O O6 1 0.63498300 0.03646700 0.80783500 1
O O7 1 0.86499300 0.80780900 0.03644400 1
O O8 1 0.77057600 0.08986500 0.38130500 1
O O9 1 0.72942500 0.38129600 0.08985200 1
O O10 1 0.14010000 0.19262700 0.96276800 1
O O11 1 0.35985500 0.96272000 0.19260600 1
O O12 1 0.55425800 0.37280900 0.64882600 1
O O13 1 0.94574600 0.64882200 0.37279600 1
O O14 1 0.05317300 0.35005600 0.62877500 1
O O15 1 0.44680700 0.62875400 0.35007700 1
O O16 1 0.27398300 0.61911500 0.91103800 1
O O17 1 0.22602300 0.91105700 0.61912300 1
|
# generated using pymatgen
data_V4CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09121313
_cell_length_b 9.11121735
_cell_length_c 5.87399329
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.84710890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CoNiO12
_chemical_formula_sum 'V8 Co2 Ni2 O24'
_cell_volume 504.71714095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70319850 0.09053850 0.49567600 1.0
V V1 1 0.29680150 0.09053850 0.50432400 1.0
V V2 1 0.70319750 0.90894950 0.99446800 1.0
V V3 1 0.29680250 0.90894950 0.00553200 1.0
V V4 1 0.20319850 0.59053850 0.49567600 1.0
V V5 1 0.79680150 0.59053850 0.50432400 1.0
V V6 1 0.20319750 0.40894950 0.99446800 1.0
V V7 1 0.79680250 0.40894950 0.00553200 1.0
Co Co8 1 0.50000000 0.41671700 0.50000000 1.0
Co Co9 1 0.00000000 0.91671700 0.50000000 1.0
Ni Ni10 1 0.50000000 0.58546750 0.00000000 1.0
Ni Ni11 1 0.00000000 0.08546750 0.00000000 1.0
O O12 1 0.88572200 0.07781100 0.61512900 1.0
O O13 1 0.11427800 0.07781100 0.38487100 1.0
O O14 1 0.64575800 0.26437700 0.47953600 1.0
O O15 1 0.35424200 0.26437700 0.52046400 1.0
O O16 1 0.88510850 0.92226450 0.11001200 1.0
O O17 1 0.11489150 0.92226450 0.88998800 1.0
O O18 1 0.63804650 0.98914450 0.69585400 1.0
O O19 1 0.36195350 0.98914450 0.30414600 1.0
O O20 1 0.63939750 0.01054650 0.19693900 1.0
O O21 1 0.36060250 0.01054650 0.80306100 1.0
O O22 1 0.64599950 0.73488550 0.97612900 1.0
O O23 1 0.35400050 0.73488550 0.02387100 1.0
O O24 1 0.38572200 0.57781100 0.61512900 1.0
O O25 1 0.61427800 0.57781100 0.38487100 1.0
O O26 1 0.14575800 0.76437700 0.47953600 1.0
O O27 1 0.85424200 0.76437700 0.52046400 1.0
O O28 1 0.38510850 0.42226450 0.11001200 1.0
O O29 1 0.61489150 0.42226450 0.88998800 1.0
O O30 1 0.13804650 0.48914450 0.69585400 1.0
O O31 1 0.86195350 0.48914450 0.30414600 1.0
O O32 1 0.13939750 0.51054650 0.19693900 1.0
O O33 1 0.86060250 0.51054650 0.80306100 1.0
O O34 1 0.14599950 0.23488550 0.97612900 1.0
O O35 1 0.85400050 0.23488550 0.02387100 1.0
|
[
[
5.298545350190686,
4.013849429931119,
6.990401412464149
],
[
4.568700017435273,
1.3512925276927321,
3.9332915623023053
],
[
2.7763471578182837,
5.20367301376996,
5.107711103829479
],
[
2.032926725566443,
2.541312681280208,
2.046836281528022
],
[
4.388817667017956,
0.5451993024895831,
7.453385945526641
],
[
2.9454997025333034,
5.992186351120169,
1.6021266071127467
],
[
4.948298424611932,
5.293197429623374,
8.09449492592745
],
[
4.961465828138669,
0.23879293064201756,
2.6738028358313137
],
[
5.00323726275336,
2.4984342667779202,
7.64668420532326
],
[
4.282729567341214,
0.5887395018122755,
5.399942394501133
],
[
2.403673437640637,
6.3083687917998565,
6.372300981210534
],
[
2.360797402788373,
1.2620171001875875,
0.9450397387009186
],
[
4.225062973589658,
4.251318790932326,
5.572696912562391
],
[
5.981414989319175,
2.4426805337400284,
4.112680353456149
],
[
1.3526908990730253,
4.119938123269526,
4.936068602908362
],
[
3.116739382921204,
2.293818263098606,
3.4592820901986103
],
[
3.0756694858615363,
5.96941702190326,
3.644878340161358
],
[
2.3158135798084207,
4.056695082808633,
1.3837788031122913
]
] |
[
[
5.665391207544224,
0,
1.5514959350399935
],
[
1.6722119238110233,
6.552324954506025,
0.6920344132514177
],
[
0,
0,
6.79818103
]
] |
[
23,
23,
23,
23,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.11357
| 2.1374
| 0.00022
| 5
| 5
|
[
"Co",
"Ni",
"O",
"V"
] |
mp-14152
|
mp-14152
|
SmNbO4
|
# generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74908716
_cell_length_b 6.74908716
_cell_length_c 5.21643713
_cell_angle_alpha 68.81588520
_cell_angle_beta 68.81588520
_cell_angle_gamma 114.54383988
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNbO4
_chemical_formula_sum 'Sm2 Nb2 O8'
_cell_volume 160.76766808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62796900 0.37203100 0.75000000 1
Sm Sm1 1 0.37203100 0.62796900 0.25000000 1
Nb Nb2 1 0.10867400 0.89132600 0.75000000 1
Nb Nb3 1 0.89132600 0.10867400 0.25000000 1
O O4 1 0.78601800 0.71947800 0.19285500 1
O O5 1 0.28052200 0.21398200 0.30714500 1
O O6 1 0.21398200 0.28052200 0.80714500 1
O O7 1 0.71947800 0.78601800 0.69285500 1
O O8 1 0.36469600 0.94759800 0.84125000 1
O O9 1 0.05240200 0.63530400 0.65875000 1
O O10 1 0.63530400 0.05240200 0.15875000 1
O O11 1 0.94759800 0.36469600 0.34125000 1
|
# generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29782400
_cell_length_b 11.35528400
_cell_length_c 5.21643713
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.94281602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNbO4
_chemical_formula_sum 'Sm4 Nb4 O16'
_cell_volume 321.53533607
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.37203100 0.25000000 1.0
Sm Sm1 1 0.50000000 0.12796900 0.75000000 1.0
Sm Sm2 1 0.50000000 0.87203100 0.25000000 1.0
Sm Sm3 1 0.00000000 0.62796900 0.75000000 1.0
Nb Nb4 1 0.50000000 0.39132600 0.25000000 1.0
Nb Nb5 1 0.00000000 0.10867400 0.75000000 1.0
Nb Nb6 1 0.00000000 0.89132600 0.25000000 1.0
Nb Nb7 1 0.50000000 0.60867400 0.75000000 1.0
O O8 1 0.25274800 0.46673000 0.80714500 1.0
O O9 1 0.74725200 0.46673000 0.69285500 1.0
O O10 1 0.24725200 0.03327000 0.19285500 1.0
O O11 1 0.75274800 0.03327000 0.30714500 1.0
O O12 1 0.65614700 0.29145100 0.15875000 1.0
O O13 1 0.34385300 0.29145100 0.34125000 1.0
O O14 1 0.84385300 0.20854900 0.84125000 1.0
O O15 1 0.15614700 0.20854900 0.65875000 1.0
O O16 1 0.75274800 0.96673000 0.80714500 1.0
O O17 1 0.24725200 0.96673000 0.69285500 1.0
O O18 1 0.74725200 0.53327000 0.19285500 1.0
O O19 1 0.25274800 0.53327000 0.30714500 1.0
O O20 1 0.15614700 0.79145100 0.15875000 1.0
O O21 1 0.84385300 0.79145100 0.34125000 1.0
O O22 1 0.34385300 0.70854900 0.84125000 1.0
O O23 1 0.65614700 0.70854900 0.65875000 1.0
|
[
[
2.5933001701526495,
1.8219874124570312,
3.082597379451066
],
[
1.1088572934473324,
3.075420095135161,
-0.27909826003485744
],
[
-0.34811927703553747,
4.365186644112118,
3.179163898086208
],
[
4.050276740635519,
0.532220863480074,
-0.37566477866999975
],
[
-0.1458384138833273,
1.0479570532895923,
5.8192581226088125
],
[
1.1696886662311963,
3.523576958747415,
4.040220759107892
],
[
3.8479958774833096,
3.849450454302599,
-3.0157590031926045
],
[
2.532468797368786,
1.3738305488447775,
-1.2367216396916834
],
[
3.1241445402805965,
3.1113425792033502,
1.128157901570095
],
[
0.30404225954257197,
4.640773559379346,
1.4369973986232314
],
[
0.5780129233193847,
1.7860649283888421,
1.6753412178461138
],
[
3.39811520405741,
0.25663394821284685,
1.3665017207929768
]
] |
[
[
4.86393130724834,
0,
-1.8850433866657017
],
[
-1.1617738436483582,
4.897407507592192,
-2.0605446539180896
],
[
0,
0,
6.74908716
]
] |
[
62,
62,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.537961
| 3.6614
| 0
| 15
| 15
|
[
"Nb",
"O",
"Sm"
] |
mp-1189727
|
mp-1189727
|
La(CoB)4
|
# generated using pymatgen
data_La(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14001800
_cell_length_b 7.14001800
_cell_length_c 3.79223600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(CoB)4
_chemical_formula_sum 'La2 Co8 B8'
_cell_volume 193.32764914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.38523300 0.14312100 0.89472300 1
Co Co3 1 0.61476700 0.85687900 0.89472300 1
Co Co4 1 0.35687900 0.88523300 0.39472300 1
Co Co5 1 0.64312100 0.11476700 0.39472300 1
Co Co6 1 0.11476700 0.35687900 0.60527700 1
Co Co7 1 0.88523300 0.64312100 0.60527700 1
Co Co8 1 0.14312100 0.61476700 0.10527700 1
Co Co9 1 0.85687900 0.38523300 0.10527700 1
B B10 1 0.79361100 0.66064000 0.10297600 1
B B11 1 0.20638900 0.33936000 0.10297600 1
B B12 1 0.83936000 0.29361100 0.60297600 1
B B13 1 0.16064000 0.70638900 0.60297600 1
B B14 1 0.70638900 0.83936000 0.39702400 1
B B15 1 0.29361100 0.16064000 0.39702400 1
B B16 1 0.66064000 0.20638900 0.89702400 1
B B17 1 0.33936000 0.79361100 0.89702400 1
|
# generated using pymatgen
data_La(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14001800
_cell_length_b 7.14001800
_cell_length_c 3.79223600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(CoB)4
_chemical_formula_sum 'La2 Co8 B8'
_cell_volume 193.32764914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.14312100 0.38523300 0.89472300 1.0
Co Co3 1 0.85687900 0.61476700 0.89472300 1.0
Co Co4 1 0.88523300 0.35687900 0.39472300 1.0
Co Co5 1 0.11476700 0.64312100 0.39472300 1.0
Co Co6 1 0.35687900 0.11476700 0.60527700 1.0
Co Co7 1 0.64312100 0.88523300 0.60527700 1.0
Co Co8 1 0.61476700 0.14312100 0.10527700 1.0
Co Co9 1 0.38523300 0.85687900 0.10527700 1.0
B B10 1 0.66064000 0.79361100 0.10297600 1.0
B B11 1 0.33936000 0.20638900 0.10297600 1.0
B B12 1 0.29361100 0.83936000 0.60297600 1.0
B B13 1 0.70638900 0.16064000 0.60297600 1.0
B B14 1 0.83936000 0.70638900 0.39702400 1.0
B B15 1 0.16064000 0.29361100 0.39702400 1.0
B B16 1 0.20638900 0.66064000 0.89702400 1.0
B B17 1 0.79361100 0.33936000 0.89702400 1.0
|
[
[
0,
0,
0
],
[
1.8961179999999997,
3.570009,
3.5700090000000007
],
[
3.3930007706280003,
2.750570554194,
1.0218865161780002
],
[
3.393000770628,
4.389447445806,
6.118131483822
],
[
1.4968827706279997,
2.5481224838219996,
6.320579554194
],
[
1.4968827706279997,
4.591895516178001,
0.8194384458060003
],
[
2.2953532293719996,
0.8194384458060001,
2.548122483822
],
[
2.295353229371999,
6.3205795541939995,
4.591895516178001
],
[
0.3992352293719999,
1.0218865161779997,
4.389447445806
],
[
0.39923522937199957,
6.118131483822,
2.7505705541940006
],
[
0.3905092943359997,
5.666396824998,
4.71698149152
],
[
0.3905092943359999,
1.473621175002,
2.42303650848
],
[
2.2866272943359993,
5.993045508480001,
2.0963878249980006
],
[
2.2866272943359998,
1.1469724915200004,
5.043630175002001
],
[
1.5056087056639997,
5.043630175002001,
5.993045508480001
],
[
1.5056087056639997,
2.096387824998,
1.1469724915200004
],
[
3.4017267056639997,
4.71698149152,
1.4736211750020005
],
[
3.401726705664,
2.42303650848,
5.666396824998
]
] |
[
[
3.792236,
0,
2.322074839505681e-16
],
[
-4.3720000947772437e-16,
7.140018,
4.3720000947772437e-16
],
[
0,
0,
7.140018
]
] |
[
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.445087
| 0
| 0
| 86
| 86
|
[
"B",
"Co",
"La"
] |
mp-1113364
|
mp-1113364
|
Cs2CuBiI6
|
# generated using pymatgen
data_Cs2CuBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46465507
_cell_length_b 8.46465507
_cell_length_c 8.46465507
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuBiI6
_chemical_formula_sum 'Cs2 Cu1 Bi1 I6'
_cell_volume 428.85729179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.73983700 0.26016300 0.26016300 1
I I5 1 0.26016300 0.26016300 0.73983700 1
I I6 1 0.26016300 0.73983700 0.73983700 1
I I7 1 0.26016300 0.73983700 0.26016300 1
I I8 1 0.73983700 0.26016300 0.73983700 1
I I9 1 0.73983700 0.73983700 0.26016300 1
|
# generated using pymatgen
data_Cs2CuBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.97083000
_cell_length_b 11.97083000
_cell_length_c 11.97083000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuBiI6
_chemical_formula_sum 'Cs8 Cu4 Bi4 I24'
_cell_volume 1715.42916753
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.26016300 0.00000000 1.0
I I17 1 0.76016300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.73983700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.76016300 1.0
I I20 1 0.00000000 0.50000000 0.23983700 1.0
I I21 1 0.73983700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.76016300 0.50000000 1.0
I I23 1 0.76016300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.23983700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.26016300 1.0
I I26 1 0.00000000 0.00000000 0.73983700 1.0
I I27 1 0.73983700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.26016300 0.50000000 1.0
I I29 1 0.26016300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.73983700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.26016300 1.0
I I32 1 0.50000000 0.50000000 0.73983700 1.0
I I33 1 0.23983700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.76016300 0.00000000 1.0
I I35 1 0.26016300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.23983700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.76016300 1.0
I I38 1 0.50000000 0.00000000 0.23983700 1.0
I I39 1 0.23983700 0.50000000 0.00000000 1.0
|
[
[
2.4435354416309147,
1.7278404808468857,
4.232327535000001
],
[
7.330606324892744,
5.183521442540658,
12.696982604999999
],
[
4.887070883261829,
3.4556809616937727,
8.464655070000001
],
[
0,
0,
0
],
[
3.7149704638329597,
5.113281271313269,
6.434517591976409
],
[
2.5428700444040944,
1.7980806520742736,
8.46465507
],
[
6.059171302690697,
1.7980806520742743,
10.49479254802359
],
[
3.7149704638329615,
5.11328127131327,
10.49479254802359
],
[
6.059171302690697,
1.7980806520742736,
6.434517591976411
],
[
7.231271722119564,
5.1132812713132685,
8.464655069999997
]
] |
[
[
7.330606324892746,
0,
4.232327534999999
],
[
2.443535441630914,
6.911361923387543,
4.232327534999999
],
[
0,
0,
8.46465507
]
] |
[
55,
55,
29,
83,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.034583
| 0.8132
| 0.061904
| 225
| 225
|
[
"Bi",
"Cs",
"Cu",
"I"
] |
mp-861658
|
mp-861658
|
LiMnPt2
|
# generated using pymatgen
data_LiMnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30276173
_cell_length_b 4.30276173
_cell_length_c 4.30276173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnPt2
_chemical_formula_sum 'Li1 Mn1 Pt2'
_cell_volume 56.32833252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiMnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08502399
_cell_length_b 6.08502399
_cell_length_c 6.08502399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnPt2
_chemical_formula_sum 'Li4 Mn4 Pt8'
_cell_volume 225.31332945
_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
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.48420064307432,
1.756595120545834,
4.302761730000001
],
[
0,
0,
0
],
[
3.72630096461148,
2.63489268081875,
6.454142595
],
[
1.2421003215371602,
0.8782975602729174,
2.151380865000001
]
] |
[
[
3.7263009646114797,
0,
2.1513808650000006
],
[
1.2421003215371598,
3.5131902410916664,
2.151380865
],
[
0,
0,
4.302761729999999
]
] |
[
3,
25,
78,
78
] |
[
1,
1,
1
] | -0.480295
| 0
| 0
| 225
| 225
|
[
"Li",
"Mn",
"Pt"
] |
mp-1518017
|
mp-1518017
|
Eu2HfWO6
|
# generated using pymatgen
data_Eu2HfWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84070350
_cell_length_b 5.84070350
_cell_length_c 5.84070350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfWO6
_chemical_formula_sum 'Eu2 Hf1 W1 O6'
_cell_volume 140.89010146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 -0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75047965 0.24952035 0.24952035 1
O O5 1 0.24952035 0.75047965 0.75047965 1
O O6 1 0.75047965 0.24952035 0.75047965 1
O O7 1 0.24952035 0.75047965 0.24952035 1
O O8 1 0.75047965 0.75047965 0.24952035 1
O O9 1 0.24952035 0.24952035 0.75047965 1
|
# generated using pymatgen
data_Eu2HfWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26000210
_cell_length_b 8.26000210
_cell_length_c 8.26000210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfWO6
_chemical_formula_sum 'Eu8 Hf4 W4 O24'
_cell_volume 563.56040655
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
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
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.24952035 0.00000000 1.0
O O17 1 0.00000000 0.75047965 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25047965 1.0
O O19 1 0.00000000 0.50000000 0.74952035 1.0
O O20 1 0.75047965 0.00000000 0.00000000 1.0
O O21 1 0.74952035 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74952035 0.50000000 1.0
O O23 1 0.00000000 0.25047965 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75047965 1.0
O O25 1 0.00000000 0.00000000 0.24952035 1.0
O O26 1 0.75047965 0.50000000 0.50000000 1.0
O O27 1 0.74952035 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24952035 0.50000000 1.0
O O29 1 0.50000000 0.75047965 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75047965 1.0
O O31 1 0.50000000 0.50000000 0.24952035 1.0
O O32 1 0.25047965 0.00000000 0.50000000 1.0
O O33 1 0.24952035 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74952035 0.00000000 1.0
O O35 1 0.50000000 0.25047965 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25047965 1.0
O O37 1 0.50000000 0.00000000 0.74952035 1.0
O O38 1 0.25047965 0.50000000 0.00000000 1.0
O O39 1 0.24952035 0.00000000 0.00000000 1.0
|
[
[
5.058197606972683,
3.576685828471952,
8.76105525
],
[
1.6860658689908945,
1.1922286094906507,
2.9203517500000005
],
[
0,
0,
0
],
[
3.3721317379817877,
2.3844572189813023,
5.840703500000001
],
[
2.527481360498219,
3.5789732382821198,
4.377726131566225
],
[
4.216782115465359,
1.1899411996804834,
7.3036808684337755
],
[
4.216782115465358,
1.1899411996804823,
4.3777261315662255
],
[
2.5274813604982183,
3.5789732382821207,
7.303680868433775
],
[
5.06143249294893,
3.57897323828212,
5.840703500000002
],
[
1.6828309830146488,
1.1899411996804823,
5.8407035
]
] |
[
[
5.058197606972683,
0,
2.92035175
],
[
1.6860658689908945,
4.768914437962601,
2.92035175
],
[
0,
0,
5.840703499999999
]
] |
[
63,
63,
72,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.073528
| 0
| 0.06032
| 225
| 225
|
[
"Eu",
"Hf",
"O",
"W"
] |
mp-1207908
|
mp-1207908
|
V4CuO11
|
# generated using pymatgen
data_V4CuO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60292500
_cell_length_b 7.37867368
_cell_length_c 7.80042615
_cell_angle_alpha 105.23407505
_cell_angle_beta 103.35266578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CuO11
_chemical_formula_sum 'V4 Cu1 O11'
_cell_volume 194.26975946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08892700 0.13724700 0.17785300 1
V V1 1 0.53198700 0.45409600 0.06397400 1
V V2 1 0.75129400 0.46533400 0.50258800 1
V V3 1 0.30154100 0.13482100 0.60308100 1
Cu Cu4 1 0.41776000 0.79108800 0.83551900 1
O O5 1 0.50871000 0.66464300 0.01742000 1
O O6 1 0.42054600 0.30146100 0.84109200 1
O O7 1 0.05196200 0.39249000 0.10392300 1
O O8 1 0.17219500 0.01434100 0.34439000 1
O O9 1 0.67018100 0.58472600 0.34036100 1
O O10 1 0.60233700 0.21621900 0.20467300 1
O O11 1 0.24205800 0.38363100 0.48411600 1
O O12 1 0.85333600 0.63412100 0.70667200 1
O O13 1 0.79129100 0.20311000 0.58258200 1
O O14 1 0.98927500 0.96906000 0.97854900 1
O O15 1 0.33350400 0.93531100 0.66700700 1
|
# generated using pymatgen
data_V4CuO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.17911449
_cell_length_b 3.60292500
_cell_length_c 7.37867368
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.66805619
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CuO11
_chemical_formula_sum 'V8 Cu2 O22'
_cell_volume 388.53951876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91107300 0.00000000 0.86275300 1.0
V V1 1 0.96801250 0.50000000 0.54590400 1.0
V V2 1 0.74870550 0.50000000 0.53466600 1.0
V V3 1 0.69845900 0.00000000 0.86517900 1.0
V V4 1 0.41107300 0.50000000 0.86275300 1.0
V V5 1 0.46801250 0.00000000 0.54590400 1.0
V V6 1 0.24870550 0.00000000 0.53466600 1.0
V V7 1 0.19845900 0.50000000 0.86517900 1.0
Cu Cu8 1 0.58224000 0.00000000 0.20891200 1.0
Cu Cu9 1 0.08224000 0.50000000 0.20891200 1.0
O O10 1 0.99128950 0.50000000 0.33535700 1.0
O O11 1 0.57945350 0.00000000 0.69853900 1.0
O O12 1 0.94803800 0.00000000 0.60751000 1.0
O O13 1 0.82780450 0.00000000 0.98565900 1.0
O O14 1 0.82981900 0.50000000 0.41527400 1.0
O O15 1 0.89766300 0.50000000 0.78378100 1.0
O O16 1 0.75794150 0.00000000 0.61636900 1.0
O O17 1 0.64666350 0.50000000 0.36587900 1.0
O O18 1 0.70870850 0.50000000 0.79689000 1.0
O O19 1 0.51072500 0.50000000 0.03094000 1.0
O O20 1 0.66649600 0.00000000 0.06468900 1.0
O O21 1 0.49128950 0.00000000 0.33535700 1.0
O O22 1 0.07945350 0.50000000 0.69853900 1.0
O O23 1 0.44803800 0.50000000 0.60751000 1.0
O O24 1 0.32780450 0.50000000 0.98565900 1.0
O O25 1 0.32981900 0.00000000 0.41527400 1.0
O O26 1 0.39766300 0.00000000 0.78378100 1.0
O O27 1 0.25794150 0.50000000 0.61636900 1.0
O O28 1 0.14666350 0.00000000 0.36587900 1.0
O O29 1 0.20870850 0.00000000 0.79689000 1.0
O O30 1 0.01072500 0.00000000 0.03094000 1.0
O O31 1 0.16649600 0.50000000 0.06468900 1.0
|
[
[
2.7967515341554203,
6.1294289830859645,
3.9822731939339486
],
[
1.3894046039931303,
3.878375154398258,
5.853557903177363
],
[
0.6257897247665559,
3.798534779561056,
2.6364502825695477
],
[
2.0503109084832745,
6.14666450091432,
0.8375206539610232
],
[
1.94491935164013,
1.484215375332748,
0.39350665503394633
],
[
1.5678975304208713,
2.3825439210072408,
6.605548287453366
],
[
1.7098206845263362,
4.962770564015294,
-0.5969559353214285
],
[
3.0437974373021333,
4.3160550024335524,
5.023077127655276
],
[
2.448287838461959,
7.002614702052069,
2.5142042228694566
],
[
0.9650818491102552,
2.9503142747948035,
4.065879443867904
],
[
1.0333220984198517,
5.568372382121072,
4.3533752383614965
],
[
2.373330270121537,
4.378993770958447,
2.198408380099272
],
[
0.345755324899945,
2.5993874804289394,
1.4566661337832703
],
[
0.3649023723644135,
5.661505277097123,
1.5373323528623648
],
[
0.02336154441932967,
0.21981324056442522,
0.09841431172746962
],
[
2.306653191361374,
0.4595830225879805,
1.9174905231351476
]
] |
[
[
3.505527239480654,
0,
-0.8320741126150647
],
[
-0.4602049370181002,
7.104500341448786,
-1.9388428482533029
],
[
0,
0,
7.800425918807328
]
] |
[
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.090231
| 0.3697
| 0.034206
| 8
| 8
|
[
"Cu",
"O",
"V"
] |
mp-19376
|
mp-19376
|
TiMnO3
|
# generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25527659
_cell_length_b 7.65636879
_cell_length_c 5.55879948
_cell_angle_alpha 85.39878893
_cell_angle_beta 90.00050566
_cell_angle_gamma 90.00010159
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnO3
_chemical_formula_sum 'Ti4 Mn4 O12'
_cell_volume 222.94488789
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00036800 0.99430500 0.99012200 1
Ti Ti1 1 0.50035700 0.49438800 0.48999500 1
Ti Ti2 1 0.99962300 0.49430400 0.99012100 1
Ti Ti3 1 0.49964400 0.99439000 0.48999800 1
Mn Mn4 1 0.99995900 0.21652600 0.43428100 1
Mn Mn5 1 0.00004700 0.71652700 0.43428400 1
Mn Mn6 1 0.49995100 0.71625500 0.93377400 1
Mn Mn7 1 0.50003500 0.21625500 0.93378200 1
O O8 1 0.30144500 0.57557300 0.22603200 1
O O9 1 0.80139500 0.07555700 0.72602200 1
O O10 1 0.68767700 0.46235600 0.83810000 1
O O11 1 0.18764900 0.96238500 0.33810600 1
O O12 1 0.81234900 0.46238400 0.33810600 1
O O13 1 0.31231800 0.96235700 0.83809900 1
O O14 1 0.11327600 0.26331600 0.03576300 1
O O15 1 0.61333700 0.76334000 0.53580700 1
O O16 1 0.88671800 0.76331600 0.03576300 1
O O17 1 0.38665900 0.26333900 0.53580700 1
O O18 1 0.19860000 0.57555700 0.72602200 1
O O19 1 0.69859300 0.07557100 0.22601600 1
|
# generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25334573
_cell_length_b 5.25334573
_cell_length_c 13.99563188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnO3
_chemical_formula_sum 'Ti6 Mn6 O18'
_cell_volume 334.49922015
_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
Ti Ti0 1 0.66666667 0.33333333 0.32904533 1.0
Ti Ti1 1 0.33333333 0.66666667 0.16237867 1.0
Ti Ti2 1 0.33333333 0.66666667 0.66237867 1.0
Ti Ti3 1 0.00000000 0.00000000 0.49571200 1.0
Ti Ti4 1 0.00000000 0.00000000 0.99571200 1.0
Ti Ti5 1 0.66666667 0.33333333 0.82904533 1.0
Mn Mn6 1 0.00000000 0.00000000 0.21771633 1.0
Mn Mn7 1 0.66666667 0.33333333 0.05104967 1.0
Mn Mn8 1 0.66666667 0.33333333 0.55104967 1.0
Mn Mn9 1 0.33333333 0.66666667 0.38438300 1.0
Mn Mn10 1 0.33333333 0.66666667 0.88438300 1.0
Mn Mn11 1 0.00000000 1.00000000 0.71771633 1.0
O O12 1 0.60988033 0.61764567 0.26810767 1.0
O O13 1 0.04902100 0.72345300 0.10144100 1.0
O O14 1 0.00776533 0.39011967 0.26810767 1.0
O O15 1 0.27654700 0.32556800 0.10144100 1.0
O O16 1 0.38235433 0.99223467 0.26810767 1.0
O O17 1 0.67443200 0.95097900 0.10144100 1.0
O O18 1 0.27654700 0.95097900 0.60144100 1.0
O O19 1 0.71568767 0.05678633 0.43477433 1.0
O O20 1 0.67443200 0.72345300 0.60144100 1.0
O O21 1 0.94321367 0.65890133 0.43477433 1.0
O O22 1 0.04902100 0.32556800 0.60144100 1.0
O O23 1 0.34109867 0.28431233 0.43477433 1.0
O O24 1 0.94321367 0.28431233 0.93477433 1.0
O O25 1 0.38235433 0.39011967 0.76810767 1.0
O O26 1 0.34109867 0.05678633 0.93477433 1.0
O O27 1 0.60988033 0.99223467 0.76810767 1.0
O O28 1 0.71568767 0.65890133 0.93477433 1.0
O O29 1 0.00776533 0.61764567 0.76810767 1.0
|
[
[
5.253342171413913,
0.054732856959013365,
0.047998571160835196
],
[
2.625737544259356,
2.8258787926079316,
4.098572207928381
],
[
0.0019807624334500073,
0.05473839784349893,
3.8762003795403017
],
[
2.6294845566128244,
2.825862169954472,
0.2703711557664759
],
[
0.00018816013502633884,
3.1345836308964943,
6.250835176899066
],
[
5.25500228593165,
3.134567008243035,
2.422632470543942
],
[
2.6278926069427913,
0.3669506160121042,
2.20198365491466
],
[
2.6274511640953766,
0.36690628893621047,
6.0301644832825145
],
[
3.671062380324161,
4.288467284354419,
3.5946962453344478
],
[
1.0437109827462325,
1.5180804498801699,
7.2000488312948
],
[
1.6413359358037602,
0.89706919838673,
4.188593389728144
],
[
4.269097244762635,
3.667478196398926,
0.583143053954146
],
[
0.9861259589947962,
3.667478196398926,
4.411340926293621
],
[
3.6139513012982016,
0.8970747392712168,
0.36039828668138396
],
[
4.659933337055159,
5.342725834742589,
6.0702952984817795
],
[
2.0319986063822215,
2.5720397925060605,
2.0189487606745256
],
[
0.5952817007387686,
5.342725834742589,
2.2421181104342485
],
[
3.2232541932483696,
2.5720397925060605,
5.847138699851875
],
[
4.2115654348103035,
1.5180804498801699,
3.371858819435469
],
[
1.5839397923898315,
4.288555938506206,
7.422906788537037
]
] |
[
[
5.255276589991739,
0,
-0.000009318025747842158
],
[
-0.00004826814224674052,
5.540884486638232,
0.4459268575116721
],
[
0,
0,
7.65636879
]
] |
[
22,
22,
22,
22,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.918285
| 1.8012
| 0.036319
| 161
| 161
|
[
"Ti",
"Mn",
"O"
] |
mp-10091
|
mp-10091
|
KV(CuSe2)2
|
# generated using pymatgen
data_KV(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80277711
_cell_length_b 9.80277711
_cell_length_c 7.70886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.74359664
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV(CuSe2)2
_chemical_formula_sum 'K2 V2 Cu4 Se8'
_cell_volume 406.23337510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17004400 0.79997500 0.75000000 1
K K1 1 0.79997500 0.17004400 0.25000000 1
V V2 1 0.64200600 0.85778200 0.75000000 1
V V3 1 0.85778200 0.64200600 0.25000000 1
Cu Cu4 1 0.73426100 0.73426100 0.50000000 1
Cu Cu5 1 0.73426100 0.73426100 0.00000000 1
Cu Cu6 1 0.35910900 0.14204900 0.25000000 1
Cu Cu7 1 0.14204900 0.35910900 0.75000000 1
Se Se8 1 0.62216600 0.40220300 0.00103000 1
Se Se9 1 0.40220300 0.62216700 0.50103000 1
Se Se10 1 0.98992800 0.99916800 0.75000000 1
Se Se11 1 0.40220300 0.62216700 0.99897000 1
Se Se12 1 0.19198800 0.77404900 0.25000000 1
Se Se13 1 0.77404900 0.19198800 0.75000000 1
Se Se14 1 0.99916800 0.98992800 0.25000000 1
Se Se15 1 0.62216600 0.40220300 0.49897000 1
|
# generated using pymatgen
data_KV(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61032600
_cell_length_b 18.78568600
_cell_length_c 7.70886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV(CuSe2)2
_chemical_formula_sum 'K4 V4 Cu8 Se16'
_cell_volume 812.46675012
_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 0.98500950 0.81496550 0.25000000 1.0
K K1 1 0.48500950 0.68503450 0.75000000 1.0
K K2 1 0.48500950 0.31496550 0.25000000 1.0
K K3 1 0.98500950 0.18503450 0.75000000 1.0
V V4 1 0.24989400 0.60788800 0.25000000 1.0
V V5 1 0.74989400 0.89211200 0.75000000 1.0
V V6 1 0.74989400 0.10788800 0.25000000 1.0
V V7 1 0.24989400 0.39211200 0.75000000 1.0
Cu Cu8 1 0.73426100 0.00000000 0.50000000 1.0
Cu Cu9 1 0.73426100 0.00000000 0.00000000 1.0
Cu Cu10 1 0.25057900 0.89147000 0.75000000 1.0
Cu Cu11 1 0.75057900 0.60853000 0.25000000 1.0
Cu Cu12 1 0.23426100 0.50000000 0.50000000 1.0
Cu Cu13 1 0.23426100 0.50000000 0.00000000 1.0
Cu Cu14 1 0.75057900 0.39147000 0.75000000 1.0
Cu Cu15 1 0.25057900 0.10853000 0.25000000 1.0
Se Se16 1 0.51218450 0.89001850 0.99897000 1.0
Se Se17 1 0.01218450 0.60998150 0.49897000 1.0
Se Se18 1 0.49454800 0.50462000 0.25000000 1.0
Se Se19 1 0.01218450 0.60998150 0.00103000 1.0
Se Se20 1 0.98301850 0.79103050 0.75000000 1.0
Se Se21 1 0.48301850 0.70896950 0.25000000 1.0
Se Se22 1 0.99454800 0.99538000 0.75000000 1.0
Se Se23 1 0.51218450 0.89001850 0.50103000 1.0
Se Se24 1 0.01218450 0.39001850 0.99897000 1.0
Se Se25 1 0.51218450 0.10998150 0.49897000 1.0
Se Se26 1 0.99454800 0.00462000 0.25000000 1.0
Se Se27 1 0.51218450 0.10998150 0.00103000 1.0
Se Se28 1 0.48301850 0.29103050 0.75000000 1.0
Se Se29 1 0.98301850 0.20896950 0.25000000 1.0
Se Se30 1 0.49454800 0.49538000 0.75000000 1.0
Se Se31 1 0.01218450 0.39001850 0.50103000 1.0
|
[
[
0.9141076536803783,
5.7816487500000004,
3.354706602112856
],
[
4.300435594628213,
1.9272162500000005,
4.890752475198036
],
[
3.451239669195763,
5.781648750000001,
6.656863862478061
],
[
4.611189406208166,
1.92721625,
0.7380770117258013
],
[
3.9471760244348975,
3.8544325,
8.62395700853772
],
[
3.9471760244348983,
7.708865,
8.623957008537722
],
[
1.9304667345246327,
1.92721625,
1.5512588744508502
],
[
0.7636145826823887,
5.7816487500000004,
7.446933592746886
],
[
3.344585533507243,
0.007940130950000002,
1.157391196661547
],
[
2.1621276883230744,
3.86237263095,
7.000801812709743
],
[
5.321568308158528,
5.7816487500000004,
8.122918491642091
],
[
2.1621276883230753,
7.700924869050001,
7.000801812709744
],
[
1.0320722884358653,
1.9272162500000005,
3.7887355242871266
],
[
4.1610648727602415,
5.7816487500000004,
4.463116459148457
],
[
5.371239891513462,
1.92721625,
-1.5135376651682644
],
[
3.3445855335072436,
3.8464923690500004,
1.1573911966615473
]
] |
[
[
5.375712484300401,
0,
-1.6054510609473716
],
[
1.2396800409799483e-15,
7.708865,
4.72031842365453e-16
],
[
0,
0,
9.80277711
]
] |
[
19,
19,
23,
23,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.931799
| 0.9137
| 0.000778
| 40
| 40
|
[
"Cu",
"K",
"Se",
"V"
] |
mp-11469
|
mp-11469
|
PrHg
|
# generated using pymatgen
data_PrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015600
_cell_length_b 3.87015600
_cell_length_c 3.87015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHg
_chemical_formula_sum 'Pr1 Hg1'
_cell_volume 57.96761247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015600
_cell_length_b 3.87015600
_cell_length_c 3.87015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHg
_chemical_formula_sum 'Pr1 Hg1'
_cell_volume 57.96761247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9350779999999999,
1.935078,
1.9350780000000003
],
[
0,
0,
0
]
] |
[
[
3.870156,
0,
2.369787078800462e-16
],
[
-2.369787078800462e-16,
3.870156,
2.369787078800462e-16
],
[
0,
0,
3.870156
]
] |
[
59,
80
] |
[
1,
1,
1
] | -0.474323
| 0
| 0
| 221
| 221
|
[
"Pr",
"Hg"
] |
mp-754118
|
mp-754118
|
Sr(AsO3)2
|
# generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94714950
_cell_length_b 4.94714950
_cell_length_c 5.52334200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr1 As2 O6'
_cell_volume 117.06920405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.33333300 0.66666700 0.50000000 1
As As2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.00000000 0.61751500 0.69151800 1
O O4 1 0.00000000 0.38248500 0.30848200 1
O O5 1 0.38248500 0.38248500 0.69151800 1
O O6 1 0.61751500 0.61751500 0.30848200 1
O O7 1 0.38248500 0.00000000 0.30848200 1
O O8 1 0.61751500 0.00000000 0.69151800 1
|
# generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94714950
_cell_length_b 4.94714950
_cell_length_c 5.52334200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr1 As2 O6'
_cell_volume 117.06919613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.33333333 0.66666667 0.50000000 1.0
As As2 1 0.66666667 0.33333333 0.50000000 1.0
O O3 1 0.00000000 0.61751500 0.69151800 1.0
O O4 1 0.00000000 0.38248500 0.30848200 1.0
O O5 1 0.38248500 0.38248500 0.69151800 1.0
O O6 1 0.61751500 0.61751500 0.30848200 1.0
O O7 1 0.38248500 0.00000000 0.30848200 1.0
O O8 1 0.61751500 0.00000000 0.69151800 1.0
|
[
[
0,
0,
0
],
[
2.4735749993784184,
1.42811899978026,
2.7616710000000007
],
[
1.4452457749537579e-15,
2.8562379995605203,
2.761671
],
[
3.419680333015673,
2.645654712447922,
1.7038515868440018
],
[
4.001044665119582,
1.6387022868928582,
3.8194904131560024
],
[
3.054939331482328,
8.5464595576909e-17,
1.7038515868440012
],
[
1.892210667274508,
2.3530542374646325e-16,
3.8194904131560015
],
[
1.5274696657411648,
2.645654712447922,
3.819490413156002
],
[
0.9461053336372548,
1.6387022868928585,
1.703851586844001
]
] |
[
[
4.947149998756836,
0,
1.4014135375228004e-15
],
[
-2.4735749993784166,
4.28435699934078,
3.029255400039215e-16
],
[
0,
0,
5.523342
]
] |
[
38,
33,
33,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.232707
| 3.284
| 0.000351
| 162
| 162
|
[
"As",
"O",
"Sr"
] |
mp-1187322
|
mp-1187322
|
Tb3Y
|
# generated using pymatgen
data_Tb3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17542419
_cell_length_b 6.17542419
_cell_length_c 6.17542419
_cell_angle_alpha 131.77123026
_cell_angle_beta 131.77123026
_cell_angle_gamma 70.59058467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Y
_chemical_formula_sum 'Tb3 Y1'
_cell_volume 128.33937347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04605800
_cell_length_b 5.04605800
_cell_length_c 10.08057801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Y
_chemical_formula_sum 'Tb6 Y2'
_cell_volume 256.67874750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.00000000 0.00000000 0.00000000 1.0
Y Y7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.2235659544579565,
1.1280745195530995,
1.0260965210352797
],
[
0.45930435264399944,
3.3842235586592984,
1.0260965207774566
],
[
1.8414351535509779,
2.256149039106199,
-2.061615574093632
],
[
0,
0,
0
]
] |
[
[
4.605696755364935,
0,
-2.061615573835809
],
[
-0.9228264482629791,
4.512298078212398,
-2.0616155743514546
],
[
0,
0,
6.17542419
]
] |
[
65,
65,
65,
39
] |
[
1,
1,
1
] | 0.021966
| 0
| 0.021966
| 139
| 139
|
[
"Tb",
"Y"
] |
mp-975639
|
mp-975639
|
Pr3Er
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 138.92993884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 138.92993884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5856821665486862e-16,
2.5896155,
2.5896155
],
[
2.5896155,
0,
2.5896155
],
[
2.5896155,
2.5896155,
3.1713643330973723e-16
],
[
0,
0,
0
]
] |
[
[
5.179231,
0,
3.1713643330973723e-16
],
[
-3.1713643330973723e-16,
5.179231,
3.1713643330973723e-16
],
[
0,
0,
5.179231
]
] |
[
59,
59,
59,
68
] |
[
1,
1,
1
] | 0.008081
| 0
| 0.008081
| 221
| 221
|
[
"Pr",
"Er"
] |
mp-8793
|
mp-8793
|
Nd5(FeB3)2
|
# generated using pymatgen
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73069666
_cell_length_b 8.73069666
_cell_length_c 8.73069690
_cell_angle_alpha 36.62507052
_cell_angle_beta 36.62507052
_cell_angle_gamma 36.62506590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5(FeB3)2
_chemical_formula_sum 'Nd5 Fe2 B6'
_cell_volume 212.08149518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58287300 0.58287300 0.58287300 1
Nd Nd1 1 0.41712700 0.41712700 0.41712700 1
Nd Nd2 1 0.74902600 0.74902600 0.74902600 1
Nd Nd3 1 0.25097400 0.25097400 0.25097400 1
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.87770500 0.87770500 0.87770500 1
Fe Fe6 1 0.12229500 0.12229500 0.12229500 1
B B7 1 0.50000000 0.83334800 0.16665200 1
B B8 1 0.16665200 0.50000000 0.83334800 1
B B9 1 0.83334800 0.16665200 0.50000000 1
B B10 1 0.50000000 0.16665200 0.83334800 1
B B11 1 0.83334800 0.50000000 0.16665200 1
B B12 1 0.16665200 0.83334800 0.50000000 1
|
# generated using pymatgen
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48637237
_cell_length_b 5.48637237
_cell_length_c 24.40747305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5(FeB3)2
_chemical_formula_sum 'Nd15 Fe6 B18'
_cell_volume 636.24445643
_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
Nd Nd0 1 0.66666667 0.33333333 0.91620633 1.0
Nd Nd1 1 0.66666667 0.33333333 0.75046033 1.0
Nd Nd2 1 0.00000000 0.00000000 0.74902600 1.0
Nd Nd3 1 0.33333333 0.66666667 0.91764067 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.33333333 0.66666667 0.24953967 1.0
Nd Nd6 1 0.33333333 0.66666667 0.08379367 1.0
Nd Nd7 1 0.66666667 0.33333333 0.08235933 1.0
Nd Nd8 1 0.00000000 0.00000000 0.25097400 1.0
Nd Nd9 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd10 1 0.00000000 0.00000000 0.58287300 1.0
Nd Nd11 1 0.00000000 0.00000000 0.41712700 1.0
Nd Nd12 1 0.33333333 0.66666667 0.41569267 1.0
Nd Nd13 1 0.66666667 0.33333333 0.58430733 1.0
Nd Nd14 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe15 1 0.00000000 0.00000000 0.87770500 1.0
Fe Fe16 1 0.33333333 0.66666667 0.78896167 1.0
Fe Fe17 1 0.66666667 0.33333333 0.21103833 1.0
Fe Fe18 1 0.00000000 0.00000000 0.12229500 1.0
Fe Fe19 1 0.33333333 0.66666667 0.54437167 1.0
Fe Fe20 1 0.66666667 0.33333333 0.45562833 1.0
B B21 1 0.66666667 0.66668133 0.83333333 1.0
B B22 1 0.33331867 0.99998533 0.83333333 1.0
B B23 1 0.00001467 0.33333333 0.83333333 1.0
B B24 1 0.66666667 0.99998533 0.83333333 1.0
B B25 1 0.00001467 0.66668133 0.83333333 1.0
B B26 1 0.33331867 0.33333333 0.83333333 1.0
B B27 1 0.33333333 0.00001467 0.16666667 1.0
B B28 1 0.99998533 0.33331867 0.16666667 1.0
B B29 1 0.66668133 0.66666667 0.16666667 1.0
B B30 1 0.33333333 0.33331867 0.16666667 1.0
B B31 1 0.66668133 0.00001467 0.16666667 1.0
B B32 1 0.99998533 0.66666667 0.16666667 1.0
B B33 1 0.00000000 0.33334800 0.50000000 1.0
B B34 1 0.66665200 0.66665200 0.50000000 1.0
B B35 1 0.33334800 0.00000000 0.50000000 1.0
B B36 1 0.00000000 0.66665200 0.50000000 1.0
B B37 1 0.33334800 0.33334800 0.50000000 1.0
B B38 1 0.66665200 0.00000000 0.50000000 1.0
|
[
[
4.3875937657679565,
2.7183980651506716,
4.20426693239424
],
[
3.139935843199961,
1.9453933013231093,
7.974068844299893
],
[
5.6383153928868035,
3.493300992064389,
9.1559049285965
],
[
1.889214216081114,
1.1704903744093906,
3.022430848097633
],
[
0,
0,
0
],
[
6.606950375439186,
4.093433001310869,
6.229171612425322
],
[
0.9205792335287315,
0.5703583651629109,
5.949164164268809
],
[
5.500016187565985,
2.3318956832368904,
6.663799650481184
],
[
2.990729247475748,
0.7772301588055888,
5.514536126212948
],
[
2.800548978410143,
3.8865612076681924,
6.089167888347066
],
[
2.0275134214019324,
2.3318956832368904,
5.514536126212948
],
[
4.53680036149217,
3.886561207668193,
6.663799650481184
],
[
4.726980630557774,
0.7772301588055884,
6.089167888347066
]
] |
[
[
5.208524974147217,
0,
1.723819438347066
],
[
2.3190046348207005,
4.663791366473781,
1.723819438347066
],
[
0,
0,
8.7306969
]
] |
[
60,
60,
60,
60,
60,
26,
26,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.38599
| 0
| 0
| 166
| 166
|
[
"B",
"Fe",
"Nd"
] |
mp-6509
|
mp-6509
|
Sr3GaO4F
|
# generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51718737
_cell_length_b 7.51718737
_cell_length_c 7.51718737
_cell_angle_alpha 125.79058888
_cell_angle_beta 125.79058888
_cell_angle_gamma 80.23259449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaO4F
_chemical_formula_sum 'Sr6 Ga2 O8 F2'
_cell_volume 269.73708186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83256700 0.33256700 0.16513300 1
Sr Sr1 1 0.33256700 0.16743300 0.50000000 1
Sr Sr2 1 0.66743300 0.83256700 0.50000000 1
Sr Sr3 1 0.16743300 0.66743300 0.83486700 1
Sr Sr4 1 0.25000000 0.25000000 0.00000000 1
Sr Sr5 1 0.75000000 0.75000000 0.00000000 1
Ga Ga6 1 0.75000000 0.25000000 0.50000000 1
Ga Ga7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.49667900 0.99667900 0.20513000 1
O O9 1 0.20845100 0.70845100 0.20513000 1
O O10 1 0.50332100 0.00332100 0.79487000 1
O O11 1 0.00332100 0.20845100 0.50000000 1
O O12 1 0.70845100 0.50332100 0.50000000 1
O O13 1 0.99667900 0.79154900 0.50000000 1
O O14 1 0.29154900 0.49667900 0.50000000 1
O O15 1 0.79154900 0.29154900 0.79487000 1
F F16 1 0.50000000 0.50000000 0.00000000 1
F F17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84993200
_cell_length_b 6.84993200
_cell_length_c 11.49736000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaO4F
_chemical_formula_sum 'Sr12 Ga4 O16 F4'
_cell_volume 539.47416390
_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 0.83256650 0.33256650 0.50000000 1.0
Sr Sr1 1 0.33256650 0.16743350 0.50000000 1.0
Sr Sr2 1 0.66743350 0.83256650 0.50000000 1.0
Sr Sr3 1 0.66743350 0.16743350 0.00000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.25000000 1.0
Sr Sr5 1 0.50000000 0.50000000 0.25000000 1.0
Sr Sr6 1 0.33256650 0.83256650 0.00000000 1.0
Sr Sr7 1 0.83256650 0.66743350 0.00000000 1.0
Sr Sr8 1 0.16743350 0.33256650 0.00000000 1.0
Sr Sr9 1 0.16743350 0.66743350 0.50000000 1.0
Sr Sr10 1 0.50000000 0.50000000 0.75000000 1.0
Sr Sr11 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga12 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga14 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.75000000 1.0
O O16 1 0.35256500 0.85256500 0.35588600 1.0
O O17 1 0.85256500 0.35256500 0.14411400 1.0
O O18 1 0.14743500 0.64743500 0.14411400 1.0
O O19 1 0.64743500 0.85256500 0.14411400 1.0
O O20 1 0.35256500 0.14743500 0.14411400 1.0
O O21 1 0.85256500 0.64743500 0.35588600 1.0
O O22 1 0.14743500 0.35256500 0.35588600 1.0
O O23 1 0.64743500 0.14743500 0.35588600 1.0
O O24 1 0.85256500 0.35256500 0.85588600 1.0
O O25 1 0.35256500 0.85256500 0.64411400 1.0
O O26 1 0.64743500 0.14743500 0.64411400 1.0
O O27 1 0.14743500 0.35256500 0.64411400 1.0
O O28 1 0.85256500 0.64743500 0.64411400 1.0
O O29 1 0.35256500 0.14743500 0.85588600 1.0
O O30 1 0.64743500 0.85256500 0.85588600 1.0
O O31 1 0.14743500 0.64743500 0.85588600 1.0
F F32 1 0.50000000 0.50000000 0.50000000 1.0
F F33 1 0.00000000 0.00000000 0.50000000 1.0
F F34 1 0.00000000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.010538510567054,
3.9276407994637816,
-4.681424251934062
],
[
0.6979353586167127,
4.899396970317911,
3.8808595787547517
],
[
3.802310026979242,
0.9852909530779355,
4.911610296946991
],
[
0.489706875028901,
1.9570471239320628,
5.956706757635804
],
[
1.1250613463989887,
1.471171980848961,
2.1981174689254357
],
[
3.375184039196967,
4.413515942546883,
-0.9228349632236935
],
[
4.173881787731744,
1.4711719808489616,
0.6376412530164766
],
[
0.3263635978642121,
4.413515942546884,
0.637641252685266
],
[
2.562851116186291,
1.7156748793781336,
-0.2933582123397431
],
[
1.2657543891867402,
0.019543048593595937,
4.689593150326496
],
[
1.9373942694096629,
4.169013044017713,
1.5686407180414852
],
[
-0.783752433609213,
2.9618870102915222,
3.7693179064251363
],
[
3.9869010922056165,
1.2266690823197866,
2.488915961942845
],
[
5.283997819205168,
2.9228009131043238,
-2.4940354007233942
],
[
0.5133442933903382,
4.65801884107606,
-1.2136334562411033
],
[
3.2344909964092143,
5.865144874802249,
-3.4143106446247535
],
[
2.2501226927979774,
2.942343961697922,
4.396234937850871
],
[
0,
0,
0
]
] |
[
[
6.097640882665508,
0,
-3.120952431817918
],
[
-1.5973954970695536,
5.884687923395847,
-3.1209524324803395
],
[
0,
0,
7.51718737
]
] |
[
38,
38,
38,
38,
38,
38,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -3.113827
| 3.9042
| 0
| 140
| 140
|
[
"F",
"Ga",
"O",
"Sr"
] |
mp-759386
|
mp-759386
|
Ce2Th2O7
|
# generated using pymatgen
data_Ce2Th2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95086400
_cell_length_b 3.95086400
_cell_length_c 11.19501700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Th2O7
_chemical_formula_sum 'Ce2 Th2 O7'
_cell_volume 174.74667381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86747200 1
Ce Ce1 1 0.00000000 0.50000000 0.13252800 1
Th Th2 1 0.50000000 0.00000000 0.37381600 1
Th Th3 1 0.00000000 0.50000000 0.62618400 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.23946900 1
O O6 1 0.50000000 0.50000000 0.25553100 1
O O7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.74446900 1
O O10 1 0.00000000 0.00000000 0.76053100 1
|
# generated using pymatgen
data_Ce2Th2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95086400
_cell_length_b 3.95086400
_cell_length_c 11.19501700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Th2O7
_chemical_formula_sum 'Ce2 Th2 O7'
_cell_volume 174.74667381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86747200 1.0
Ce Ce1 1 0.00000000 0.50000000 0.13252800 1.0
Th Th2 1 0.50000000 0.00000000 0.37381600 1.0
Th Th3 1 0.00000000 0.50000000 0.62618400 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.23946900 1.0
O O6 1 0.50000000 0.50000000 0.25553100 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.74446900 1.0
O O10 1 0.00000000 0.00000000 0.76053100 1.0
|
[
[
1.975432,
0,
9.711363787024
],
[
-1.2096032378666272e-16,
1.975432,
1.4836532129760003
],
[
1.975432,
0,
4.1848764748719995
],
[
-1.2096032378666272e-16,
1.975432,
7.010140525128
],
[
1.9754319999999999,
1.975432,
2.4192064757332544e-16
],
[
0,
0,
2.6808595259729997
],
[
1.9754319999999999,
1.975432,
2.8606738890270003
],
[
1.9754319999999999,
1.975432,
5.5975085
],
[
0,
0,
5.5975085
],
[
1.9754319999999999,
1.975432,
8.334343110973
],
[
0,
0,
8.514157474027
]
] |
[
[
3.950864,
0,
2.4192064757332544e-16
],
[
-2.4192064757332544e-16,
3.950864,
2.4192064757332544e-16
],
[
0,
0,
11.195017
]
] |
[
58,
58,
90,
90,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.05187
| 0
| 0.079691
| 115
| 115
|
[
"Ce",
"O",
"Th"
] |
mp-1095643
|
mp-1095643
|
NbCr2
|
# generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89504224
_cell_length_b 4.89504224
_cell_length_c 8.10529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCr2
_chemical_formula_sum 'Nb4 Cr8'
_cell_volume 168.19479240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.43929700 1
Nb Nb1 1 0.66666700 0.33333300 0.56070300 1
Nb Nb2 1 0.66666700 0.33333300 0.93929700 1
Nb Nb3 1 0.33333300 0.66666700 0.06070300 1
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
Cr Cr6 1 0.83012100 0.16987900 0.25000000 1
Cr Cr7 1 0.83012100 0.66024200 0.25000000 1
Cr Cr8 1 0.33975800 0.16987900 0.25000000 1
Cr Cr9 1 0.16987900 0.83012100 0.75000000 1
Cr Cr10 1 0.16987900 0.33975800 0.75000000 1
Cr Cr11 1 0.66024200 0.83012100 0.75000000 1
|
# generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89504224
_cell_length_b 4.89504224
_cell_length_c 8.10529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCr2
_chemical_formula_sum 'Nb4 Cr8'
_cell_volume 168.19479797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.43929700 1.0
Nb Nb1 1 0.66666667 0.33333333 0.56070300 1.0
Nb Nb2 1 0.66666667 0.33333333 0.93929700 1.0
Nb Nb3 1 0.33333333 0.66666667 0.06070300 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.83012100 0.16987900 0.25000000 1.0
Cr Cr7 1 0.83012100 0.66024200 0.25000000 1.0
Cr Cr8 1 0.33975800 0.16987900 0.25000000 1.0
Cr Cr9 1 0.16987900 0.83012100 0.75000000 1.0
Cr Cr10 1 0.16987900 0.33975800 0.75000000 1.0
Cr Cr11 1 0.66024200 0.83012100 0.75000000 1.0
|
[
[
2.4475210008784534,
1.413077000404245,
4.544665465197001
],
[
-2.425929050202726e-15,
2.8261540008084904,
3.560633534803001
],
[
-2.425929050202726e-15,
2.8261540008084904,
0.4920159651969994
],
[
2.4475210008784534,
1.413077000404245,
7.613283034803002
],
[
0,
0,
4.0526495
],
[
0,
0,
0
],
[
-8.545459319474696e-16,
1.4403126465100367,
6.078974250000001
],
[
-1.200173740553764,
3.519074677957717,
6.078974250000001
],
[
1.2001737405537583,
3.519074677957717,
6.078974250000002
],
[
2.4475210008784516,
2.7989183547026992,
2.0263247500000015
],
[
3.647694741432215,
0.7201563232550182,
2.0263247500000006
],
[
1.2473472603246927,
0.7201563232550183,
2.0263247500000006
]
] |
[
[
4.8950420017569085,
0,
1.3866525433287198e-15
],
[
-2.4475210008784583,
4.239231001212736,
2.9973489054535453e-16
],
[
0,
0,
8.105299
]
] |
[
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] |
[
1,
1,
1
] | -0.010212
| 0
| 0.019255
| 194
| 194
|
[
"Cr",
"Nb"
] |
mp-20176
|
mp-20176
|
DyPb3
|
# generated using pymatgen
data_DyPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89789200
_cell_length_b 4.89789200
_cell_length_c 4.89789200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPb3
_chemical_formula_sum 'Dy1 Pb3'
_cell_volume 117.49722607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89789200
_cell_length_b 4.89789200
_cell_length_c 4.89789200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPb3
_chemical_formula_sum 'Dy1 Pb3'
_cell_volume 117.49722607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.4995469400923569e-16,
2.448946,
2.448946
],
[
2.448946,
2.448946,
2.9990938801847137e-16
],
[
2.448946,
0,
2.448946
]
] |
[
[
4.897892,
0,
2.9990938801847137e-16
],
[
-2.9990938801847137e-16,
4.897892,
2.9990938801847137e-16
],
[
0,
0,
4.897892
]
] |
[
66,
82,
82,
82
] |
[
1,
1,
1
] | -0.278118
| 0
| 0
| 221
| 221
|
[
"Dy",
"Pb"
] |
mp-1091362
|
mp-1091362
|
Li(NdSi)2
|
# generated using pymatgen
data_Li(NdSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45844900
_cell_length_b 7.45844900
_cell_length_c 4.26325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(NdSi)2
_chemical_formula_sum 'Li2 Nd4 Si4'
_cell_volume 237.15853908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.68120200 0.18120200 0.50000000 1
Nd Nd3 1 0.31879800 0.81879800 0.50000000 1
Nd Nd4 1 0.18120200 0.31879800 0.50000000 1
Nd Nd5 1 0.81879800 0.68120200 0.50000000 1
Si Si6 1 0.11420200 0.61420200 0.00000000 1
Si Si7 1 0.88579800 0.38579800 0.00000000 1
Si Si8 1 0.61420200 0.88579800 0.00000000 1
Si Si9 1 0.38579800 0.11420200 0.00000000 1
|
# generated using pymatgen
data_Li(NdSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45844900
_cell_length_b 7.45844900
_cell_length_c 4.26325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(NdSi)2
_chemical_formula_sum 'Li2 Nd4 Si4'
_cell_volume 237.15853908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.18120200 0.68120200 0.50000000 1.0
Nd Nd3 1 0.81879800 0.31879800 0.50000000 1.0
Nd Nd4 1 0.31879800 0.18120200 0.50000000 1.0
Nd Nd5 1 0.68120200 0.81879800 0.50000000 1.0
Si Si6 1 0.61420200 0.11420200 0.00000000 1.0
Si Si7 1 0.38579800 0.88579800 0.00000000 1.0
Si Si8 1 0.88579800 0.61420200 0.00000000 1.0
Si Si9 1 0.11420200 0.38579800 0.00000000 1.0
|
[
[
4.263259,
3.7292245,
3.7292245000000004
],
[
0,
0,
0
],
[
2.1316294999999994,
5.080710375698,
1.3514858756980004
],
[
2.1316294999999994,
2.3777386243020007,
6.106963124302001
],
[
2.1316295,
1.351485875698,
2.3777386243020007
],
[
2.1316294999999994,
6.106963124302001,
5.0807103756980005
],
[
4.263259,
0.8517697926980001,
4.580994292698001
],
[
4.263259,
6.606679207301999,
2.8774547073020007
],
[
4.263259,
4.5809942926980005,
6.606679207302
],
[
4.263259,
2.8774547073020003,
0.8517697926980005
]
] |
[
[
4.263259,
0,
2.6104932441430726e-16
],
[
-4.566982847226889e-16,
7.458449,
4.566982847226889e-16
],
[
0,
0,
7.458449
]
] |
[
3,
3,
60,
60,
60,
60,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.567157
| 0
| 0.01424
| 127
| 127
|
[
"Li",
"Nd",
"Si"
] |
mp-11822
|
mp-11822
|
Ca3GeN
|
# generated using pymatgen
data_Ca3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82387600
_cell_length_b 4.82387600
_cell_length_c 4.82387600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeN
_chemical_formula_sum 'Ca3 Ge1 N1'
_cell_volume 112.25053164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82387600
_cell_length_b 4.82387600
_cell_length_c 4.82387600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeN
_chemical_formula_sum 'Ca3 Ge1 N1'
_cell_volume 112.25053164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.411938,
0,
2.411938
],
[
-1.4768860757209345e-16,
2.411938,
2.411938
],
[
2.411938,
2.411938,
2.953772151441869e-16
],
[
0,
0,
0
],
[
2.411938,
2.411938,
2.4119380000000006
]
] |
[
[
4.823876,
0,
2.953772151441869e-16
],
[
-2.953772151441869e-16,
4.823876,
2.953772151441869e-16
],
[
0,
0,
4.823876
]
] |
[
20,
20,
20,
32,
7
] |
[
1,
1,
1
] | -0.807225
| 0
| 0
| 221
| 221
|
[
"Ca",
"Ge",
"N"
] |
mp-867803
|
mp-867803
|
LiCa2Cd
|
# generated using pymatgen
data_LiCa2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48810180
_cell_length_b 5.48810180
_cell_length_c 5.48810180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCa2Cd
_chemical_formula_sum 'Li1 Ca2 Cd1'
_cell_volume 116.88303457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiCa2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76134800
_cell_length_b 7.76134800
_cell_length_c 7.76134800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCa2Cd
_chemical_formula_sum 'Li4 Ca8 Cd4'
_cell_volume 467.53213778
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca9 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca10 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca11 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5842785257850351,
1.1202540888708261,
2.7440509000000013
],
[
4.752835577355104,
3.3607622666124737,
8.232152699999999
],
[
3.1685570515700694,
2.2405081777416496,
5.488101799999999
]
] |
[
[
4.752835577355105,
0,
2.7440508999999995
],
[
1.5842785257850336,
4.481016355483298,
2.7440509
],
[
0,
0,
5.488101799999999
]
] |
[
3,
20,
20,
48
] |
[
1,
1,
1
] | -0.197186
| 0
| 0
| 225
| 225
|
[
"Li",
"Ca",
"Cd"
] |
mp-1227665
|
mp-1227665
|
BaSrGa4
|
# generated using pymatgen
data_BaSrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41022845
_cell_length_b 4.41022845
_cell_length_c 9.92244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000670
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrGa4
_chemical_formula_sum 'Ba1 Sr1 Ga4'
_cell_volume 167.13656606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.66666700 0.33333300 0.75433000 1
Ga Ga3 1 0.66666700 0.33333300 0.24567000 1
Ga Ga4 1 0.33333300 0.66666700 0.75433000 1
Ga Ga5 1 0.33333300 0.66666700 0.24567000 1
|
# generated using pymatgen
data_BaSrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41022845
_cell_length_b 4.41022845
_cell_length_c 9.92244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrGa4
_chemical_formula_sum 'Ba1 Sr1 Ga4'
_cell_volume 167.13657761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.75433000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.24567000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.75433000 1.0
Ga Ga5 1 0.33333333 0.66666667 0.24567000 1.0
|
[
[
0,
0,
4.9612225
],
[
0,
0,
0
],
[
-3.8525582736478365e-16,
2.546246668748433,
2.437647063150001
],
[
-3.8525582736478365e-16,
2.546246668748433,
7.484797936850001
],
[
2.205114001687055,
1.273123334374216,
2.4376470631500013
],
[
2.205114001687055,
1.273123334374216,
7.4847979368500015
]
] |
[
[
4.41022800337411,
0,
1.2493159150306203e-15
],
[
-2.2051140016870554,
3.819370003122649,
2.7004860774005464e-16
],
[
0,
0,
9.922445
]
] |
[
56,
38,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.481164
| 0
| 0.000557
| 191
| 191
|
[
"Ba",
"Ga",
"Sr"
] |
mp-1183433
|
mp-1183433
|
BaYb3
|
# generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01230553
_cell_length_b 8.01230553
_cell_length_c 6.67037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999615
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba2 Yb6'
_cell_volume 370.84768893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1
Yb Yb2 1 0.16430300 0.32860600 0.25000000 1
Yb Yb3 1 0.67139400 0.83569700 0.25000000 1
Yb Yb4 1 0.16430300 0.83569700 0.25000000 1
Yb Yb5 1 0.83569700 0.67139400 0.75000000 1
Yb Yb6 1 0.32860600 0.16430300 0.75000000 1
Yb Yb7 1 0.83569700 0.16430300 0.75000000 1
|
# generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01230553
_cell_length_b 8.01230553
_cell_length_c 6.67037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba2 Yb6'
_cell_volume 370.84767422
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.25000000 1.0
Yb Yb2 1 0.16430300 0.32860600 0.25000000 1.0
Yb Yb3 1 0.67139400 0.83569700 0.25000000 1.0
Yb Yb4 1 0.16430300 0.83569700 0.25000000 1.0
Yb Yb5 1 0.83569700 0.67139400 0.75000000 1.0
Yb Yb6 1 0.32860600 0.16430300 0.75000000 1.0
Yb Yb7 1 0.83569700 0.16430300 0.75000000 1.0
|
[
[
1.6675925000000018,
4.625906934037777,
-3.108386247658173e-7
],
[
5.002777500000001,
2.3129534670188887,
4.006152609580687
],
[
5.002777500000002,
5.7987848205818535,
-2.031484401406974
],
[
5.002777500000001,
2.280151160949627,
-1.5321515564159982e-7
],
[
5.002777500000002,
5.7987848205818535,
2.0314836221062564
],
[
1.6675925000000011,
1.1400755804748135,
6.037636700149038
],
[
1.6675925000000018,
4.65870924010704,
4.0061524519572185
],
[
1.6675925000000005,
1.1400755804748135,
1.9746686766358081
]
] |
[
[
6.67037,
0,
4.0844236348142654e-16
],
[
2.6565903737709255e-15,
6.938860401056667,
-4.0061532312579375
],
[
0,
0,
8.01230553
]
] |
[
56,
56,
70,
70,
70,
70,
70,
70
] |
[
1,
1,
1
] | 0.044209
| 0
| 0.044209
| 194
| 194
|
[
"Ba",
"Yb"
] |
mp-1276532
|
mp-1276532
|
VReO4
|
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79407677
_cell_length_b 5.55716173
_cell_length_c 5.55711820
_cell_angle_alpha 61.95514755
_cell_angle_beta 91.26544827
_cell_angle_gamma 91.26849230
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V2 Re2 O8'
_cell_volume 130.62225329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48880600 0.51422100 0.01414600 1
V V1 1 0.51138500 0.98584300 0.48582500 1
Re Re2 1 0.99998300 0.03095000 0.96906300 1
Re Re3 1 0.99996900 0.46900300 0.53100000 1
O O4 1 0.21890000 0.13346300 0.63356700 1
O O5 1 0.18785100 0.65705200 0.15695500 1
O O6 1 0.81205500 0.84294500 0.34289400 1
O O7 1 0.78107700 0.36645100 0.86658000 1
O O8 1 0.29034100 0.15206900 0.13267800 1
O O9 1 0.29037400 0.63277800 0.65208900 1
O O10 1 0.70962300 0.34793500 0.36721400 1
O O11 1 0.70963800 0.86729200 0.84798900 1
|
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52903714
_cell_length_b 5.72054800
_cell_length_c 4.79407677
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.47778584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V4 Re4 O16'
_cell_volume 261.24450700
_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 0.73581100 0.00000000 0.51128950 1.0
V V1 1 0.26418900 0.00000000 0.48871050 1.0
V V2 1 0.23581100 0.50000000 0.51128950 1.0
V V3 1 0.76418900 0.50000000 0.48871050 1.0
Re Re4 1 0.50000000 0.28090600 0.00000000 1.0
Re Re5 1 0.50000000 0.71909400 0.00000000 1.0
Re Re6 1 0.00000000 0.78090600 0.00000000 1.0
Re Re7 1 0.00000000 0.21909400 0.00000000 1.0
O O8 1 0.61647950 0.50000000 0.78119550 1.0
O O9 1 0.59299100 0.00000000 0.81224450 1.0
O O10 1 0.40700900 0.00000000 0.18775550 1.0
O O11 1 0.38352050 0.50000000 0.21880450 1.0
O O12 1 0.85762100 0.75965800 0.70975450 1.0
O O13 1 0.35762100 0.74034200 0.70975450 1.0
O O14 1 0.64237900 0.74034200 0.29024550 1.0
O O15 1 0.14237900 0.75965800 0.29024550 1.0
O O16 1 0.11647950 0.00000000 0.78119550 1.0
O O17 1 0.09299100 0.50000000 0.81224450 1.0
O O18 1 0.90700900 0.50000000 0.18775550 1.0
O O19 1 0.88352050 0.00000000 0.21880450 1.0
O O20 1 0.35762100 0.25965800 0.70975450 1.0
O O21 1 0.85762100 0.24034200 0.70975450 1.0
O O22 1 0.14237900 0.24034200 0.29024550 1.0
O O23 1 0.64237900 0.25965800 0.29024550 1.0
|
[
[
2.374540995865972,
2.3823590896786127,
6.799487940312095
],
[
2.451945988006282,
0.06942880946393386,
2.948462870196721
],
[
4.856140262650817,
4.752418436888091,
2.8096977269755827
],
[
4.827452371233228,
2.604117365184733,
4.0995325243303435
],
[
1.1057838377153155,
4.2496738197675,
4.323549012977512
],
[
0.9227594495505606,
1.6818867943799574,
5.600833478067772
],
[
3.902365933209951,
0.7702296863995246,
4.147940182191894
],
[
3.785023629432261,
3.107053246243241,
2.4794444689134876
],
[
1.4469782966971205,
4.1584262087704,
7.065998979977616
],
[
1.4157286839469223,
1.8009314310210192,
2.923592259139984
],
[
3.4437609823796143,
3.197859478922071,
5.2952932414157425
],
[
3.409899977457922,
0.6508270429003096,
1.2666111115650078
]
] |
[
[
4.792907537543146,
0,
0.1058745163660045
],
[
0.0653363650336003,
4.904203536337744,
2.612769665882004
],
[
0,
0,
5.5571182
]
] |
[
23,
23,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.230822
| 0
| 0.011565
| 12
| 12
|
[
"O",
"Re",
"V"
] |
mp-1189186
|
mp-1189186
|
Ta2B2Os
|
# generated using pymatgen
data_Ta2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90934500
_cell_length_b 5.90934500
_cell_length_c 6.91034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2B2Os
_chemical_formula_sum 'Ta8 B8 Os4'
_cell_volume 241.31168866
_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
Ta Ta0 1 0.66412200 0.81457100 0.50000000 1
Ta Ta1 1 0.33587800 0.18542900 0.50000000 1
Ta Ta2 1 0.83587800 0.31457100 0.00000000 1
Ta Ta3 1 0.16412200 0.68542900 0.00000000 1
Ta Ta4 1 0.81457100 0.33587800 0.50000000 1
Ta Ta5 1 0.18542900 0.66412200 0.50000000 1
Ta Ta6 1 0.31457100 0.16412200 0.00000000 1
Ta Ta7 1 0.68542900 0.83587800 0.00000000 1
B B8 1 0.38631000 0.88631000 0.25000000 1
B B9 1 0.61369000 0.11369000 0.25000000 1
B B10 1 0.11369000 0.38631000 0.75000000 1
B B11 1 0.88631000 0.61369000 0.75000000 1
B B12 1 0.88631000 0.61369000 0.25000000 1
B B13 1 0.11369000 0.38631000 0.25000000 1
B B14 1 0.38631000 0.88631000 0.75000000 1
B B15 1 0.61369000 0.11369000 0.75000000 1
Os Os16 1 0.50000000 0.50000000 0.22200400 1
Os Os17 1 0.00000000 0.00000000 0.72200400 1
Os Os18 1 0.50000000 0.50000000 0.77799600 1
Os Os19 1 0.00000000 0.00000000 0.27799600 1
|
# generated using pymatgen
data_Ta2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90934500
_cell_length_b 5.90934500
_cell_length_c 6.91034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2B2Os
_chemical_formula_sum 'Ta8 B8 Os4'
_cell_volume 241.31168866
_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
Ta Ta0 1 0.66412200 0.81457100 0.50000000 1.0
Ta Ta1 1 0.33587800 0.18542900 0.50000000 1.0
Ta Ta2 1 0.83587800 0.31457100 0.00000000 1.0
Ta Ta3 1 0.16412200 0.68542900 0.00000000 1.0
Ta Ta4 1 0.81457100 0.33587800 0.50000000 1.0
Ta Ta5 1 0.18542900 0.66412200 0.50000000 1.0
Ta Ta6 1 0.31457100 0.16412200 0.00000000 1.0
Ta Ta7 1 0.68542900 0.83587800 0.00000000 1.0
B B8 1 0.38631000 0.88631000 0.25000000 1.0
B B9 1 0.61369000 0.11369000 0.25000000 1.0
B B10 1 0.11369000 0.38631000 0.75000000 1.0
B B11 1 0.88631000 0.61369000 0.75000000 1.0
B B12 1 0.88631000 0.61369000 0.25000000 1.0
B B13 1 0.11369000 0.38631000 0.25000000 1.0
B B14 1 0.38631000 0.88631000 0.75000000 1.0
B B15 1 0.61369000 0.11369000 0.75000000 1.0
Os Os16 1 0.50000000 0.50000000 0.22200400 1.0
Os Os17 1 0.00000000 0.00000000 0.72200400 1.0
Os Os18 1 0.50000000 0.50000000 0.77799600 1.0
Os Os19 1 0.00000000 0.00000000 0.27799600 1.0
|
[
[
3.9245260200899996,
4.813581065995001,
3.4551720000000006
],
[
1.98481897991,
1.095763934005,
3.455172
],
[
4.93949147991,
1.858908565995,
4.1628194277703886e-16
],
[
0.9698535200899997,
4.050436434004999,
3.074041011537027e-16
],
[
4.813581065995001,
1.98481897991,
3.4551720000000006
],
[
1.0957639340049998,
3.92452602009,
3.4551720000000006
],
[
1.858908565995,
0.9698535200899999,
1.7321172171366924e-16
],
[
4.050436434004999,
4.93949147991,
5.504743222170723e-16
],
[
2.2828390669499994,
5.23751156695,
1.7275860000000005
],
[
3.62650593305,
0.67183343305,
1.7275860000000003
],
[
0.6718334330499999,
2.28283906695,
5.182758000000001
],
[
5.23751156695,
3.62650593305,
5.182758000000001
],
[
5.23751156695,
3.62650593305,
1.7275860000000005
],
[
0.6718334330499999,
2.28283906695,
1.7275860000000003
],
[
2.2828390669499994,
5.23751156695,
5.182758000000001
],
[
3.62650593305,
0.67183343305,
5.182758000000001
],
[
2.9546725,
2.9546725,
1.5341240093760005
],
[
0,
0,
4.989296009376
],
[
2.9546725,
2.9546725,
5.3762199906240005
],
[
0,
0,
1.9210479906240001
]
] |
[
[
5.909345,
0,
3.618430219653708e-16
],
[
-3.618430219653708e-16,
5.909345,
3.618430219653708e-16
],
[
0,
0,
6.910344
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.646896
| 0
| 0.003404
| 128
| 128
|
[
"B",
"Os",
"Ta"
] |
mp-1225906
|
mp-1225906
|
DyMn6GaGe5
|
# generated using pymatgen
data_DyMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16944945
_cell_length_b 5.17201506
_cell_length_c 8.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.05711149
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn6GaGe5
_chemical_formula_sum 'Dy1 Mn6 Ga1 Ge5'
_cell_volume 190.42739860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00024100 0.99980500 0.00000000 1
Mn Mn1 1 0.50040600 0.50045400 0.24792700 1
Mn Mn2 1 0.50042500 0.99908000 0.24798100 1
Mn Mn3 1 0.99909300 0.50049100 0.24800000 1
Mn Mn4 1 0.50040600 0.50045400 0.75207300 1
Mn Mn5 1 0.50042500 0.99908000 0.75201900 1
Mn Mn6 1 0.99909300 0.50049100 0.75200000 1
Ga Ga7 1 0.33374400 0.33309100 0.50000000 1
Ge Ge8 1 0.66646400 0.66686300 0.00000000 1
Ge Ge9 1 0.33352700 0.33308600 0.00000000 1
Ge Ge10 1 0.99983100 0.00005100 0.34302500 1
Ge Ge11 1 0.99983100 0.00005100 0.65697500 1
Ge Ge12 1 0.66631600 0.66700300 0.50000000 1
|
# generated using pymatgen
data_DyMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17232256
_cell_length_b 5.17232256
_cell_length_c 8.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn6GaGe5
_chemical_formula_sum 'Dy1 Mn6 Ga1 Ge5'
_cell_volume 190.43506402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00081400 0.50040700 0.24792700 1.0
Mn Mn2 1 0.49959300 0.99918600 0.24792700 1.0
Mn Mn3 1 0.49959300 0.50040700 0.24792700 1.0
Mn Mn4 1 0.00081400 0.50040700 0.75207300 1.0
Mn Mn5 1 0.49959300 0.99918600 0.75207300 1.0
Mn Mn6 1 0.49959300 0.50040700 0.75207300 1.0
Ga Ga7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.34302500 1.0
Ge Ge11 1 0.00000000 0.00000000 0.65697500 1.0
Ge Ge12 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
2.5871654568476425,
4.4807979688483455,
6.330940295552573e-16
],
[
1.2906831304374704,
2.242870626474192,
6.181659511062
],
[
0.003361170777261557,
4.477548756724565,
6.181215658386
],
[
-1.2873496244722678,
2.243036448334302,
6.181059488
],
[
1.2906831304374704,
2.242870626474192,
2.037834488938
],
[
0.003361170777261557,
4.477548756724565,
2.0382783416140002
],
[
-1.2873496244722678,
2.243036448334302,
2.038434512
],
[
2.5842884541835724,
1.4928045731334252,
4.109747
],
[
0.002662944804011108,
2.988661164827255,
3.167685476178994e-16
],
[
2.585423132422005,
1.4927821647739508,
3.164502203290428e-16
],
[
0.0007419783376720842,
0.00022856526663826005,
5.400002070649999
],
[
0.0007419783376720842,
0.00022856526663826005,
2.81949192935
],
[
0.003066607504708738,
2.9892885988925366,
4.109747
]
] |
[
[
5.16944945,
0,
3.1653748611482727e-16
],
[
-2.5815415564384128,
4.481671894867844,
3.1669458441854526e-16
],
[
0,
0,
8.219494
]
] |
[
66,
25,
25,
25,
25,
25,
25,
31,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.308211
| 0
| 0.000163
| 187
| 187
|
[
"Dy",
"Ga",
"Ge",
"Mn"
] |
mp-581733
|
mp-581733
|
Zr4CuP
|
# generated using pymatgen
data_Zr4CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49946300
_cell_length_b 6.49946300
_cell_length_c 5.42535400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4CuP
_chemical_formula_sum 'Zr8 Cu2 P2'
_cell_volume 229.18333367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16103800 0.65349700 0.50000000 1
Zr Zr1 1 0.65349700 0.83896200 0.50000000 1
Zr Zr2 1 0.34650300 0.16103800 0.50000000 1
Zr Zr3 1 0.83896200 0.65349700 0.00000000 1
Zr Zr4 1 0.83896200 0.34650300 0.50000000 1
Zr Zr5 1 0.34650300 0.83896200 0.00000000 1
Zr Zr6 1 0.65349700 0.16103800 0.00000000 1
Zr Zr7 1 0.16103800 0.34650300 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.25000000 1
Cu Cu9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.75000000 1
P P11 1 0.50000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Zr4CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49946300
_cell_length_b 6.49946300
_cell_length_c 5.42535400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4CuP
_chemical_formula_sum 'Zr8 Cu2 P2'
_cell_volume 229.18333367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65349700 0.16103800 0.50000000 1.0
Zr Zr1 1 0.83896200 0.65349700 0.50000000 1.0
Zr Zr2 1 0.16103800 0.34650300 0.50000000 1.0
Zr Zr3 1 0.65349700 0.83896200 0.00000000 1.0
Zr Zr4 1 0.34650300 0.83896200 0.50000000 1.0
Zr Zr5 1 0.83896200 0.34650300 0.00000000 1.0
Zr Zr6 1 0.16103800 0.65349700 0.00000000 1.0
Zr Zr7 1 0.34650300 0.16103800 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.75000000 1.0
P P10 1 0.50000000 0.50000000 0.75000000 1.0
P P11 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
2.712677,
1.046660522594,
4.247379572111
],
[
2.712676999999999,
4.247379572111,
5.452802477406001
],
[
2.7126769999999993,
2.2520834278889996,
1.0466605225940002
],
[
-3.3388785501690073e-16,
5.452802477406,
4.247379572111
],
[
2.712676999999999,
5.452802477406,
2.2520834278890005
],
[
-1.3790033806885312e-16,
2.2520834278889996,
5.452802477406
],
[
-2.6007698988747947e-16,
4.247379572111,
1.0466605225940002
],
[
-6.408947293943187e-17,
1.046660522594,
2.252083427889
],
[
1.3563385,
0,
8.305178012926611e-17
],
[
4.0690155,
0,
2.4915534038779834e-16
],
[
4.069015499999999,
3.2497315,
3.2497315000000007
],
[
1.3563384999999997,
3.2497315,
3.2497315000000007
]
] |
[
[
5.425354,
0,
3.3220712051706446e-16
],
[
-3.979773279563327e-16,
6.499463,
3.979773279563327e-16
],
[
0,
0,
6.499463
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
15,
15
] |
[
1,
1,
1
] | -0.561322
| 0
| 0.063275
| 124
| 124
|
[
"Zr",
"Cu",
"P"
] |
mp-1184424
|
mp-1184424
|
DyYIn2
|
# generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33556190
_cell_length_b 5.33556190
_cell_length_c 5.33556190
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIn2
_chemical_formula_sum 'Dy1 Y1 In2'
_cell_volume 107.40524496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54562400
_cell_length_b 7.54562400
_cell_length_c 7.54562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIn2
_chemical_formula_sum 'Dy4 Y4 In8'
_cell_volume 429.62098015
_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 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 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
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.080488099242911,
2.178234024339121,
5.3355619
],
[
0,
0,
0
],
[
4.6207321488643665,
3.267351036508681,
8.00334285
],
[
1.5402440496214578,
1.089117012169561,
2.6677809500000014
]
] |
[
[
4.6207321488643665,
0,
2.6677809500000005
],
[
1.5402440496214553,
4.356468048678241,
2.66778095
],
[
0,
0,
5.335561899999999
]
] |
[
66,
39,
49,
49
] |
[
1,
1,
1
] | -0.473946
| 0
| 0
| 225
| 225
|
[
"Dy",
"In",
"Y"
] |
mp-1227741
|
mp-1227741
|
BaSr(MoO3)2
|
# generated using pymatgen
data_BaSr(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82230451
_cell_length_b 5.82230451
_cell_length_c 5.82230451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr(MoO3)2
_chemical_formula_sum 'Ba1 Sr1 Mo2 O6'
_cell_volume 139.56282394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.25000000 0.25000000 0.25000000 1
Mo Mo3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaSr(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23398200
_cell_length_b 8.23398200
_cell_length_c 8.23398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr(MoO3)2
_chemical_formula_sum 'Ba4 Sr4 Mo8 O24'
_cell_volume 558.25129625
_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 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr7 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo8 1 0.75000000 0.25000000 0.75000000 1.0
Mo Mo9 1 0.75000000 0.25000000 0.25000000 1.0
Mo Mo10 1 0.75000000 0.75000000 0.25000000 1.0
Mo Mo11 1 0.75000000 0.75000000 0.75000000 1.0
Mo Mo12 1 0.25000000 0.25000000 0.25000000 1.0
Mo Mo13 1 0.25000000 0.25000000 0.75000000 1.0
Mo Mo14 1 0.25000000 0.75000000 0.75000000 1.0
Mo Mo15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.00000000 0.25000000 0.75000000 1.0
O O17 1 0.00000000 0.25000000 0.25000000 1.0
O O18 1 0.75000000 0.25000000 0.00000000 1.0
O O19 1 0.75000000 0.75000000 0.00000000 1.0
O O20 1 0.75000000 0.00000000 0.25000000 1.0
O O21 1 0.75000000 0.00000000 0.75000000 1.0
O O22 1 0.00000000 0.75000000 0.25000000 1.0
O O23 1 0.00000000 0.75000000 0.75000000 1.0
O O24 1 0.75000000 0.75000000 0.50000000 1.0
O O25 1 0.75000000 0.25000000 0.50000000 1.0
O O26 1 0.75000000 0.50000000 0.75000000 1.0
O O27 1 0.75000000 0.50000000 0.25000000 1.0
O O28 1 0.50000000 0.25000000 0.25000000 1.0
O O29 1 0.50000000 0.25000000 0.75000000 1.0
O O30 1 0.25000000 0.25000000 0.50000000 1.0
O O31 1 0.25000000 0.75000000 0.50000000 1.0
O O32 1 0.25000000 0.00000000 0.75000000 1.0
O O33 1 0.25000000 0.00000000 0.25000000 1.0
O O34 1 0.50000000 0.75000000 0.75000000 1.0
O O35 1 0.50000000 0.75000000 0.25000000 1.0
O O36 1 0.25000000 0.75000000 0.00000000 1.0
O O37 1 0.25000000 0.25000000 0.00000000 1.0
O O38 1 0.25000000 0.50000000 0.25000000 1.0
O O39 1 0.25000000 0.50000000 0.75000000 1.0
|
[
[
3.3615090761524717,
2.3769458627675397,
5.82230451
],
[
0,
0,
0
],
[
5.042263614228708,
3.5654187941513094,
8.733456765000001
],
[
1.6807545380762359,
1.1884729313837694,
2.911152254999999
],
[
3.0093849148375456e-17,
8.511825921928523e-17,
2.9111522549999993
],
[
3.3615090761524717,
2.3769458627675397,
2.911152255000001
],
[
0.8403772690381175,
2.3769458627675397,
4.3667283825
],
[
4.201886345190589,
4.753891725535079,
10.189032892500002
],
[
0.8403772690381173,
2.3769458627675393,
7.277880637499999
],
[
2.5211318071143545,
4.255912960964261e-17,
4.3667283825
]
] |
[
[
5.042263614228709,
0,
2.911152255000001
],
[
1.680754538076235,
4.753891725535079,
2.9111522550000006
],
[
0,
0,
5.8223045099999995
]
] |
[
56,
38,
42,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.510006
| 0
| 0.047154
| 225
| 225
|
[
"Ba",
"Mo",
"O",
"Sr"
] |
mp-772334
|
mp-772334
|
Li3Fe3TeO8
|
# generated using pymatgen
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08894305
_cell_length_b 6.08894305
_cell_length_c 6.10394822
_cell_angle_alpha 61.30571091
_cell_angle_beta 61.30571091
_cell_angle_gamma 60.43957337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe3TeO8
_chemical_formula_sum 'Li3 Fe3 Te1 O8'
_cell_volume 163.66326056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
Te Te6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.72888400 0.72888400 0.25343500 1
O O8 1 0.23483100 0.77191400 0.72035100 1
O O9 1 0.77191400 0.23483100 0.72035100 1
O O10 1 0.27111600 0.27111600 0.74656500 1
O O11 1 0.22184200 0.22184200 0.28021800 1
O O12 1 0.76516900 0.22808600 0.27964900 1
O O13 1 0.22808600 0.76516900 0.27964900 1
O O14 1 0.77815800 0.77815800 0.71978200 1
|
# generated using pymatgen
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52292400
_cell_length_b 6.12935400
_cell_length_c 6.10394822
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.75536330
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe3TeO8
_chemical_formula_sum 'Li6 Fe6 Te2 O16'
_cell_volume 327.32652085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.50000000 1.0
Te Te12 1 0.00000000 0.00000000 0.50000000 1.0
Te Te13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.72888400 0.00000000 0.74656500 1.0
O O15 1 0.50337250 0.26854150 0.27964900 1.0
O O16 1 0.50337250 0.73145850 0.27964900 1.0
O O17 1 0.27111600 0.00000000 0.25343500 1.0
O O18 1 0.22184200 0.00000000 0.71978200 1.0
O O19 1 0.49662750 0.73145850 0.72035100 1.0
O O20 1 0.49662750 0.26854150 0.72035100 1.0
O O21 1 0.77815800 0.00000000 0.28021800 1.0
O O22 1 0.22888400 0.50000000 0.74656500 1.0
O O23 1 0.00337250 0.76854150 0.27964900 1.0
O O24 1 0.00337250 0.23145850 0.27964900 1.0
O O25 1 0.77111600 0.50000000 0.25343500 1.0
O O26 1 0.72184200 0.50000000 0.71978200 1.0
O O27 1 0.99662750 0.23145850 0.72035100 1.0
O O28 1 0.99662750 0.76854150 0.72035100 1.0
O O29 1 0.27815800 0.50000000 0.28021800 1.0
|
[
[
2.670592231721917,
4.2924034271555866e-17,
4.513734691765145
],
[
0.9121348762123521,
2.5099945887851085,
4.513734691765145
],
[
0,
0,
0
],
[
0.9121348762123521,
2.5099945887851085,
1.4617605817651451
],
[
2.670592231721917,
4.2924034271555866e-17,
1.4617605817651451
],
[
3.582727107934269,
2.509994588785108,
5.97549527353029
],
[
0,
0,
3.05197411
],
[
1.9426692851894147,
1.3609993858661271,
6.142220830407656
],
[
2.6141240617221086,
3.8411400990122253,
4.610765029057059
],
[
4.502999165460396,
1.14498925155528,
4.610765029057059
],
[
5.222784930679123,
3.65898979170409,
5.808769716652924
],
[
5.57585552171183,
3.9063447384396843,
8.943434820828847
],
[
4.551330154146429,
1.1788490785579917,
7.340225518003523
],
[
2.662455050408142,
3.8749999260149366,
7.340225518003522
],
[
1.589598694156708,
1.113644439130532,
3.007555726231733
]
] |
[
[
5.341184463443834,
0,
2.9235211635302902
],
[
1.8242697524247042,
5.019989177570217,
2.9235211635302902
],
[
0,
0,
6.10394822
]
] |
[
3,
3,
3,
26,
26,
26,
52,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.833432
| 1.2482
| 0.062798
| 12
| 12
|
[
"Fe",
"Li",
"O",
"Te"
] |
mp-1225455
|
mp-1225455
|
Dy2Ga3Co
|
# generated using pymatgen
data_Dy2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57721419
_cell_length_b 5.57721419
_cell_length_c 7.05534132
_cell_angle_alpha 51.80305642
_cell_angle_beta 51.80305642
_cell_angle_gamma 45.34489102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ga3Co
_chemical_formula_sum 'Dy2 Ga3 Co1'
_cell_volume 115.86982300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45636100 0.45636100 0.29720500 1
Dy Dy1 1 0.54355900 0.54355900 0.70706300 1
Ga Ga2 1 0.14764600 0.14764600 0.31775600 1
Ga Ga3 1 0.17895800 0.17895800 0.87261800 1
Ga Ga4 1 0.83494600 0.83494600 0.09770000 1
Co Co5 1 0.83853000 0.83853000 0.70765800 1
|
# generated using pymatgen
data_Dy2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29245399
_cell_length_b 4.29961200
_cell_length_c 7.05534132
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.07891666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ga3Co
_chemical_formula_sum 'Dy4 Ga6 Co2'
_cell_volume 231.73964576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45636100 0.00000000 0.70279500 1.0
Dy Dy1 1 0.54355900 0.00000000 0.29293700 1.0
Dy Dy2 1 0.95636100 0.50000000 0.70279500 1.0
Dy Dy3 1 0.04355900 0.50000000 0.29293700 1.0
Ga Ga4 1 0.64764600 0.50000000 0.68224400 1.0
Ga Ga5 1 0.17895800 0.00000000 0.12738200 1.0
Ga Ga6 1 0.83494600 0.00000000 0.90230000 1.0
Ga Ga7 1 0.14764600 0.00000000 0.68224400 1.0
Ga Ga8 1 0.67895800 0.50000000 0.12738200 1.0
Ga Ga9 1 0.33494600 0.50000000 0.90230000 1.0
Co Co10 1 0.33853000 0.50000000 0.29234200 1.0
Co Co11 1 0.83853000 0.00000000 0.29234200 1.0
|
[
[
3.2654150785830396,
4.05299946146642,
3.372904218008555
],
[
2.5405662563911156,
1.0558319245937489,
5.144154444837846
],
[
1.297405389433028,
1.9850270134700896,
2.505800903967137
],
[
2.1237413640864533,
3.9472875083906427,
6.162713297993073
],
[
3.7488606860323617,
1.1922309695945672,
2.1915500988630003
],
[
4.465519098875545,
3.1563382303280587,
6.1164720423105905
]
] |
[
[
3.979298730954495,
0,
1.6284486260563673
],
[
1.834537226846019,
5.129905035947843,
1.1932583989272574
],
[
0,
0,
5.676157977009776
]
] |
[
66,
66,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.553504
| 0
| 0.016351
| 8
| 8
|
[
"Co",
"Dy",
"Ga"
] |
mp-1183591
|
mp-1183591
|
Cd
|
# generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29099005
_cell_length_b 3.29099005
_cell_length_c 9.66798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_chemical_formula_sum Cd4
_cell_volume 90.68171677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1
Cd Cd3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29099005
_cell_length_b 3.29099005
_cell_length_c 9.66798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_chemical_formula_sum Cd4
_cell_volume 90.68171773
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.33333333 0.66666667 0.25000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.6454950006257851,
0.9500270003247596,
7.25098875
],
[
0,
0,
4.8339925
],
[
5.39641664780086e-16,
1.9000540006495197,
2.4169962500000004
]
] |
[
[
3.290990001251569,
0,
9.322615931930668e-16
],
[
-1.6454950006257842,
2.85008100097428,
2.015150215379144e-16
],
[
0,
0,
9.667985
]
] |
[
48,
48,
48,
48
] |
[
1,
1,
1
] | 0.034458
| 0
| 0.034458
| 194
| 194
|
[
"Cd"
] |
mp-1183085
|
mp-1183085
|
Ac2Mg
|
# generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58572788
_cell_length_b 9.58572788
_cell_length_c 6.07456100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.35262682
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2Mg
_chemical_formula_sum 'Ac4 Mg2'
_cell_volume 232.77423640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22790800 0.77209200 0.25000000 1
Ac Ac1 1 0.91668600 0.08331400 0.25000000 1
Ac Ac2 1 0.77209200 0.22790800 0.75000000 1
Ac Ac3 1 0.08331400 0.91668600 0.75000000 1
Mg Mg4 1 0.57051000 0.42949000 0.25000000 1
Mg Mg5 1 0.42949000 0.57051000 0.75000000 1
|
# generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09184600
_cell_length_b 18.72969600
_cell_length_c 6.07456100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2Mg
_chemical_formula_sum 'Ac8 Mg4'
_cell_volume 465.54847281
_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 0.77209200 0.25000000 1.0
Ac Ac1 1 0.50000000 0.58331400 0.25000000 1.0
Ac Ac2 1 0.50000000 0.72790800 0.75000000 1.0
Ac Ac3 1 0.00000000 0.91668600 0.75000000 1.0
Ac Ac4 1 0.50000000 0.27209200 0.25000000 1.0
Ac Ac5 1 0.00000000 0.08331400 0.25000000 1.0
Ac Ac6 1 0.00000000 0.22790800 0.75000000 1.0
Ac Ac7 1 0.50000000 0.41668600 0.75000000 1.0
Mg Mg8 1 0.50000000 0.92949000 0.25000000 1.0
Mg Mg9 1 0.00000000 0.57051000 0.75000000 1.0
Mg Mg10 1 0.00000000 0.42949000 0.25000000 1.0
Mg Mg11 1 0.50000000 0.07051000 0.75000000 1.0
|
[
[
0.9110757496232846,
1.51864025,
4.170286912960612
],
[
3.6645066632990972,
1.51864025,
7.1878984477033345
],
[
3.0864835709064247,
4.555920749999999,
4.5421007315519635
],
[
0.3330526572306126,
4.555920749999999,
1.5244891968092398
],
[
2.280647567955404,
1.51864025,
0.853530007889668
],
[
1.716911752574305,
4.555920749999999,
7.858857636622905
]
] |
[
[
3.9975593205297084,
0,
-0.873340235487427
],
[
9.768639130942359e-16,
6.074561,
3.719595842437673e-16
],
[
0,
0,
9.58572788
]
] |
[
89,
89,
89,
89,
12,
12
] |
[
1,
1,
1
] | -0.016943
| 0
| 0.03305
| 63
| 63
|
[
"Ac",
"Mg"
] |
mp-1832
|
mp-1832
|
LaPt5
|
# generated using pymatgen
data_LaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45694165
_cell_length_b 5.45694165
_cell_length_c 4.44827100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999581
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPt5
_chemical_formula_sum 'La1 Pt5'
_cell_volume 114.71507897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.66666700 0.33333300 0.00000000 1
Pt Pt2 1 0.33333300 0.66666700 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45694165
_cell_length_b 5.45694165
_cell_length_c 4.44827100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPt5
_chemical_formula_sum 'La1 Pt5'
_cell_volume 114.71507394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt2 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
6.031080838928356e-16,
1.5752834318001696,
2.7284707098006344
],
[
4.448271000000001,
3.1505668636003383,
-2.3039873160856774e-7
],
[
2.224135500000001,
2.3629251477002535,
-1.364235585299048
],
[
2.224135500000001,
2.3629251477002535,
1.3642352397009518
],
[
2.224135500000002,
4.725850295400506,
-3.4559809666584127e-7
]
] |
[
[
4.448271,
0,
2.723780420944998e-16
],
[
1.809324251678506e-15,
4.725850295400507,
-2.728471170598097
],
[
0,
0,
5.45694165
]
] |
[
57,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.752214
| 0
| 0
| 191
| 191
|
[
"La",
"Pt"
] |
mp-1225338
|
mp-1225338
|
Dy4Cu5P7
|
# generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32738540
_cell_length_b 10.32738540
_cell_length_c 10.32738540
_cell_angle_alpha 150.39779407
_cell_angle_beta 150.39779407
_cell_angle_gamma 42.35779661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Cu5P7
_chemical_formula_sum 'Dy4 Cu5 P7'
_cell_volume 268.11468043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62464700 0.14385200 0.00000000 1
Dy Dy1 1 0.14385200 0.62464700 0.00000000 1
Dy Dy2 1 0.37535300 0.37535300 0.51920500 1
Dy Dy3 1 0.85614800 0.85614800 0.48079500 1
Cu Cu4 1 0.74936100 0.74936100 0.00000000 1
Cu Cu5 1 0.25063900 0.25063900 0.00000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
Cu Cu7 1 0.75000000 0.25000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.41718500 0.92608200 0.00000000 1
P P10 1 0.92608200 0.41718500 0.00000000 1
P P11 1 0.58281500 0.58281500 0.50889700 1
P P12 1 0.07391800 0.07391800 0.49110300 1
P P13 1 0.50000000 0.50000000 0.00000000 1
P P14 1 0.50000000 0.00000000 0.50000000 1
P P15 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27655800
_cell_length_b 5.27655800
_cell_length_c 19.25968401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Cu5P7
_chemical_formula_sum 'Dy8 Cu10 P14'
_cell_volume 536.22936140
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24039750 0.24039750 0.61575050 1.0
Dy Dy1 1 0.75960250 0.75960250 0.61575050 1.0
Dy Dy2 1 0.74039750 0.25960250 0.88424950 1.0
Dy Dy3 1 0.25960250 0.74039750 0.88424950 1.0
Dy Dy4 1 0.74039750 0.74039750 0.11575050 1.0
Dy Dy5 1 0.25960250 0.25960250 0.11575050 1.0
Dy Dy6 1 0.24039750 0.75960250 0.38424950 1.0
Dy Dy7 1 0.75960250 0.24039750 0.38424950 1.0
Cu Cu8 1 0.50000000 0.50000000 0.75063900 1.0
Cu Cu9 1 0.00000000 0.00000000 0.74936100 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.25063900 1.0
Cu Cu14 1 0.50000000 0.50000000 0.24936100 1.0
Cu Cu15 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu16 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.50000000 1.0
P P18 1 0.24555150 0.24555150 0.82836650 1.0
P P19 1 0.75444850 0.75444850 0.82836650 1.0
P P20 1 0.74555150 0.25444850 0.67163350 1.0
P P21 1 0.25444850 0.74555150 0.67163350 1.0
P P22 1 0.50000000 0.50000000 0.00000000 1.0
P P23 1 0.00000000 0.50000000 0.00000000 1.0
P P24 1 0.50000000 0.00000000 0.00000000 1.0
P P25 1 0.74555150 0.74555150 0.32836650 1.0
P P26 1 0.25444850 0.25444850 0.32836650 1.0
P P27 1 0.24555150 0.75444850 0.17163350 1.0
P P28 1 0.75444850 0.24555150 0.17163350 1.0
P P29 1 0.00000000 0.00000000 0.50000000 1.0
P P30 1 0.50000000 0.00000000 0.50000000 1.0
P P31 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.96413507683597,
3.1788439825012498,
6.252571316154631
],
[
0.6826203584952909,
0.7320663744014945,
7.548768253963811
],
[
1.6099128414330954,
4.356958278724591,
0.7307704871832204
],
[
4.233924255773126,
1.910180670624836,
0.7307704867298657
],
[
3.5559399553874105,
3.8135166030912164,
3.130258164407406
],
[
1.1893563108813312,
1.275508050034869,
4.50118210760836
],
[
1.0082353302037919,
3.816768489844565,
3.8157201362436144
],
[
3.73706093606495,
1.2722561632815215,
3.8157201357721484
],
[
0,
0,
0
],
[
1.979666422843325,
2.1230647499144064,
2.420342735883696
],
[
4.394533456858688,
4.712854128816311,
1.048384348087903
],
[
2.94688749076366,
0.37617052430977427,
5.897076729790036
],
[
0.16950516207180916,
2.965959903211679,
5.897076730269892
],
[
2.372648133134371,
2.544512326563043,
-1.347972563992118
],
[
2.1945593967709773,
5.089024653126085,
8.305426554247555
],
[
-0.17808873636339342,
2.5445123265630425,
9.653399118239673
]
] |
[
[
5.101473738995528,
0,
-1.3479725644635838
],
[
-0.35617747272678685,
5.089024653126085,
-1.3479725635206519
],
[
0,
0,
10.327385399999999
]
] |
[
66,
66,
66,
66,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.810538
| 0
| 0.026602
| 121
| 121
|
[
"Cu",
"Dy",
"P"
] |
mp-1215890
|
mp-1215890
|
YThN2
|
# generated using pymatgen
data_YThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58804900
_cell_length_b 3.58804900
_cell_length_c 5.04234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YThN2
_chemical_formula_sum 'Y1 Th1 N2'
_cell_volume 64.91561884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58804900
_cell_length_b 3.58804900
_cell_length_c 5.04234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YThN2
_chemical_formula_sum 'Y1 Th1 N2'
_cell_volume 64.91561884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.7940245,
1.7940245,
2.521172
],
[
0,
0,
2.521172
],
[
1.7940245,
1.7940245,
2.1970463615169307e-16
]
] |
[
[
3.588049,
0,
2.1970463615169307e-16
],
[
-2.1970463615169307e-16,
3.588049,
2.1970463615169307e-16
],
[
0,
0,
5.042344
]
] |
[
39,
90,
7,
7
] |
[
1,
1,
1
] | -1.795678
| 0
| 0.014256
| 123
| 123
|
[
"N",
"Th",
"Y"
] |
mp-1185621
|
mp-1185621
|
MgZn2Ir
|
# generated using pymatgen
data_MgZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38956616
_cell_length_b 4.38956616
_cell_length_c 4.38956616
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Ir
_chemical_formula_sum 'Mg1 Zn2 Ir1'
_cell_volume 59.80669458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20778400
_cell_length_b 6.20778400
_cell_length_c 6.20778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2Ir
_chemical_formula_sum 'Mg4 Zn8 Ir4'
_cell_volume 239.22677792
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.8014758061525087,
2.6880493210470346,
6.58434924
],
[
1.2671586020508359,
0.8960164403490112,
2.1947830799999997
],
[
2.5343172041016726,
1.7920328806980228,
4.38956616
]
] |
[
[
3.8014758061525082,
0,
2.1947830799999997
],
[
1.2671586020508359,
3.5840657613960465,
2.19478308
],
[
0,
0,
4.38956616
]
] |
[
12,
30,
30,
77
] |
[
1,
1,
1
] | -0.282242
| 0
| 0
| 225
| 225
|
[
"Ir",
"Mg",
"Zn"
] |
mp-82
|
mp-82
|
Tl
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54892457
_cell_length_b 3.54892457
_cell_length_c 5.73841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl2
_cell_volume 62.59159237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.33333300 0.66666700 0.75000000 1
Tl Tl1 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54892457
_cell_length_b 3.54892457
_cell_length_c 5.73841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl2
_cell_volume 62.59159904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl1 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
1.7744619993564708,
1.0244863328837053,
1.4346035000000006
],
[
1.6472290203284556e-16,
2.0489726657674114,
4.3038105
]
] |
[
[
3.5489239987129406,
0,
1.0053283479752288e-15
],
[
-1.77446199935647,
3.0734589986511165,
2.1730895575329486e-16
],
[
0,
0,
5.738414
]
] |
[
81,
81
] |
[
1,
1,
1
] | 0.003881
| 0
| 0.003881
| 194
| 194
|
[
"Tl"
] |
mp-759562
|
mp-759562
|
FeOF
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09897900
_cell_length_b 6.71518200
_cell_length_c 10.61099044
_cell_angle_alpha 71.66299990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe6 O6 F6'
_cell_volume 209.60438972
_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
Fe Fe0 1 0.00000000 0.02730100 0.98880200 1
Fe Fe1 1 0.00000000 0.64948000 0.65573900 1
Fe Fe2 1 0.00000000 0.31741100 0.32189000 1
Fe Fe3 1 0.50000000 0.17424900 0.68193600 1
Fe Fe4 1 0.50000000 0.84191700 0.34819400 1
Fe Fe5 1 0.50000000 0.47796900 0.01507100 1
O O6 1 0.50000000 0.47119900 0.66778400 1
O O7 1 0.50000000 0.14009800 0.33127000 1
O O8 1 0.00000000 0.09307800 0.79592300 1
O O9 1 0.00000000 0.76922400 0.46262200 1
O O10 1 0.00000000 0.44456700 0.12912500 1
O O11 1 0.50000000 0.19550900 0.99956300 1
F F12 1 0.50000000 0.80456700 0.99934000 1
F F13 1 0.00000000 0.23344600 0.53464400 1
F F14 1 0.00000000 0.89111200 0.20144000 1
F F15 1 0.00000000 0.57426700 0.86814800 1
F F16 1 0.50000000 0.86428900 0.66455700 1
F F17 1 0.50000000 0.53032200 0.33395000 1
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71518200
_cell_length_b 3.09897900
_cell_length_c 10.61099044
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33700010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe6 O6 F6'
_cell_volume 209.60438965
_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
Fe Fe0 1 0.97269900 0.00000000 0.98880200 1.0
Fe Fe1 1 0.35052000 0.00000000 0.65573900 1.0
Fe Fe2 1 0.68258900 0.00000000 0.32189000 1.0
Fe Fe3 1 0.82575100 0.50000000 0.68193600 1.0
Fe Fe4 1 0.15808300 0.50000000 0.34819400 1.0
Fe Fe5 1 0.52203100 0.50000000 0.01507100 1.0
O O6 1 0.52880100 0.50000000 0.66778400 1.0
O O7 1 0.85990200 0.50000000 0.33127000 1.0
O O8 1 0.90692200 0.00000000 0.79592300 1.0
O O9 1 0.23077600 0.00000000 0.46262200 1.0
O O10 1 0.55543300 0.00000000 0.12912500 1.0
O O11 1 0.80449100 0.50000000 0.99956300 1.0
F F12 1 0.19543300 0.50000000 0.99934000 1.0
F F13 1 0.76655400 0.00000000 0.53464400 1.0
F F14 1 0.10888800 0.00000000 0.20144000 1.0
F F15 1 0.42573300 0.00000000 0.86814800 1.0
F F16 1 0.13571100 0.50000000 0.66455700 1.0
F F17 1 0.46967800 0.50000000 0.33395000 1.0
|
[
[
-3.7965151961055814e-16,
6.20017983756437,
8.437212348792212
],
[
3.098979,
2.2342852585055226,
6.217520063932872
],
[
3.0989789999999995,
4.3509601173057915,
1.973511515865449
],
[
1.5494894999999997,
5.263503613192382,
5.491507382813501
],
[
1.5494895,
1.0076529627990656,
3.3607118079806226
],
[
1.5494894999999997,
3.3275310047440843,
-0.9429417954411828
],
[
1.5494894999999997,
3.3706843517715934,
5.96868708072453
],
[
1.5494894999999995,
5.481188983109139,
1.6984452720912682
],
[
3.0989789999999995,
5.780903957589711,
6.529537799013862
],
[
-9.007355727686175e-17,
1.471012823282182,
4.421332575402438
],
[
-2.1678955410856918e-16,
3.5404420974195423,
0.19671793339500895
],
[
1.5494894999999997,
5.127988080281771,
8.906759025552208
],
[
1.5494895,
1.2457294046716592,
10.191108938265547
],
[
3.0989789999999995,
4.886169981879614,
4.053654927637183
],
[
3.098979,
0.694074099133143,
1.9074375081966422
],
[
-1.6616669740419363e-16,
2.713708107837874,
8.312492449942447
],
[
1.5494895,
0.8650493173486336,
6.764900406943579
],
[
1.5494894999999997,
2.9938224114012235,
2.5512829120314673
]
] |
[
[
3.098979,
0,
1.8975773564874327e-16
],
[
-3.903072991856249e-16,
6.374201924299676,
-2.1126332197942705
],
[
0,
0,
10.61099044
]
] |
[
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.050687
| 1.855
| 0.07043
| 6
| 6
|
[
"F",
"Fe",
"O"
] |
mp-1095038
|
mp-1095038
|
La2CuGe6
|
# generated using pymatgen
data_La2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33293771
_cell_length_b 11.33293771
_cell_length_c 4.22790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.77132144
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuGe6
_chemical_formula_sum 'La2 Cu1 Ge6'
_cell_volume 196.62012650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00172500 0.99827500 0.00000000 1
La La1 1 0.67084200 0.32915800 0.00000000 1
Cu Cu2 1 0.22760200 0.77239800 0.50000000 1
Ge Ge3 1 0.28357100 0.71642900 0.00000000 1
Ge Ge4 1 0.39455800 0.60544200 0.00000000 1
Ge Ge5 1 0.55297800 0.44702200 0.50000000 1
Ge Ge6 1 0.11898300 0.88101700 0.50000000 1
Ge Ge7 1 0.89615200 0.10384800 0.50000000 1
Ge Ge8 1 0.78458900 0.21541100 0.50000000 1
|
# generated using pymatgen
data_La2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17499400
_cell_length_b 22.27804600
_cell_length_c 4.22790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuGe6
_chemical_formula_sum 'La4 Cu2 Ge12'
_cell_volume 393.24025314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99827500 0.00000000 1.0
La La1 1 0.50000000 0.82915800 0.00000000 1.0
La La2 1 0.50000000 0.49827500 0.00000000 1.0
La La3 1 0.00000000 0.32915800 0.00000000 1.0
Cu Cu4 1 0.00000000 0.77239800 0.50000000 1.0
Cu Cu5 1 0.50000000 0.27239800 0.50000000 1.0
Ge Ge6 1 0.00000000 0.71642900 0.00000000 1.0
Ge Ge7 1 0.00000000 0.60544200 0.00000000 1.0
Ge Ge8 1 0.50000000 0.94702200 0.50000000 1.0
Ge Ge9 1 0.00000000 0.88101700 0.50000000 1.0
Ge Ge10 1 0.50000000 0.60384800 0.50000000 1.0
Ge Ge11 1 0.50000000 0.71541100 0.50000000 1.0
Ge Ge12 1 0.50000000 0.21642900 0.00000000 1.0
Ge Ge13 1 0.50000000 0.10544200 0.00000000 1.0
Ge Ge14 1 0.00000000 0.44702200 0.50000000 1.0
Ge Ge15 1 0.50000000 0.38101700 0.50000000 1.0
Ge Ge16 1 0.00000000 0.10384800 0.50000000 1.0
Ge Ge17 1 0.00000000 0.21541100 0.50000000 1.0
|
[
[
0.007078635571863288,
1.5419233759269614e-31,
0.03777207077481585
],
[
2.752838286550784,
1.4857409487761537e-31,
3.356390697374018
],
[
0.9339777469143724,
2.1139515,
4.983767450718858
],
[
1.1636497204341592,
1.5419233759269614e-31,
6.209312395180173
],
[
1.6190911849062875,
1.5419233759269614e-31,
8.639578377258248
],
[
2.269176661598826,
2.1139515,
0.7755400598070019
],
[
0.48825350507075016,
2.1139515,
2.605353215652243
],
[
3.6774106811574985,
2.1139515,
8.289970561880772
],
[
3.2196055679378945,
2.1139515,
5.8470919926918
]
] |
[
[
4.103556853254244,
0,
-0.7690227969173434
],
[
6.798986574935801e-16,
4.227903,
2.588843938027746e-16
],
[
0,
0,
11.332937710000001
]
] |
[
57,
57,
29,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.462244
| 0
| 0.049159
| 38
| 38
|
[
"Cu",
"Ge",
"La"
] |
mp-29283
|
mp-29283
|
CaMn7O12
|
# generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49126224
_cell_length_b 6.49126224
_cell_length_c 6.49126224
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn7O12
_chemical_formula_sum 'Ca1 Mn7 O12'
_cell_volume 210.55500643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.17839100 0.86981200 0.69142000 1
O O9 1 0.82160900 0.13018800 0.30858000 1
O O10 1 0.82160900 0.51302900 0.69142000 1
O O11 1 0.17839100 0.48697100 0.30858000 1
O O12 1 0.86981200 0.69142000 0.17839100 1
O O13 1 0.13018800 0.30858000 0.82160900 1
O O14 1 0.51302900 0.69142000 0.82160900 1
O O15 1 0.48697100 0.30858000 0.17839100 1
O O16 1 0.69142000 0.17839100 0.86981200 1
O O17 1 0.30858000 0.82160900 0.13018800 1
O O18 1 0.69142000 0.82160900 0.51302900 1
O O19 1 0.30858000 0.17839100 0.48697100 1
|
# generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49546400
_cell_length_b 7.49546400
_cell_length_c 7.49546400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn7O12
_chemical_formula_sum 'Ca2 Mn14 O24'
_cell_volume 421.11001348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn12 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn14 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.00000000 0.17839150 0.69142050 1.0
O O17 1 0.50000000 0.32160850 0.80857950 1.0
O O18 1 0.50000000 0.32160850 0.19142050 1.0
O O19 1 0.00000000 0.17839150 0.30857950 1.0
O O20 1 0.17839150 0.69142050 0.00000000 1.0
O O21 1 0.32160850 0.80857950 0.50000000 1.0
O O22 1 0.32160850 0.19142050 0.50000000 1.0
O O23 1 0.17839150 0.30857950 0.00000000 1.0
O O24 1 0.69142050 0.00000000 0.17839150 1.0
O O25 1 0.80857950 0.50000000 0.32160850 1.0
O O26 1 0.19142050 0.50000000 0.32160850 1.0
O O27 1 0.30857950 0.00000000 0.17839150 1.0
O O28 1 0.50000000 0.67839150 0.19142050 1.0
O O29 1 0.00000000 0.82160850 0.30857950 1.0
O O30 1 0.00000000 0.82160850 0.69142050 1.0
O O31 1 0.50000000 0.67839150 0.80857950 1.0
O O32 1 0.67839150 0.19142050 0.50000000 1.0
O O33 1 0.82160850 0.30857950 0.00000000 1.0
O O34 1 0.82160850 0.69142050 0.00000000 1.0
O O35 1 0.67839150 0.80857950 0.50000000 1.0
O O36 1 0.19142050 0.50000000 0.67839150 1.0
O O37 1 0.30857950 0.00000000 0.82160850 1.0
O O38 1 0.69142050 0.00000000 0.82160850 1.0
O O39 1 0.80857950 0.50000000 0.67839150 1.0
|
[
[
0,
0,
0
],
[
1.5300051830848402,
2.6500467123591918,
4.327508159760165
],
[
3.0600103661696805,
4.3549002516111567e-16,
2.163754079520329
],
[
-1.5300051830848407,
2.6500467123591918,
2.163754080239835
],
[
1.5300051830848402,
2.6500467123591918,
1.081877039760165
],
[
3.0600103661696805,
5.3000934247183835,
-1.0818770404796703
],
[
-1.5300051830848405,
2.6500467123591918,
-1.0818770397601645
],
[
3.060010366169681,
2.4758123531276826e-16,
5.4093851995203295
],
[
1.3426346283435384,
0.9454942662223619,
2.1073688122188154
],
[
1.7173757378261412,
4.354599158496022,
0.056385267301513185
],
[
-0.6256160593530264,
4.354604458589447,
-1.600360120059692
],
[
3.685626425522705,
0.9454889661289371,
3.7641141995800216
],
[
3.4583900557309457,
2.719101629589848,
1.6003666108778818
],
[
-0.39837968956126607,
2.580991795128537,
0.5633874686424474
],
[
-1.5698740581456667,
4.610079561847723,
2.2201371840627244
],
[
4.629884424315346,
0.6900138628706619,
-0.05638310454239549
],
[
-0.1475016796804783,
1.6354975289061744,
4.383889100085681
],
[
3.207512045850158,
3.6645958958122096,
-2.2201350205653525
],
[
2.036014617255391,
1.6355028289995994,
-0.563393960161395
],
[
1.0239957489142888,
3.6645905957187854,
2.7271480396817243
]
] |
[
[
6.120020732339362,
0,
-2.1637540809593414
],
[
-3.0600103661696814,
5.3000934247183835,
-2.1637540795203294
],
[
0,
0,
6.49126224
]
] |
[
20,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.13218
| 0
| 0.0197
| 204
| 204
|
[
"Ca",
"Mn",
"O"
] |
mp-14100
|
mp-14100
|
Cd(RhO2)2
|
# generated using pymatgen
data_Cd(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31223051
_cell_length_b 6.31223051
_cell_length_c 6.31223051
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(RhO2)2
_chemical_formula_sum 'Cd2 Rh4 O8'
_cell_volume 177.84168024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.25000000 0.25000000 0.25000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.62500000 0.62500000 0.12500000 1
Rh Rh3 1 0.62500000 0.12500000 0.62500000 1
Rh Rh4 1 0.12500000 0.62500000 0.62500000 1
Rh Rh5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.85653600 0.85653600 0.43039300 1
O O7 1 0.85653600 0.43039300 0.85653600 1
O O8 1 0.43039300 0.85653600 0.85653600 1
O O9 1 0.85653600 0.85653600 0.85653600 1
O O10 1 0.39346400 0.39346400 0.81960700 1
O O11 1 0.39346400 0.81960700 0.39346400 1
O O12 1 0.81960700 0.39346400 0.39346400 1
O O13 1 0.39346400 0.39346400 0.39346400 1
|
# generated using pymatgen
data_Cd(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92684200
_cell_length_b 8.92684200
_cell_length_c 8.92684200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(RhO2)2
_chemical_formula_sum 'Cd8 Rh16 O32'
_cell_volume 711.36672002
_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
Cd Cd0 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.12500000 0.87500000 0.87500000 1.0
Rh Rh9 1 0.37500000 0.37500000 0.12500000 1.0
Rh Rh10 1 0.37500000 0.62500000 0.87500000 1.0
Rh Rh11 1 0.12500000 0.12500000 0.12500000 1.0
Rh Rh12 1 0.12500000 0.37500000 0.37500000 1.0
Rh Rh13 1 0.37500000 0.87500000 0.62500000 1.0
Rh Rh14 1 0.37500000 0.12500000 0.37500000 1.0
Rh Rh15 1 0.12500000 0.62500000 0.62500000 1.0
Rh Rh16 1 0.62500000 0.87500000 0.37500000 1.0
Rh Rh17 1 0.87500000 0.37500000 0.62500000 1.0
Rh Rh18 1 0.87500000 0.62500000 0.37500000 1.0
Rh Rh19 1 0.62500000 0.12500000 0.62500000 1.0
Rh Rh20 1 0.62500000 0.37500000 0.87500000 1.0
Rh Rh21 1 0.87500000 0.87500000 0.12500000 1.0
Rh Rh22 1 0.87500000 0.12500000 0.87500000 1.0
Rh Rh23 1 0.62500000 0.62500000 0.12500000 1.0
O O24 1 0.35653567 0.14346433 0.14346433 1.0
O O25 1 0.14346433 0.14346433 0.35653567 1.0
O O26 1 0.14346433 0.35653567 0.14346433 1.0
O O27 1 0.35653567 0.35653567 0.35653567 1.0
O O28 1 0.39346433 0.60653567 0.10653567 1.0
O O29 1 0.10653567 0.10653567 0.89346433 1.0
O O30 1 0.10653567 0.89346433 0.10653567 1.0
O O31 1 0.39346433 0.39346433 0.89346433 1.0
O O32 1 0.35653567 0.64346433 0.64346433 1.0
O O33 1 0.14346433 0.64346433 0.85653567 1.0
O O34 1 0.14346433 0.85653567 0.64346433 1.0
O O35 1 0.35653567 0.85653567 0.85653567 1.0
O O36 1 0.39346433 0.10653567 0.60653567 1.0
O O37 1 0.10653567 0.60653567 0.39346433 1.0
O O38 1 0.10653567 0.39346433 0.60653567 1.0
O O39 1 0.39346433 0.89346433 0.39346433 1.0
O O40 1 0.85653567 0.14346433 0.64346433 1.0
O O41 1 0.64346433 0.14346433 0.85653567 1.0
O O42 1 0.64346433 0.35653567 0.64346433 1.0
O O43 1 0.85653567 0.35653567 0.85653567 1.0
O O44 1 0.89346433 0.60653567 0.60653567 1.0
O O45 1 0.60653567 0.10653567 0.39346433 1.0
O O46 1 0.60653567 0.89346433 0.60653567 1.0
O O47 1 0.89346433 0.39346433 0.39346433 1.0
O O48 1 0.85653567 0.64346433 0.14346433 1.0
O O49 1 0.64346433 0.64346433 0.35653567 1.0
O O50 1 0.64346433 0.85653567 0.14346433 1.0
O O51 1 0.85653567 0.85653567 0.35653567 1.0
O O52 1 0.89346433 0.10653567 0.10653567 1.0
O O53 1 0.60653567 0.60653567 0.89346433 1.0
O O54 1 0.60653567 0.39346433 0.10653567 1.0
O O55 1 0.89346433 0.89346433 0.89346433 1.0
|
[
[
5.466551976203203,
3.8654359720820066,
9.468345765
],
[
0,
0,
0
],
[
3.6443679841354686,
4.509675300762342,
6.31223051
],
[
2.7332759881016013,
1.9327179860410038,
4.7341728825
],
[
2.7332759881016013,
1.9327179860410038,
7.890288137500001
],
[
5.466551976203203,
1.9327179860410038,
6.312230510000001
],
[
1.8221876364357183,
2.9357058503329547,
3.1561152549999996
],
[
1.0456766835039981,
0.7394012083983653,
1.8111588318885359
],
[
1.0456766835039981,
0.7394012083983653,
4.501071678111465
],
[
3.37520954229916,
0.7394012083983653,
3.1561152550000005
],
[
3.644364339767484,
0.9297301217490532,
6.31223051
],
[
4.420875292699204,
3.126034763683644,
7.657186933111466
],
[
4.420875292699204,
3.126034763683643,
4.967274086888535
],
[
2.091342433904043,
3.126034763683643,
6.31223051
]
] |
[
[
5.466551976203203,
0,
3.156115255000001
],
[
1.822183992067734,
5.153914629442675,
3.1561152550000005
],
[
0,
0,
6.312230509999999
]
] |
[
48,
48,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.213264
| 0.8948
| 0
| 227
| 227
|
[
"Cd",
"O",
"Rh"
] |
mp-30300
|
mp-30300
|
Cs3As5O9
|
# generated using pymatgen
data_Cs3As5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70441207
_cell_length_b 8.70441207
_cell_length_c 6.21080500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3As5O9
_chemical_formula_sum 'Cs3 As5 O9'
_cell_volume 407.52795806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62836000 0.62836000 0.99571100 1
Cs Cs1 1 0.00000000 0.37164000 0.99571100 1
Cs Cs2 1 0.37164000 0.00000000 0.99571100 1
As As3 1 0.66666700 0.33333300 0.47257000 1
As As4 1 0.33333300 0.66666700 0.47257000 1
As As5 1 0.26078300 0.26078300 0.49809000 1
As As6 1 0.00000000 0.73921700 0.49809000 1
As As7 1 0.73921700 0.00000000 0.49809000 1
O O8 1 0.71807000 0.18664100 0.62655600 1
O O9 1 0.81335900 0.53142900 0.62655600 1
O O10 1 0.46857100 0.28193000 0.62655600 1
O O11 1 0.18664100 0.71807000 0.62655600 1
O O12 1 0.53142900 0.81335900 0.62655600 1
O O13 1 0.28193000 0.46857100 0.62655600 1
O O14 1 0.31932600 0.31932600 0.23540700 1
O O15 1 0.00000000 0.68067400 0.23540700 1
O O16 1 0.68067400 0.00000000 0.23540700 1
|
# generated using pymatgen
data_Cs3As5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70441207
_cell_length_b 8.70441207
_cell_length_c 6.21080500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3As5O9
_chemical_formula_sum 'Cs3 As5 O9'
_cell_volume 407.52796013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62836000 0.62836000 0.99571100 1.0
Cs Cs1 1 0.00000000 0.37164000 0.99571100 1.0
Cs Cs2 1 0.37164000 0.00000000 0.99571100 1.0
As As3 1 0.66666667 0.33333333 0.47257000 1.0
As As4 1 0.33333333 0.66666667 0.47257000 1.0
As As5 1 0.26078300 0.26078300 0.49809000 1.0
As As6 1 0.00000000 0.73921700 0.49809000 1.0
As As7 1 0.73921700 0.00000000 0.49809000 1.0
O O8 1 0.71807000 0.18664100 0.62655600 1.0
O O9 1 0.81335900 0.53142900 0.62655600 1.0
O O10 1 0.46857100 0.28193000 0.62655600 1.0
O O11 1 0.18664100 0.71807000 0.62655600 1.0
O O12 1 0.53142900 0.81335900 0.62655600 1.0
O O13 1 0.28193000 0.46857100 0.62655600 1.0
O O14 1 0.31932600 0.31932600 0.23540700 1.0
O O15 1 0.00000000 0.68067400 0.23540700 1.0
O O16 1 0.68067400 0.00000000 0.23540700 1.0
|
[
[
0.026638142645000303,
2.8015122330391864,
-1.6174538239548133
],
[
0.026638142644999918,
4.747748399904452e-17,
3.2349077016948
],
[
0.026638142645001733,
4.736729702810525,
2.7347522296219395
],
[
3.2757648811500006,
2.512747311949903,
4.352206059120644
],
[
3.2757648811500015,
5.025494623899807,
4.824128417862624e-8
],
[
3.117265137550002,
5.572396589093016,
-3.2172246350834297
],
[
3.1172651375500022,
7.53824193584971,
2.082243414511116
],
[
3.1172651375500005,
1.965845346756695,
1.134981365296166
],
[
2.31938786242,
2.125256548974109,
2.851617641005419
],
[
2.31938786242,
1.4069450131489247,
5.438077102032169
],
[
2.3193878624200006,
4.006040373726676,
4.766923434324341
],
[
2.3193878624200015,
6.131296922700785,
1.0858711123826874
],
[
2.319387862420001,
3.5322015621230345,
0.4147173947758155
],
[
2.3193878624200015,
5.412985386875602,
-1.5005883624346517
],
[
4.748738027365001,
5.131085291442566,
-2.962433441412708
],
[
4.7487380273649995,
1.1740629340727481e-16,
5.92486698133518
],
[
4.748738027365,
2.4071566444071446,
1.3897725674394554
]
] |
[
[
6.210805,
0,
3.8030212316891884e-16
],
[
2.8860677120532696e-15,
7.538241935849711,
-4.352205962638075
],
[
0,
0,
8.70441207
]
] |
[
55,
55,
55,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.81348
| 3.1425
| 0
| 157
| 157
|
[
"As",
"Cs",
"O"
] |
mp-643385
|
mp-643385
|
SrHIO
|
# generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29308400
_cell_length_b 7.80026100
_cell_length_c 10.89046400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHIO
_chemical_formula_sum 'Sr4 H4 I4 O4'
_cell_volume 364.69088137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.67847600 0.42199400 1
Sr Sr1 1 0.25000000 0.17847600 0.07800600 1
Sr Sr2 1 0.75000000 0.32152400 0.57800600 1
Sr Sr3 1 0.75000000 0.82152400 0.92199400 1
H H4 1 0.25000000 0.78210900 0.09750000 1
H H5 1 0.25000000 0.28210900 0.40250000 1
H H6 1 0.75000000 0.21789100 0.90250000 1
H H7 1 0.75000000 0.71789100 0.59750000 1
I I8 1 0.75000000 0.52280400 0.18025600 1
I I9 1 0.75000000 0.02280400 0.31974400 1
I I10 1 0.25000000 0.47719600 0.81974400 1
I I11 1 0.25000000 0.97719600 0.68025600 1
O O12 1 0.25000000 0.86695300 0.03186100 1
O O13 1 0.25000000 0.36695300 0.46813900 1
O O14 1 0.75000000 0.13304700 0.96813900 1
O O15 1 0.75000000 0.63304700 0.53186100 1
|
# generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29308400
_cell_length_b 7.80026100
_cell_length_c 10.89046400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHIO
_chemical_formula_sum 'Sr4 H4 I4 O4'
_cell_volume 364.69088137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.17847600 0.92199400 1.0
Sr Sr1 1 0.25000000 0.67847600 0.57800600 1.0
Sr Sr2 1 0.75000000 0.82152400 0.07800600 1.0
Sr Sr3 1 0.75000000 0.32152400 0.42199400 1.0
H H4 1 0.25000000 0.28210900 0.59750000 1.0
H H5 1 0.25000000 0.78210900 0.90250000 1.0
H H6 1 0.75000000 0.71789100 0.40250000 1.0
H H7 1 0.75000000 0.21789100 0.09750000 1.0
I I8 1 0.75000000 0.02280400 0.68025600 1.0
I I9 1 0.75000000 0.52280400 0.81974400 1.0
I I10 1 0.25000000 0.97719600 0.31974400 1.0
I I11 1 0.25000000 0.47719600 0.18025600 1.0
O O12 1 0.25000000 0.36695300 0.53186100 1.0
O O13 1 0.25000000 0.86695300 0.96813900 1.0
O O14 1 0.75000000 0.63304700 0.46813900 1.0
O O15 1 0.75000000 0.13304700 0.03186100 1.0
|
[
[
1.0732709999999999,
5.292289882236,
4.595710465216
],
[
1.073271,
1.3921593822359999,
0.8495215347840002
],
[
3.2198130000000003,
2.507971117764,
6.294753534784
],
[
3.219813,
6.408101617764,
10.040942465216
],
[
1.0732709999999996,
6.100654330449,
1.0618202400000005
],
[
1.0732709999999999,
2.200523830449,
4.38341176
],
[
3.2198130000000003,
1.699606669551,
9.82864376
],
[
3.219813,
5.599737169550999,
6.507052240000001
],
[
3.219813,
4.0780076518440005,
1.9630714787840005
],
[
3.2198130000000003,
0.17787715184400002,
3.4821605212159996
],
[
1.0732709999999999,
3.722253348156,
8.927392521216001
],
[
1.0732709999999996,
7.622383848156,
7.408303478784
],
[
1.0732709999999996,
6.762459674733,
0.3469810735040005
],
[
1.0732709999999999,
2.862329174733,
5.098250926496
],
[
3.2198130000000003,
1.037801325267,
10.543482926495999
],
[
3.219813,
4.937931825267,
5.7922130735040005
]
] |
[
[
4.293084,
0,
2.6287557895353583e-16
],
[
-4.776282333081966e-16,
7.800261,
4.776282333081966e-16
],
[
0,
0,
10.890464
]
] |
[
38,
38,
38,
38,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.119988
| 3.7425
| 0
| 62
| 62
|
[
"H",
"I",
"O",
"Sr"
] |
mp-756580
|
mp-756580
|
SrLu2O4
|
# generated using pymatgen
data_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71840901
_cell_length_b 5.71840901
_cell_length_c 11.02485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.32662524
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLu2O4
_chemical_formula_sum 'Sr2 Lu4 O8'
_cell_volume 199.89034685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38929800 0.61070200 0.25000000 1
Sr Sr1 1 0.61070200 0.38929800 0.75000000 1
Lu Lu2 1 0.86603400 0.13396600 0.92825600 1
Lu Lu3 1 0.86603400 0.13396600 0.57174400 1
Lu Lu4 1 0.13396600 0.86603400 0.07174400 1
Lu Lu5 1 0.13396600 0.86603400 0.42825600 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.94613900 0.05386100 0.75000000 1
O O9 1 0.76384600 0.23615400 0.10684400 1
O O10 1 0.76384600 0.23615400 0.39315600 1
O O11 1 0.23615400 0.76384600 0.60684400 1
O O12 1 0.23615400 0.76384600 0.89315600 1
O O13 1 0.05386100 0.94613900 0.25000000 1
|
# generated using pymatgen
data_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31261400
_cell_length_b 10.94657001
_cell_length_c 11.02485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLu2O4
_chemical_formula_sum 'Sr4 Lu8 O16'
_cell_volume 399.78069411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.11070200 0.75000000 1.0
Sr Sr1 1 0.00000000 0.38929800 0.25000000 1.0
Sr Sr2 1 0.00000000 0.61070200 0.75000000 1.0
Sr Sr3 1 0.50000000 0.88929800 0.25000000 1.0
Lu Lu4 1 0.00000000 0.13396600 0.42825600 1.0
Lu Lu5 1 0.00000000 0.13396600 0.07174400 1.0
Lu Lu6 1 0.50000000 0.36603400 0.57174400 1.0
Lu Lu7 1 0.50000000 0.36603400 0.92825600 1.0
Lu Lu8 1 0.50000000 0.63396600 0.42825600 1.0
Lu Lu9 1 0.50000000 0.63396600 0.07174400 1.0
Lu Lu10 1 0.00000000 0.86603400 0.57174400 1.0
Lu Lu11 1 0.00000000 0.86603400 0.92825600 1.0
O O12 1 0.50000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.05386100 0.25000000 1.0
O O15 1 0.00000000 0.23615400 0.60684400 1.0
O O16 1 0.00000000 0.23615400 0.89315600 1.0
O O17 1 0.50000000 0.26384600 0.10684400 1.0
O O18 1 0.50000000 0.26384600 0.39315600 1.0
O O19 1 0.50000000 0.44613900 0.75000000 1.0
O O20 1 0.00000000 0.50000000 0.50000000 1.0
O O21 1 0.00000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.55386100 0.25000000 1.0
O O23 1 0.50000000 0.73615400 0.60684400 1.0
O O24 1 0.50000000 0.73615400 0.89315600 1.0
O O25 1 0.00000000 0.76384600 0.10684400 1.0
O O26 1 0.00000000 0.76384600 0.39315600 1.0
O O27 1 0.00000000 0.94613900 0.75000000 1.0
|
[
[
1.6563070007640384,
1.2118071928204839,
8.268642
],
[
6.371638902836795e-17,
4.26147781025301,
2.7562140000000004
],
[
3.291252899128545e-17,
1.4664681974434874,
0.7909672688640005
],
[
3.291252899128545e-17,
1.4664681974434874,
4.721460731136
],
[
1.6563070007640384,
4.006816805630006,
10.233888731136
],
[
1.6563070007640384,
4.006816805630006,
6.303395268864001
],
[
1.656307000764038,
3.378923188524937e-17,
4.69193586963766e-16
],
[
1.656307000764038,
3.378923188524937e-17,
5.512428000000001
],
[
2.157412017197503e-16,
0.589593207101084,
2.756214
],
[
2.4434217128848354e-16,
2.585076293231636,
9.846916285536
],
[
2.4434217128848354e-16,
2.585076293231636,
6.690367714463999
],
[
1.6563070007640384,
2.888208709841858,
4.3344882855360005
],
[
1.6563070007640384,
2.888208709841858,
1.1779397144640003
],
[
1.6563070007640386,
4.8836917959724095,
8.268642000000002
]
] |
[
[
3.312614001528076,
0,
9.38387173927532e-16
],
[
-1.6563070007640377,
5.473285003073493,
3.501515645155942e-16
],
[
0,
0,
11.024856
]
] |
[
38,
38,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.803212
| 3.3391
| 0.031506
| 63
| 63
|
[
"Lu",
"O",
"Sr"
] |
mp-1205622
|
mp-1205622
|
YPRu2C
|
# generated using pymatgen
data_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85338890
_cell_length_b 5.85338890
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.14645609
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu2C
_chemical_formula_sum 'Y2 P2 Ru4 C2'
_cell_volume 148.64623356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54437700 0.45562300 0.25000000 1
Y Y1 1 0.45562300 0.54437700 0.75000000 1
P P2 1 0.26804200 0.73195800 0.25000000 1
P P3 1 0.73195800 0.26804200 0.75000000 1
Ru Ru4 1 0.83471800 0.16528200 0.05310200 1
Ru Ru5 1 0.16528200 0.83471800 0.94689800 1
Ru Ru6 1 0.16528200 0.83471800 0.55310200 1
Ru Ru7 1 0.83471800 0.16528200 0.44689800 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_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79720400
_cell_length_b 11.07383801
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu2C
_chemical_formula_sum 'Y4 P4 Ru8 C4'
_cell_volume 297.29246752
_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 0.45562300 0.75000000 1.0
Y Y1 1 0.50000000 0.04437700 0.25000000 1.0
Y Y2 1 0.50000000 0.95562300 0.75000000 1.0
Y Y3 1 0.00000000 0.54437700 0.25000000 1.0
P P4 1 0.50000000 0.23195800 0.75000000 1.0
P P5 1 0.00000000 0.26804200 0.25000000 1.0
P P6 1 0.00000000 0.73195800 0.75000000 1.0
P P7 1 0.50000000 0.76804200 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16528200 0.94689800 1.0
Ru Ru9 1 0.50000000 0.33471800 0.05310200 1.0
Ru Ru10 1 0.50000000 0.33471800 0.44689800 1.0
Ru Ru11 1 0.00000000 0.16528200 0.55310200 1.0
Ru Ru12 1 0.50000000 0.66528200 0.94689800 1.0
Ru Ru13 1 0.00000000 0.83471800 0.05310200 1.0
Ru Ru14 1 0.00000000 0.83471800 0.44689800 1.0
Ru Ru15 1 0.50000000 0.66528200 0.55310200 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.248040083319921e-16,
5.045495294596179,
5.302529250000001
],
[
1.898602001283899,
0.49142370926905515,
1.7675097500000008
],
[
1.898602001283899,
2.5686653165971443,
5.302529250000001
],
[
-3.5745876798569157e-16,
2.9682536872680902,
1.7675097500000005
],
[
-3.854263046349133e-16,
1.8303060935937072,
6.694605789022001
],
[
1.8986020012838993,
3.706612910271527,
0.3754332109780018
],
[
1.8986020012838993,
3.706612910271527,
3.1595862890220023
],
[
-3.854263046349133e-16,
1.8303060935937072,
3.9104527109780003
],
[
0,
0,
0
],
[
0,
0,
3.5350195
]
] |
[
[
3.7972040025677978,
0,
1.0756603489426228e-15
],
[
-1.898602001283898,
5.5369190038652345,
3.5841669902748233e-16
],
[
0,
0,
7.070039
]
] |
[
39,
39,
15,
15,
44,
44,
44,
44,
6,
6
] |
[
1,
1,
1
] | -0.675031
| 0
| 0
| 63
| 63
|
[
"C",
"P",
"Ru",
"Y"
] |
mp-1247148
|
mp-1247148
|
Mg2Cr3GaS8
|
# generated using pymatgen
data_Mg2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25436454
_cell_length_b 7.25455427
_cell_length_c 7.25451782
_cell_angle_alpha 59.91809595
_cell_angle_beta 59.91641515
_cell_angle_gamma 59.91778724
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cr3GaS8
_chemical_formula_sum 'Mg2 Cr3 Ga1 S8'
_cell_volume 269.45700443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87549100 0.87553200 0.87551500 1
Mg Mg1 1 0.12449700 0.12450000 0.12448600 1
Cr Cr2 1 0.50010600 0.49983500 0.99993200 1
Cr Cr3 1 0.99990600 0.49993800 0.50002700 1
Cr Cr4 1 0.50003700 0.00011300 0.50008000 1
Ga Ga5 1 0.50002000 0.50001900 0.49996500 1
S S6 1 0.73657700 0.73662500 0.73658800 1
S S7 1 0.25965100 0.25961500 0.71201200 1
S S8 1 0.25963100 0.71205200 0.25964600 1
S S9 1 0.71199400 0.25963700 0.25963100 1
S S10 1 0.74035000 0.28801600 0.74036900 1
S S11 1 0.28796100 0.74035000 0.74037100 1
S S12 1 0.26338600 0.26342300 0.26340700 1
S S13 1 0.74039900 0.74033900 0.28797200 1
|
# generated using pymatgen
data_Mg2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24549802
_cell_length_b 7.24549802
_cell_length_c 17.78085189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cr3GaS8
_chemical_formula_sum 'Mg6 Cr9 Ga3 S24'
_cell_volume 808.38766997
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.20886367 1.0
Mg Mg1 1 0.00000000 0.00000000 0.12446967 1.0
Mg Mg2 1 0.33333333 0.66666667 0.54219700 1.0
Mg Mg3 1 0.66666667 0.33333333 0.45780300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.87553033 1.0
Mg Mg5 1 0.33333333 0.66666667 0.79113633 1.0
Cr Cr6 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr7 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr8 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr10 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr11 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr12 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.83333333 0.16666667 0.66666667 1.0
Ga Ga15 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga16 1 1.00000000 1.00000000 0.50000000 1.0
Ga Ga17 1 0.66666667 0.33333333 0.83333333 1.0
S S18 1 0.66666667 0.33333333 0.06994767 1.0
S S19 1 0.18252217 0.36504433 0.07711033 1.0
S S20 1 0.18252217 0.81747783 0.07711033 1.0
S S21 1 0.63495567 0.81747783 0.07711033 1.0
S S22 1 0.48414450 0.51585550 0.25622300 1.0
S S23 1 0.03171100 0.51585550 0.25622300 1.0
S S24 1 0.00000000 0.00000000 0.26338567 1.0
S S25 1 0.48414450 0.96828900 0.25622300 1.0
S S26 1 0.33333333 0.66666667 0.40328100 1.0
S S27 1 0.84918883 0.69837767 0.41044367 1.0
S S28 1 0.84918883 0.15081117 0.41044367 1.0
S S29 1 0.30162233 0.15081117 0.41044367 1.0
S S30 1 0.15081117 0.84918883 0.58955633 1.0
S S31 1 0.69837767 0.84918883 0.58955633 1.0
S S32 1 0.66666667 0.33333333 0.59671900 1.0
S S33 1 0.15081117 0.30162233 0.58955633 1.0
S S34 1 0.00000000 0.00000000 0.73661433 1.0
S S35 1 0.51585550 0.03171100 0.74377700 1.0
S S36 1 0.51585550 0.48414450 0.74377700 1.0
S S37 1 0.96828900 0.48414450 0.74377700 1.0
S S38 1 0.81747783 0.18252217 0.92288967 1.0
S S39 1 0.36504433 0.18252217 0.92288967 1.0
S S40 1 0.33333333 0.66666667 0.93005233 1.0
S S41 1 0.81747783 0.63495567 0.92288967 1.0
|
[
[
7.3309561358475515,
5.180244637912569,
9.044871219951615
],
[
1.0424624481109566,
0.7366436852991077,
5.44600438850001
],
[
4.18580780622663,
2.959106861050432,
3.61892672027793
],
[
5.2339382999006245,
5.916403132546885,
5.427677455934209
],
[
1.0486899741003832,
2.9586985908568875,
9.062479197479592
],
[
4.186782615249451,
2.958598002548333,
7.24558988591524
],
[
6.167839419853551,
4.358296150000087,
11.062959824281286
],
[
2.173894892993353,
1.5363444061431084,
7.4555254927799215
],
[
5.013997604115763,
1.5362260669565742,
9.09211938962434
],
[
3.122056241461672,
4.212839538871241,
9.092377011712896
],
[
3.3596322969207617,
4.380620837539815,
5.398549204823125
],
[
5.251010696242226,
1.703853524682654,
5.398774973003684
],
[
2.2056272079381762,
1.5584442492284216,
3.4279920397931223
],
[
6.199163990884513,
4.380910768546825,
7.035531617024442
]
] |
[
[
6.277436697806691,
0,
3.6182634062653016
],
[
2.095806157851381,
5.916959326723597,
3.618174360723872
],
[
0,
0,
7.25451782
]
] |
[
12,
12,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.173606
| 0.8434
| 0.027172
| 166
| 166
|
[
"Cr",
"Ga",
"Mg",
"S"
] |
mp-1070735
|
mp-1070735
|
K(FeSe)2
|
# generated using pymatgen
data_K(FeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91886339
_cell_length_b 7.91886339
_cell_length_c 7.91886339
_cell_angle_alpha 152.35730514
_cell_angle_beta 152.35730514
_cell_angle_gamma 39.49174662
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(FeSe)2
_chemical_formula_sum 'K1 Fe2 Se2'
_cell_volume 106.69540665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.64118300 0.64118300 0.00000000 1
Se Se4 1 0.35881700 0.35881700 0.00000000 1
|
# generated using pymatgen
data_K(FeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78355800
_cell_length_b 3.78355800
_cell_length_c 14.90647401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(FeSe)2
_chemical_formula_sum 'K2 Fe4 Se4'
_cell_volume 213.39081345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Se Se6 1 0.50000000 0.50000000 0.85881700 1.0
Se Se7 1 0.00000000 0.00000000 0.64118300 1.0
Se Se8 1 0.00000000 0.00000000 0.35881700 1.0
Se Se9 1 0.50000000 0.50000000 0.14118300 1.0
|
[
[
0,
0,
0
],
[
2.6999122980202332,
0.9168176745951473,
3.0555575880341257
],
[
0.7517241713369334,
2.750453023785443,
3.055557588239761
],
[
2.213130626331836,
2.3513916281997607,
1.0769203570591876
],
[
1.2385058430253304,
1.315879070180828,
5.034194819214697
]
] |
[
[
3.674006361361883,
0,
-0.9038741070686929
],
[
-0.22236989200471646,
3.667270698380591,
-0.9038741066574203
],
[
0,
0,
7.91886339
]
] |
[
19,
26,
26,
34,
34
] |
[
1,
1,
1
] | -0.681265
| 0
| 0.032783
| 139
| 139
|
[
"Fe",
"K",
"Se"
] |
mp-29622
|
mp-29622
|
Ba(MgSn)2
|
# generated using pymatgen
data_Ba(MgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94840000
_cell_length_b 4.94840000
_cell_length_c 24.48816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgSn)2
_chemical_formula_sum 'Ba4 Mg8 Sn8'
_cell_volume 599.63340858
_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 0.00000000 0.50000000 0.37978600 1
Ba Ba1 1 0.50000000 0.00000000 0.62021400 1
Ba Ba2 1 0.00000000 0.50000000 0.87115000 1
Ba Ba3 1 0.50000000 0.00000000 0.12885000 1
Mg Mg4 1 0.00000000 0.00000000 0.74767800 1
Mg Mg5 1 0.50000000 0.50000000 0.74767800 1
Mg Mg6 1 0.00000000 0.00000000 0.25232200 1
Mg Mg7 1 0.50000000 0.50000000 0.25232200 1
Mg Mg8 1 0.50000000 0.50000000 0.00000000 1
Mg Mg9 1 0.00000000 0.00000000 0.00000000 1
Mg Mg10 1 0.50000000 0.00000000 0.43448600 1
Mg Mg11 1 0.00000000 0.50000000 0.56551400 1
Sn Sn12 1 0.50000000 0.00000000 0.31824400 1
Sn Sn13 1 0.00000000 0.50000000 0.68175600 1
Sn Sn14 1 0.00000000 0.00000000 0.50000000 1
Sn Sn15 1 0.50000000 0.50000000 0.50000000 1
Sn Sn16 1 0.50000000 0.00000000 0.81488600 1
Sn Sn17 1 0.00000000 0.50000000 0.18511400 1
Sn Sn18 1 0.50000000 0.00000000 0.93405500 1
Sn Sn19 1 0.00000000 0.50000000 0.06594500 1
|
# generated using pymatgen
data_Ba(MgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94840000
_cell_length_b 4.94840000
_cell_length_c 24.48816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgSn)2
_chemical_formula_sum 'Ba4 Mg8 Sn8'
_cell_volume 599.63340858
_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 0.00000000 0.50000000 0.37978600 1.0
Ba Ba1 1 0.50000000 0.00000000 0.62021400 1.0
Ba Ba2 1 0.00000000 0.50000000 0.87115000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.12885000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.74767800 1.0
Mg Mg5 1 0.50000000 0.50000000 0.74767800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.25232200 1.0
Mg Mg7 1 0.50000000 0.50000000 0.25232200 1.0
Mg Mg8 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.43448600 1.0
Mg Mg11 1 0.00000000 0.50000000 0.56551400 1.0
Sn Sn12 1 0.50000000 0.00000000 0.31824400 1.0
Sn Sn13 1 0.00000000 0.50000000 0.68175600 1.0
Sn Sn14 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn16 1 0.50000000 0.00000000 0.81488600 1.0
Sn Sn17 1 0.00000000 0.50000000 0.18511400 1.0
Sn Sn18 1 0.50000000 0.00000000 0.93405500 1.0
Sn Sn19 1 0.00000000 0.50000000 0.06594500 1.0
|
[
[
-1.5150105552251908e-16,
2.4742,
9.300261852904
],
[
2.4742,
0,
15.187902147096002
],
[
-1.5150105552251908e-16,
2.4742,
21.3328640686
],
[
2.4742,
0,
3.1552999314
],
[
0,
0,
18.309261483192
],
[
2.4742,
2.4742,
18.309261483192
],
[
0,
0,
6.178902516808
],
[
2.4742,
2.4742,
6.178902516808001
],
[
2.4742,
2.4742,
3.0300211104503817e-16
],
[
0,
0,
0
],
[
2.4742,
0,
10.639764423704
],
[
-1.5150105552251908e-16,
2.4742,
13.848399576296
],
[
2.4742,
0,
7.793211264016001
],
[
-1.5150105552251908e-16,
2.4742,
16.694952735984003
],
[
0,
0,
12.244082
],
[
2.4742,
2.4742,
12.244082
],
[
2.4742,
0,
19.955062009304
],
[
-1.5150105552251908e-16,
2.4742,
4.533101990696
],
[
2.4742,
0,
22.87329202502
],
[
-1.5150105552251908e-16,
2.4742,
1.6148719749800002
]
] |
[
[
4.9484,
0,
3.0300211104503817e-16
],
[
-3.0300211104503817e-16,
4.9484,
3.0300211104503817e-16
],
[
0,
0,
24.488164
]
] |
[
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.483994
| 0
| 0
| 129
| 129
|
[
"Ba",
"Mg",
"Sn"
] |
mp-4321
|
mp-4321
|
MgSiO3
|
# generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53392158
_cell_length_b 6.53392158
_cell_length_c 5.05995815
_cell_angle_alpha 80.58817002
_cell_angle_beta 80.58817002
_cell_angle_gamma 86.48673532
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiO3
_chemical_formula_sum 'Mg4 Si4 O12'
_cell_volume 210.11116917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.09696800 0.90303200 0.75000000 1
Mg Mg1 1 0.90303200 0.09696800 0.25000000 1
Mg Mg2 1 0.72956400 0.27043600 0.75000000 1
Mg Mg3 1 0.27043600 0.72956400 0.25000000 1
Si Si4 1 0.20725600 0.38769400 0.78278700 1
Si Si5 1 0.61230600 0.79274400 0.71721300 1
Si Si6 1 0.79274400 0.61230600 0.21721300 1
Si Si7 1 0.38769400 0.20725600 0.28278700 1
O O8 1 0.40827300 0.29489500 0.57373600 1
O O9 1 0.70510500 0.59172700 0.92626400 1
O O10 1 0.59172700 0.70510500 0.42626400 1
O O11 1 0.29489500 0.40827300 0.07373600 1
O O12 1 0.61298900 0.14569100 0.13192900 1
O O13 1 0.85430900 0.38701100 0.36807100 1
O O14 1 0.38701100 0.85430900 0.86807100 1
O O15 1 0.14569100 0.61298900 0.63192900 1
O O16 1 0.02917300 0.21302000 0.85833500 1
O O17 1 0.78698000 0.97082700 0.64166500 1
O O18 1 0.97082700 0.78698000 0.14166500 1
O O19 1 0.21302000 0.02917300 0.35833500 1
|
# generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51927400
_cell_length_b 8.95276200
_cell_length_c 5.05995815
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.97287846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiO3
_chemical_formula_sum 'Mg8 Si8 O24'
_cell_volume 420.22233791
_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
Mg Mg0 1 0.00000000 0.90303200 0.75000000 1.0
Mg Mg1 1 0.00000000 0.09696800 0.25000000 1.0
Mg Mg2 1 0.00000000 0.27043600 0.75000000 1.0
Mg Mg3 1 0.00000000 0.72956400 0.25000000 1.0
Mg Mg4 1 0.50000000 0.40303200 0.75000000 1.0
Mg Mg5 1 0.50000000 0.59696800 0.25000000 1.0
Mg Mg6 1 0.50000000 0.77043600 0.75000000 1.0
Mg Mg7 1 0.50000000 0.22956400 0.25000000 1.0
Si Si8 1 0.20252500 0.59021900 0.78278700 1.0
Si Si9 1 0.79747500 0.59021900 0.71721300 1.0
Si Si10 1 0.79747500 0.40978100 0.21721300 1.0
Si Si11 1 0.20252500 0.40978100 0.28278700 1.0
Si Si12 1 0.70252500 0.09021900 0.78278700 1.0
Si Si13 1 0.29747500 0.09021900 0.71721300 1.0
Si Si14 1 0.29747500 0.90978100 0.21721300 1.0
Si Si15 1 0.70252500 0.90978100 0.28278700 1.0
O O16 1 0.14841600 0.44331100 0.57373600 1.0
O O17 1 0.85158400 0.44331100 0.92626400 1.0
O O18 1 0.85158400 0.55668900 0.42626400 1.0
O O19 1 0.14841600 0.55668900 0.07373600 1.0
O O20 1 0.12066000 0.26635100 0.13192900 1.0
O O21 1 0.87934000 0.26635100 0.36807100 1.0
O O22 1 0.87934000 0.73364900 0.86807100 1.0
O O23 1 0.12066000 0.73364900 0.63192900 1.0
O O24 1 0.37890350 0.59192350 0.85833500 1.0
O O25 1 0.62109650 0.59192350 0.64166500 1.0
O O26 1 0.62109650 0.40807650 0.14166500 1.0
O O27 1 0.37890350 0.40807650 0.35833500 1.0
O O28 1 0.64841600 0.94331100 0.57373600 1.0
O O29 1 0.35158400 0.94331100 0.92626400 1.0
O O30 1 0.35158400 0.05668900 0.42626400 1.0
O O31 1 0.64841600 0.05668900 0.07373600 1.0
O O32 1 0.62066000 0.76635100 0.13192900 1.0
O O33 1 0.37934000 0.76635100 0.36807100 1.0
O O34 1 0.37934000 0.23364900 0.86807100 1.0
O O35 1 0.62066000 0.23364900 0.63192900 1.0
O O36 1 0.87890350 0.09192350 0.85833500 1.0
O O37 1 0.12109650 0.09192350 0.64166500 1.0
O O38 1 0.12109650 0.90807650 0.14166500 1.0
O O39 1 0.87890350 0.90807650 0.35833500 1.0
|
[
[
1.3465481133109272,
0.6246586123218535,
6.146029199938151
],
[
4.661994689351793,
5.8172460605790395,
1.6157418289873706
],
[
1.989708272037648,
4.699781740780267,
2.2659855920673015
],
[
4.018834530625073,
1.742122932120626,
5.49578543685822
],
[
1.706824539434902,
3.9444168826452546,
5.604625735590421
],
[
1.6223454490563962,
1.3351233948867476,
2.8501397281658147
],
[
4.301718263227818,
2.4974877902556383,
2.1571452933351
],
[
4.386197353606324,
5.106781278014146,
4.911631300759705
],
[
2.8447230482126487,
4.542219194385784,
4.5013327149831035
],
[
0.7831695771534477,
2.6300557465192664,
2.151304861954087
],
[
3.1638197544500706,
1.899685478515109,
3.2604383139424185
],
[
5.225373225509273,
3.811848926381627,
5.610466166971435
],
[
5.201849938080958,
5.503377139201289,
3.589049770779351
],
[
3.777716152566404,
3.9488167035368456,
1.7202637388921689
],
[
0.8066928645817624,
0.9385275336996042,
4.1727212581461695
],
[
2.2308266500963168,
2.4930879693640478,
6.041507290033351
],
[
1.507291778255848,
5.0696501394795455,
6.77563246541706
],
[
1.8184122809834486,
0.1879296850225378,
1.7000421862873005
],
[
4.501251024406872,
1.3722545334213474,
0.9861385635084612
],
[
4.190130521679271,
6.2539749878783555,
6.06172884263822
]
] |
[
[
4.991843110083695,
0,
0.8274532277182557
],
[
1.0166996925790248,
6.441904672900893,
0.40039622120726454
],
[
0,
0,
6.53392158
]
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.217807
| 4.5343
| 0.017573
| 15
| 15
|
[
"Mg",
"Si",
"O"
] |
mp-1215291
|
mp-1215291
|
ZrTiFe4
|
# generated using pymatgen
data_ZrTiFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91135462
_cell_length_b 4.91135462
_cell_length_c 7.93666648
_cell_angle_alpha 89.96367840
_cell_angle_beta 90.03632160
_cell_angle_gamma 119.98392368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiFe4
_chemical_formula_sum 'Zr2 Ti2 Fe8'
_cell_volume 165.82177637
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33334300 0.66665700 0.07048600 1
Zr Zr1 1 0.66665700 0.33334300 0.92951400 1
Ti Ti2 1 0.66662200 0.33337800 0.55176600 1
Ti Ti3 1 0.33337800 0.66662200 0.44823400 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.16865000 0.33734100 0.74309000 1
Fe Fe7 1 0.16867500 0.83132500 0.74292700 1
Fe Fe8 1 0.66265900 0.83135000 0.74309000 1
Fe Fe9 1 0.83135000 0.66265900 0.25691000 1
Fe Fe10 1 0.83132500 0.16867500 0.25707300 1
Fe Fe11 1 0.33734100 0.16865000 0.25691000 1
|
# generated using pymatgen
data_ZrTiFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91135462
_cell_length_b 4.91135462
_cell_length_c 7.93666648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiFe4
_chemical_formula_sum 'Zr2 Ti2 Fe8'
_cell_volume 165.79496920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.07048600 1.0
Zr Zr1 1 0.66666667 0.33333333 0.92951400 1.0
Ti Ti2 1 0.66666667 0.33333333 0.55176600 1.0
Ti Ti3 1 0.33333333 0.66666667 0.44823400 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.16867050 0.33734100 0.74309000 1.0
Fe Fe7 1 0.16867050 0.83132950 0.74309000 1.0
Fe Fe8 1 0.66265900 0.83132950 0.74309000 1.0
Fe Fe9 1 0.83132950 0.66265900 0.25691000 1.0
Fe Fe10 1 0.83132950 0.16867050 0.25691000 1.0
Fe Fe11 1 0.33734100 0.16867050 0.25691000 1.0
|
[
[
2.4552786462502136,
1.4180154802942775,
0.5573482320160373
],
[
4.910557292500427,
2.8360309605885545,
7.373091323504235
],
[
4.910337918704814,
2.8360309605885545,
4.375031573085175
],
[
2.4553882797931976,
1.4182054943686369,
3.5554079824350975
],
[
0,
0,
3.9683332399999998
],
[
0,
0,
0
],
[
3.668501128023689,
0.7174449322548896,
5.895069245442041
],
[
1.2424323769687644,
0.7175512834159118,
5.8953134915003425
],
[
2.4547845803831674,
2.818982160468977,
5.895069245442041
],
[
3.6973348107269524,
3.5366015086279425,
2.035370310078231
],
[
6.123403561781876,
3.5364951574669203,
2.03512606401993
],
[
4.911051358367473,
1.4350642804138556,
2.0353703100782314
]
] |
[
[
4.911353633139059,
0,
-0.0031134622398639156
],
[
2.454482305611582,
4.254046440882832,
-0.003113462239863916
],
[
0,
0,
7.93666648
]
] |
[
40,
40,
22,
22,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.26473
| 0
| 0.01719
| 164
| 164
|
[
"Fe",
"Ti",
"Zr"
] |
mp-1228721
|
mp-1228721
|
Al4InAgSe8
|
# generated using pymatgen
data_Al4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84064740
_cell_length_b 6.84064740
_cell_length_c 8.27801863
_cell_angle_alpha 89.77467690
_cell_angle_beta 89.77467690
_cell_angle_gamma 105.47791723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4InAgSe8
_chemical_formula_sum 'Al4 In1 Ag1 Se8'
_cell_volume 373.30907713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.98794800 0.01205200 0.50000000 1
Al Al1 1 0.51173200 0.48826800 0.00000000 1
Al Al2 1 0.99011100 0.48921600 0.75436400 1
Al Al3 1 0.51078400 0.00988900 0.24563600 1
In In4 1 0.50218200 0.49781800 0.50000000 1
Ag Ag5 1 0.99941900 0.00058100 0.00000000 1
Se Se6 1 0.40134400 0.12710200 0.99905300 1
Se Se7 1 0.90486000 0.63530700 0.49832700 1
Se Se8 1 0.87289800 0.59865600 0.00094700 1
Se Se9 1 0.36469300 0.09514000 0.50167300 1
Se Se10 1 0.86798200 0.14328600 0.26551000 1
Se Se11 1 0.36344400 0.63411000 0.76714700 1
Se Se12 1 0.85671400 0.13201800 0.73449000 1
Se Se13 1 0.36589000 0.63655600 0.23285300 1
|
# generated using pymatgen
data_Al4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28330400
_cell_length_b 10.88874200
_cell_length_c 8.27801863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37216134
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4InAgSe8
_chemical_formula_sum 'Al8 In2 Ag2 Se16'
_cell_volume 746.61815413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.51205200 0.50000000 1.0
Al Al1 1 0.50000000 0.98826800 0.00000000 1.0
Al Al2 1 0.26033650 0.74955250 0.75436400 1.0
Al Al3 1 0.73966350 0.74955250 0.24563600 1.0
Al Al4 1 0.00000000 0.01205200 0.50000000 1.0
Al Al5 1 0.00000000 0.48826800 0.00000000 1.0
Al Al6 1 0.76033650 0.24955250 0.75436400 1.0
Al Al7 1 0.23966350 0.24955250 0.24563600 1.0
In In8 1 0.50000000 0.99781800 0.50000000 1.0
In In9 1 0.00000000 0.49781800 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50058100 0.00000000 1.0
Ag Ag11 1 0.00000000 0.00058100 0.00000000 1.0
Se Se12 1 0.73577700 0.86287900 0.99905300 1.0
Se Se13 1 0.22991650 0.86522350 0.49832700 1.0
Se Se14 1 0.26422300 0.86287900 0.00094700 1.0
Se Se15 1 0.77008350 0.86522350 0.50167300 1.0
Se Se16 1 0.49436600 0.63765200 0.26551000 1.0
Se Se17 1 0.50122300 0.13533300 0.76714700 1.0
Se Se18 1 0.50563400 0.63765200 0.73449000 1.0
Se Se19 1 0.49877700 0.13533300 0.23285300 1.0
Se Se20 1 0.23577700 0.36287900 0.99905300 1.0
Se Se21 1 0.72991650 0.36522350 0.49832700 1.0
Se Se22 1 0.76422300 0.36287900 0.00094700 1.0
Se Se23 1 0.27008350 0.36522350 0.50167300 1.0
Se Se24 1 0.99436600 0.13765200 0.26551000 1.0
Se Se25 1 0.00122300 0.63533300 0.76714700 1.0
Se Se26 1 0.00563400 0.13765200 0.73449000 1.0
Se Se27 1 0.99877700 0.63533300 0.23285300 1.0
|
[
[
6.736148771402829,
0.0794524742953941,
4.165910980677358
],
[
2.609138448209015,
3.2188931894510024,
0.0269016656773581
],
[
5.879804477650054,
3.225142853044766,
6.284435606182809
],
[
3.476012244420088,
0.06519295704506739,
2.047386355171907
],
[
2.5263756922610825,
3.2818512984388066,
4.165910980677358
],
[
6.835559407369189,
0.0038302263164307977,
0.0269016656773581
],
[
2.513386184136811,
0.8379163946144358,
8.284395423977926
],
[
5.029924071368035,
4.188243701226678,
4.16659324755331
],
[
4.878197352188107,
3.9466230046285635,
0.04742653737678902
],
[
2.321023385099306,
0.6272077999057247,
4.165228713801407
],
[
5.675920997163747,
0.9446089638142913,
2.225101520097511
],
[
1.3285020762585094,
4.1803525120687315,
6.377293022151721
],
[
5.619412745210413,
0.8703249876808279,
6.106720441257205
],
[
1.3407685995348544,
4.196477698936183,
1.954528939202995
]
] |
[
[
6.840594502783404,
0,
0.0269016656773581
],
[
-1.825662664539436,
6.592472145319789,
0.026901665677358102
],
[
0,
0,
8.27801863
]
] |
[
13,
13,
13,
13,
49,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.994822
| 0.6835
| 0
| 5
| 5
|
[
"Ag",
"Al",
"In",
"Se"
] |
mp-1228581
|
mp-1228581
|
Ba4Na2W2O11
|
# generated using pymatgen
data_Ba4Na2W2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00673757
_cell_length_b 6.00673757
_cell_length_c 8.70984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.13507371
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Na2W2O11
_chemical_formula_sum 'Ba4 Na2 W2 O11'
_cell_volume 314.19738371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02152500 0.47560100 0.27896000 1
Ba Ba1 1 0.02152500 0.47560100 0.72104000 1
Ba Ba2 1 0.52439900 0.97847500 0.27896000 1
Ba Ba3 1 0.52439900 0.97847500 0.72104000 1
Na Na4 1 0.51610200 0.48389800 0.50000000 1
Na Na5 1 0.97850600 0.02149400 0.00000000 1
W W6 1 0.50114800 0.49885200 0.00000000 1
W W7 1 0.02019100 0.97980900 0.50000000 1
O O8 1 0.24603100 0.75396800 0.50000000 1
O O9 1 0.78942200 0.21057800 0.50000000 1
O O10 1 0.78160200 0.75570500 0.50000000 1
O O11 1 0.24429500 0.21839800 0.50000000 1
O O12 1 0.02327600 0.97672400 0.27141700 1
O O13 1 0.02327600 0.97672400 0.72858300 1
O O14 1 0.49271200 0.50728800 0.77743900 1
O O15 1 0.49271200 0.50728800 0.22256100 1
O O16 1 0.71675900 0.28324100 0.00000000 1
O O17 1 0.59730000 0.80144300 0.00000000 1
O O18 1 0.19855700 0.40270000 0.00000000 1
|
# generated using pymatgen
data_Ba4Na2W2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41025000
_cell_length_b 8.57853600
_cell_length_c 8.70984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Na2W2O11
_chemical_formula_sum 'Ba8 Na4 W4 O22'
_cell_volume 628.39476730
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24856300 0.77296200 0.72104000 1.0
Ba Ba1 1 0.24856300 0.77296200 0.27896000 1.0
Ba Ba2 1 0.75143700 0.77296200 0.72104000 1.0
Ba Ba3 1 0.75143700 0.77296200 0.27896000 1.0
Ba Ba4 1 0.74856300 0.27296200 0.72104000 1.0
Ba Ba5 1 0.74856300 0.27296200 0.27896000 1.0
Ba Ba6 1 0.25143700 0.27296200 0.72104000 1.0
Ba Ba7 1 0.25143700 0.27296200 0.27896000 1.0
Na Na8 1 0.50000000 0.01610200 0.50000000 1.0
Na Na9 1 0.50000000 0.47850600 0.00000000 1.0
Na Na10 1 0.00000000 0.51610200 0.50000000 1.0
Na Na11 1 0.00000000 0.97850600 0.00000000 1.0
W W12 1 0.50000000 0.00114800 0.00000000 1.0
W W13 1 0.50000000 0.52019100 0.50000000 1.0
W W14 1 0.00000000 0.50114800 0.00000000 1.0
W W15 1 0.00000000 0.02019100 0.50000000 1.0
O O16 1 0.50000000 0.74603150 0.50000000 1.0
O O17 1 0.50000000 0.28942200 0.50000000 1.0
O O18 1 0.76865350 0.01294850 0.50000000 1.0
O O19 1 0.23134650 0.01294850 0.50000000 1.0
O O20 1 0.50000000 0.52327600 0.72858300 1.0
O O21 1 0.50000000 0.52327600 0.27141700 1.0
O O22 1 0.50000000 0.99271200 0.22256100 1.0
O O23 1 0.50000000 0.99271200 0.77743900 1.0
O O24 1 0.50000000 0.21675900 0.00000000 1.0
O O25 1 0.69937150 0.89792850 0.00000000 1.0
O O26 1 0.30062850 0.89792850 0.00000000 1.0
O O27 1 0.00000000 0.24603150 0.50000000 1.0
O O28 1 0.00000000 0.78942200 0.50000000 1.0
O O29 1 0.26865350 0.51294850 0.50000000 1.0
O O30 1 0.73134650 0.51294850 0.50000000 1.0
O O31 1 0.00000000 0.02327600 0.72858300 1.0
O O32 1 0.00000000 0.02327600 0.27141700 1.0
O O33 1 0.00000000 0.49271200 0.22256100 1.0
O O34 1 0.00000000 0.49271200 0.77743900 1.0
O O35 1 0.00000000 0.71675900 0.00000000 1.0
O O36 1 0.19937150 0.39792850 0.00000000 1.0
O O37 1 0.80062850 0.39792850 0.00000000 1.0
|
[
[
2.8542491280949727,
0.12926965502491888,
6.280147359840001
],
[
2.8542491280949727,
0.12926965502491888,
2.4296986401600003
],
[
5.81504413176227,
3.149309074351333,
6.280147359840001
],
[
5.81504413176227,
3.149309074351333,
2.4296986401600016
],
[
2.8452371474037452,
3.0994809522727373,
4.354923
],
[
0.012676061784625662,
5.876475403475646,
8.709846
],
[
2.9368412824768595,
3.0096738246888757,
8.709846
],
[
5.8830529978947945,
0.12125823947076132,
4.354923
],
[
4.49961260136773,
1.4775536583245445,
4.354923
],
[
1.1709531967428128,
4.740920307042114,
4.354923
],
[
4.446318532474355,
4.693956836552225,
4.354923000000001
],
[
1.2827907282222695,
1.4671280080981446,
4.354923
],
[
5.864155127311636,
0.13978538863461148,
6.345845728218
],
[
5.864155127311636,
0.13978538863461148,
2.3640002717820017
],
[
2.9885179230731405,
2.9590109299251024,
1.9384720356060006
],
[
2.9885179230731405,
2.9590109299251024,
6.771373964394001
],
[
1.6160669634151215,
4.3045383816959735,
8.709846
],
[
4.742984851947192,
3.587120322712384,
8.709846
],
[
2.3952868557348026,
1.192445755762268,
8.709846
]
] |
[
[
6.00673757,
0,
3.6780659692093254e-16
],
[
-0.11899033377920455,
6.005558886175093,
3.6780659692093254e-16
],
[
0,
0,
8.709846
]
] |
[
56,
56,
56,
56,
11,
11,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.716014
| 3.6534
| 0
| 38
| 38
|
[
"Ba",
"Na",
"O",
"W"
] |
mp-755275
|
mp-755275
|
LiFeNiO4
|
# generated using pymatgen
data_LiFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94280347
_cell_length_b 5.94280347
_cell_length_c 5.94280347
_cell_angle_alpha 123.09092136
_cell_angle_beta 122.20304436
_cell_angle_gamma 85.47520821
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeNiO4
_chemical_formula_sum 'Li2 Fe2 Ni2 O8'
_cell_volume 141.97618011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11823600 0.86823600 0.25000000 1
Li Li1 1 0.88176400 0.13176400 0.75000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.25525900 0.27807000 0.52281100 1
O O7 1 0.26548300 0.73631900 0.52916400 1
O O8 1 0.70715500 0.73631900 0.97083600 1
O O9 1 0.25525900 0.73244800 0.97718900 1
O O10 1 0.74474100 0.26755200 0.02281100 1
O O11 1 0.73451700 0.26368100 0.47083600 1
O O12 1 0.29284500 0.26368100 0.02916400 1
O O13 1 0.74474100 0.72193000 0.47718900 1
|
# generated using pymatgen
data_LiFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66303200
_cell_length_b 5.74382800
_cell_length_c 8.72961401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeNiO4
_chemical_formula_sum 'Li4 Fe4 Ni4 O16'
_cell_volume 283.95236088
_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 0.25000000 0.13176400 1.0
Li Li1 1 0.50000000 0.25000000 0.36823600 1.0
Li Li2 1 0.50000000 0.75000000 0.63176400 1.0
Li Li3 1 0.00000000 0.75000000 0.86823600 1.0
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.25000000 0.75000000 1.0
O O12 1 0.22718900 0.75000000 0.49474100 1.0
O O13 1 0.00000000 0.52916400 0.26368100 1.0
O O14 1 0.00000000 0.97083600 0.26368100 1.0
O O15 1 0.77281100 0.75000000 0.49474100 1.0
O O16 1 0.72718900 0.75000000 0.00525900 1.0
O O17 1 0.50000000 0.97083600 0.23631900 1.0
O O18 1 0.50000000 0.52916400 0.23631900 1.0
O O19 1 0.27281100 0.75000000 0.00525900 1.0
O O20 1 0.72718900 0.25000000 0.99474100 1.0
O O21 1 0.50000000 0.02916400 0.76368100 1.0
O O22 1 0.50000000 0.47083600 0.76368100 1.0
O O23 1 0.27281100 0.25000000 0.99474100 1.0
O O24 1 0.22718900 0.25000000 0.50525900 1.0
O O25 1 0.00000000 0.47083600 0.73631900 1.0
O O26 1 0.00000000 0.02916400 0.73631900 1.0
O O27 1 0.77281100 0.25000000 0.50525900 1.0
|
[
[
-0.6703634490824254,
4.230990446493135,
-1.2369954371609617
],
[
4.145012509099801,
0.5673347816780481,
1.7058258942138054
],
[
0.985193124790984,
4.7983252281711835,
-4.124865153090346
],
[
1.7373245300086875,
2.3991626140855917,
-2.7369865064735786
],
[
-0.7521314052177034,
2.3991626140855917,
1.5835230883832319
],
[
1.7373245300086875,
2.3991626140855917,
0.2344152285264216
],
[
0.21183163905690755,
3.573509528753435,
3.0911637885416847
],
[
0.2079378541802757,
3.5244514516206125,
0.383699584602316
],
[
0.8723286181909035,
1.4051655514437904,
1.6096738598193594
],
[
2.474139656929502,
3.573509528753435,
1.8651539262496493
],
[
1.0005094030878736,
1.2248156994177481,
-1.3963234691968056
],
[
3.2667112058370984,
1.2738737765505703,
0.08513087245052807
],
[
2.602320441826471,
3.393159676727393,
-1.140843402766515
],
[
3.262817420960468,
1.2248156994177477,
-2.62233333148884
]
] |
[
[
4.978911870452782,
0,
-2.69821571971362
],
[
-1.504262810435407,
4.7983252281711835,
-2.7757572932335366
],
[
0,
0,
5.94280347
]
] |
[
3,
3,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.436423
| 0
| 0.041882
| 74
| 74
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-1215423
|
mp-1215423
|
Zr2P3S
|
# generated using pymatgen
data_Zr2P3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60305300
_cell_length_b 3.60305300
_cell_length_c 7.88262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2P3S
_chemical_formula_sum 'Zr2 P3 S1'
_cell_volume 102.33215320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26572800 1
Zr Zr1 1 0.00000000 0.00000000 0.73491700 1
P P2 1 0.50000000 0.00000000 0.99953500 1
P P3 1 0.00000000 0.50000000 0.99953500 1
P P4 1 0.00000000 0.00000000 0.37960300 1
S S5 1 0.50000000 0.50000000 0.62068200 1
|
# generated using pymatgen
data_Zr2P3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60305300
_cell_length_b 3.60305300
_cell_length_c 7.88262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2P3S
_chemical_formula_sum 'Zr2 P3 S1'
_cell_volume 102.33215320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26572800 1.0
Zr Zr1 1 0.00000000 0.00000000 0.73491700 1.0
P P2 1 0.50000000 0.00000000 0.99953500 1.0
P P3 1 0.00000000 0.50000000 0.99953500 1.0
P P4 1 0.00000000 0.00000000 0.37960300 1.0
S S5 1 0.50000000 0.50000000 0.62068200 1.0
|
[
[
1.8015265,
1.8015265,
2.0946339102720004
],
[
0,
0,
5.793074382208
],
[
1.8015265,
0,
7.87895857984
],
[
-1.1031168309020671e-16,
1.8015265,
7.87895857984
],
[
0,
0,
2.992267718272
],
[
1.8015265,
1.8015265,
4.892602829568
]
] |
[
[
3.603053,
0,
2.2062336618041343e-16
],
[
-2.2062336618041343e-16,
3.603053,
2.2062336618041343e-16
],
[
0,
0,
7.882624
]
] |
[
40,
40,
15,
15,
15,
16
] |
[
1,
1,
1
] | -1.163511
| 0
| 0.019189
| 99
| 99
|
[
"P",
"S",
"Zr"
] |
mp-1220792
|
mp-1220792
|
NaHoTi2O6
|
# generated using pymatgen
data_NaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31843100
_cell_length_b 5.54303400
_cell_length_c 7.62179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoTi2O6
_chemical_formula_sum 'Na2 Ho2 Ti4 O12'
_cell_volume 224.69234577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49511400 0.71557700 0.50000000 1
Na Na1 1 0.99511400 0.28442300 0.00000000 1
Ho Ho2 1 0.01790600 0.17713600 0.50000000 1
Ho Ho3 1 0.51790600 0.82286400 0.00000000 1
Ti Ti4 1 0.51342300 0.26624900 0.75288300 1
Ti Ti5 1 0.01342300 0.73375100 0.25288300 1
Ti Ti6 1 0.51342300 0.26624900 0.24711700 1
Ti Ti7 1 0.01342300 0.73375100 0.74711700 1
O O8 1 0.18925400 0.44289000 0.69636600 1
O O9 1 0.27758000 0.96356400 0.29095500 1
O O10 1 0.77758000 0.03643600 0.20904500 1
O O11 1 0.68925400 0.55711000 0.80363400 1
O O12 1 0.77758000 0.03643600 0.79095500 1
O O13 1 0.68925400 0.55711000 0.19636600 1
O O14 1 0.18925400 0.44289000 0.30363400 1
O O15 1 0.27758000 0.96356400 0.70904500 1
O O16 1 0.92149300 0.77395700 0.50000000 1
O O17 1 0.60497300 0.27701800 0.50000000 1
O O18 1 0.10497300 0.72298200 0.00000000 1
O O19 1 0.42149300 0.22604300 0.00000000 1
|
# generated using pymatgen
data_NaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31843100
_cell_length_b 5.54303400
_cell_length_c 7.62179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoTi2O6
_chemical_formula_sum 'Na2 Ho2 Ti4 O12'
_cell_volume 224.69234577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49511400 0.71557700 0.50000000 1.0
Na Na1 1 0.99511400 0.28442300 0.00000000 1.0
Ho Ho2 1 0.01790600 0.17713600 0.50000000 1.0
Ho Ho3 1 0.51790600 0.82286400 0.00000000 1.0
Ti Ti4 1 0.51342300 0.26624900 0.24711700 1.0
Ti Ti5 1 0.01342300 0.73375100 0.74711700 1.0
Ti Ti6 1 0.51342300 0.26624900 0.75288300 1.0
Ti Ti7 1 0.01342300 0.73375100 0.25288300 1.0
O O8 1 0.18925400 0.44289000 0.30363400 1.0
O O9 1 0.27758000 0.96356400 0.70904500 1.0
O O10 1 0.77758000 0.03643600 0.79095500 1.0
O O11 1 0.68925400 0.55711000 0.19636600 1.0
O O12 1 0.77758000 0.03643600 0.20904500 1.0
O O13 1 0.68925400 0.55711000 0.80363400 1.0
O O14 1 0.18925400 0.44289000 0.69636600 1.0
O O15 1 0.27758000 0.96356400 0.29095500 1.0
O O16 1 0.92149300 0.77395700 0.50000000 1.0
O O17 1 0.60497300 0.27701800 0.50000000 1.0
O O18 1 0.10497300 0.72298200 0.00000000 1.0
O O19 1 0.42149300 0.22604300 0.00000000 1.0
|
[
[
2.6332296461339997,
3.9664676406179997,
3.8108970000000006
],
[
5.292445146134001,
1.5765663593819998,
4.2060564767682563e-16
],
[
0.09523182548599994,
0.9818708706239998,
3.810897
],
[
2.754447325486,
4.561163129376,
4.479519463677831e-16
],
[
2.730604799313,
1.475827259466,
5.738319132102
],
[
0.07138929931299975,
4.067206740534,
1.9274221321020006
],
[
2.730604799313,
1.475827259466,
1.8834748678980004
],
[
0.07138929931299975,
4.067206740534,
5.694371867898001
],
[
1.006534340474,
2.45495432826,
5.307558200604001
],
[
1.4762900769799998,
5.341068013176,
2.2175990732700006
],
[
4.135505576980001,
0.201965986824,
1.5932979267300005
],
[
3.6657498404740005,
3.0880796717399996,
6.125132799396001
],
[
4.135505576980001,
0.201965986824,
6.02849607327
],
[
3.6657498404740005,
3.0880796717399996,
1.4966612006040005
],
[
1.006534340474,
2.45495432826,
2.3142357993960005
],
[
1.4762900769799998,
5.341068013176,
5.404194926730001
],
[
4.900896937483,
4.290069965538,
3.8108970000000006
],
[
3.2175071573630003,
1.535520192612,
3.8108970000000006
],
[
0.5582916573629998,
4.0075138073879994,
2.795749523968403e-16
],
[
2.2416814374830003,
1.2529640344619999,
2.139853195686118e-16
]
] |
[
[
5.318431,
0,
3.256599750318029e-16
],
[
-3.394129422832475e-16,
5.543034,
3.394129422832475e-16
],
[
0,
0,
7.621794
]
] |
[
11,
11,
67,
67,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.444754
| 2.3878
| 0.011005
| 31
| 31
|
[
"Ho",
"Na",
"O",
"Ti"
] |
mp-1226863
|
mp-1226863
|
CaBHO3
|
# generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBHO3
_chemical_formula_sum 'Ca2 B2 H2 O6'
_cell_volume 134.31382417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74830100 0.73929700 0.64206500 1
Ca Ca1 1 0.25169900 0.23929700 0.35793500 1
B B2 1 0.22589900 0.24396300 0.77224700 1
B B3 1 0.77410100 0.74396300 0.22775300 1
H H4 1 0.04223800 0.42081200 0.99766600 1
H H5 1 0.95776200 0.92081200 0.00233400 1
O O6 1 0.12897200 0.25348100 0.97166900 1
O O7 1 0.87102800 0.75348100 0.02833100 1
O O8 1 0.26149800 0.02071100 0.68641100 1
O O9 1 0.73850200 0.52071100 0.31358900 1
O O10 1 0.74528300 0.95873700 0.33000300 1
O O11 1 0.25471700 0.45873700 0.66999700 1
|
# generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBHO3
_chemical_formula_sum 'Ca2 B2 H2 O6'
_cell_volume 134.31382405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25169900 0.26070300 0.35793500 1.0
Ca Ca1 1 0.74830100 0.76070300 0.64206500 1.0
B B2 1 0.77410100 0.75603700 0.22775300 1.0
B B3 1 0.22589900 0.25603700 0.77224700 1.0
H H4 1 0.95776200 0.57918800 0.00233400 1.0
H H5 1 0.04223800 0.07918800 0.99766600 1.0
O O6 1 0.87102800 0.74651900 0.02833100 1.0
O O7 1 0.12897200 0.24651900 0.97166900 1.0
O O8 1 0.73850200 0.97928900 0.31358900 1.0
O O9 1 0.26149800 0.47928900 0.68641100 1.0
O O10 1 0.25471700 0.04126300 0.66999700 1.0
O O11 1 0.74528300 0.54126300 0.33000300 1.0
|
[
[
2.6779909727297415,
4.035171002343,
4.306754391637076
],
[
0.9007707457895997,
1.306111502343,
2.4248260438303575
],
[
0.8084386934518006,
1.331579085597,
5.277424532266178
],
[
2.770323025067541,
4.060638585597,
1.454155903201256
],
[
0.15115973746681982,
2.296841972628,
6.853988516796994
],
[
3.4276019810525216,
5.025901472628,
-0.12240808132955956
],
[
0.46156005636087644,
1.383529462239,
6.662690882515635
],
[
3.117201662158465,
4.112588962238999,
0.06888955295179797
],
[
0.9358390318693709,
0.113043102609,
4.682057579480233
],
[
2.642922686649971,
2.842102602609,
2.0495228559872007
],
[
2.66719026986325,
5.2329006357029995,
2.1614075931592756
],
[
0.9115714486560912,
2.503841135703,
4.570172842308158
]
] |
[
[
3.578761718519342,
0,
-0.1445630545325664
],
[
-3.342133981357676e-16,
5.458119,
3.342133981357676e-16
],
[
0,
0,
6.87614349
]
] |
[
20,
20,
5,
5,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.74684
| 4.4927
| 0.01236
| 4
| 4
|
[
"B",
"Ca",
"H",
"O"
] |
mp-1096925
|
mp-1096925
|
CsBaI3
|
# generated using pymatgen
data_CsBaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26961100
_cell_length_b 10.77526900
_cell_length_c 18.81991800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBaI3
_chemical_formula_sum 'Cs4 Ba4 I12'
_cell_volume 1068.62272319
_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 0.58033800 0.17623500 1
Cs Cs1 1 0.25000000 0.41966200 0.82376500 1
Cs Cs2 1 0.75000000 0.08033800 0.32376500 1
Cs Cs3 1 0.25000000 0.91966200 0.67623500 1
Ba Ba4 1 0.25000000 0.67112100 0.43820600 1
Ba Ba5 1 0.75000000 0.32887900 0.56179400 1
Ba Ba6 1 0.25000000 0.17112100 0.06179400 1
Ba Ba7 1 0.75000000 0.82887900 0.93820600 1
I I8 1 0.75000000 0.84103300 0.50834300 1
I I9 1 0.25000000 0.15896700 0.49165700 1
I I10 1 0.75000000 0.34103300 0.99165700 1
I I11 1 0.25000000 0.65896700 0.00834300 1
I I12 1 0.25000000 0.52992300 0.60639200 1
I I13 1 0.75000000 0.47007700 0.39360800 1
I I14 1 0.25000000 0.02992300 0.89360800 1
I I15 1 0.75000000 0.97007700 0.10639200 1
I I16 1 0.25000000 0.80732400 0.27717300 1
I I17 1 0.75000000 0.19267600 0.72282700 1
I I18 1 0.25000000 0.30732400 0.22282700 1
I I19 1 0.75000000 0.69267600 0.77717300 1
|
# generated using pymatgen
data_CsBaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26961100
_cell_length_b 10.77526900
_cell_length_c 18.81991800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBaI3
_chemical_formula_sum 'Cs4 Ba4 I12'
_cell_volume 1068.62272319
_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 0.08033800 0.67623500 1.0
Cs Cs1 1 0.25000000 0.91966200 0.32376500 1.0
Cs Cs2 1 0.75000000 0.58033800 0.82376500 1.0
Cs Cs3 1 0.25000000 0.41966200 0.17623500 1.0
Ba Ba4 1 0.25000000 0.17112100 0.93820600 1.0
Ba Ba5 1 0.75000000 0.82887900 0.06179400 1.0
Ba Ba6 1 0.25000000 0.67112100 0.56179400 1.0
Ba Ba7 1 0.75000000 0.32887900 0.43820600 1.0
I I8 1 0.75000000 0.34103300 0.00834300 1.0
I I9 1 0.25000000 0.65896700 0.99165700 1.0
I I10 1 0.75000000 0.84103300 0.49165700 1.0
I I11 1 0.25000000 0.15896700 0.50834300 1.0
I I12 1 0.25000000 0.02992300 0.10639200 1.0
I I13 1 0.75000000 0.97007700 0.89360800 1.0
I I14 1 0.25000000 0.52992300 0.39360800 1.0
I I15 1 0.75000000 0.47007700 0.60639200 1.0
I I16 1 0.25000000 0.30732400 0.77717300 1.0
I I17 1 0.75000000 0.69267600 0.22282700 1.0
I I18 1 0.25000000 0.80732400 0.72282700 1.0
I I19 1 0.75000000 0.19267600 0.27717300 1.0
|
[
[
3.9522082499999995,
6.253298060922,
3.316728248730001
],
[
1.3174027499999998,
4.521970939078,
15.503189751270002
],
[
3.95220825,
0.865663560922,
6.093230751270001
],
[
1.3174027499999994,
9.909605439078,
12.726687248730002
],
[
1.3174027499999996,
7.2315093065489995,
8.247000987108
],
[
3.95220825,
3.543759693451,
10.572917012892
],
[
1.3174027499999998,
1.8438748065489998,
1.1629580128920003
],
[
3.9522082499999995,
8.931394193451,
17.656959987108003
],
[
3.9522082499999995,
9.062356812877,
9.566973575874002
],
[
1.31740275,
1.712912187123,
9.252944424126001
],
[
3.9522082499999995,
3.6747223128769995,
18.662903424126004
],
[
1.3174027499999996,
7.100546687123,
0.15701457587400053
],
[
1.3174027499999996,
5.710062874287,
11.412247715856003
],
[
3.9522082499999995,
5.065206125713,
7.407670284144001
],
[
1.31740275,
0.322428374287,
16.817629284144
],
[
3.9522082499999995,
10.452840625713,
2.002288715856001
],
[
1.3174027499999996,
8.699133270156,
5.216373131814001
],
[
3.95220825,
2.0761357298439997,
13.603544868186
],
[
1.3174027499999998,
3.3114987701559997,
4.193585868186
],
[
3.9522082499999995,
7.463770229843999,
14.626332131814001
]
] |
[
[
5.269611,
0,
3.2267061219508417e-16
],
[
-6.59794934540085e-16,
10.775269,
6.59794934540085e-16
],
[
0,
0,
18.819918
]
] |
[
55,
55,
55,
55,
56,
56,
56,
56,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.924985
| 3.6259
| 0
| 62
| 62
|
[
"Ba",
"Cs",
"I"
] |
mp-864806
|
mp-864806
|
NaAcHg2
|
# generated using pymatgen
data_NaAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51685630
_cell_length_b 5.51685630
_cell_length_c 5.51685630
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000848
_cell_angle_gamma 59.99999152
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAcHg2
_chemical_formula_sum 'Na1 Ac1 Hg2'
_cell_volume 118.72987690
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80201300
_cell_length_b 7.80201300
_cell_length_c 7.80201300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAcHg2
_chemical_formula_sum 'Na4 Ac4 Hg8'
_cell_volume 474.91950779
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1851589461866725,
2.252247345664487,
5.516855239314056
],
[
4.777738419280008,
3.3783710184967304,
8.275282858971083
],
[
1.5925794730933363,
1.1261236728322435,
2.758427619657028
]
] |
[
[
4.7777379089573015,
0,
2.7584277964380366
],
[
1.5925799834160435,
4.504494691328974,
2.758427089314003
],
[
0,
0,
5.516855592876072
]
] |
[
11,
89,
80,
80
] |
[
1,
1,
1
] | -0.360043
| 0
| 0
| 225
| 225
|
[
"Na",
"Ac",
"Hg"
] |
mp-567975
|
mp-567975
|
AlPNCl5
|
# generated using pymatgen
data_AlPNCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40830400
_cell_length_b 8.70003742
_cell_length_c 8.80284236
_cell_angle_alpha 64.19086619
_cell_angle_beta 76.73452567
_cell_angle_gamma 67.88175397
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPNCl5
_chemical_formula_sum 'Al2 P2 N2 Cl10'
_cell_volume 471.71892497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.91799800 0.56617300 0.62645600 1
Al Al1 1 0.08200200 0.43382700 0.37354400 1
P P2 1 0.28516400 0.21449500 0.72188100 1
P P3 1 0.71483600 0.78550500 0.27811900 1
N N4 1 0.13160000 0.37006800 0.59953400 1
N N5 1 0.86840000 0.62993200 0.40046600 1
Cl Cl6 1 0.56194900 0.18464400 0.62465100 1
Cl Cl7 1 0.73047000 0.75301200 0.06429200 1
Cl Cl8 1 0.99596800 0.24073700 0.34509500 1
Cl Cl9 1 0.73848200 0.03071800 0.20323900 1
Cl Cl10 1 0.00403200 0.75926300 0.65490500 1
Cl Cl11 1 0.26151800 0.96928200 0.79676100 1
Cl Cl12 1 0.26953000 0.24698800 0.93570800 1
Cl Cl13 1 0.43805100 0.81535600 0.37534900 1
Cl Cl14 1 0.30691400 0.50932600 0.18820300 1
Cl Cl15 1 0.69308600 0.49067400 0.81179700 1
|
# generated using pymatgen
data_AlPNCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40830400
_cell_length_b 8.70003742
_cell_length_c 8.80284236
_cell_angle_alpha 64.19086619
_cell_angle_beta 76.73452567
_cell_angle_gamma 67.88175397
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPNCl5
_chemical_formula_sum 'Al2 P2 N2 Cl10'
_cell_volume 471.71892523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.91799800 0.56617300 0.62645600 1.0
Al Al1 1 0.08200200 0.43382700 0.37354400 1.0
P P2 1 0.28516400 0.21449500 0.72188100 1.0
P P3 1 0.71483600 0.78550500 0.27811900 1.0
N N4 1 0.13160000 0.37006800 0.59953400 1.0
N N5 1 0.86840000 0.62993200 0.40046600 1.0
Cl Cl6 1 0.56194900 0.18464400 0.62465100 1.0
Cl Cl7 1 0.73047000 0.75301200 0.06429200 1.0
Cl Cl8 1 0.99596800 0.24073700 0.34509500 1.0
Cl Cl9 1 0.73848200 0.03071800 0.20323900 1.0
Cl Cl10 1 0.00403200 0.75926300 0.65490500 1.0
Cl Cl11 1 0.26151800 0.96928200 0.79676100 1.0
Cl Cl12 1 0.26953000 0.24698800 0.93570800 1.0
Cl Cl13 1 0.43805100 0.81535600 0.37534900 1.0
Cl Cl14 1 0.30691400 0.50932600 0.18820300 1.0
Cl Cl15 1 0.69308600 0.49067400 0.81179700 1.0
|
[
[
8.019236052073806,
4.207617792876238,
9.21966532172277
],
[
1.6639454850803213,
3.224064383554355,
5.070886176022135
],
[
2.586562077842689,
1.59405866843348,
7.651823429535136
],
[
7.096619459311439,
5.8376235079971135,
6.63872806820977
],
[
1.8639309666328205,
2.750227759667317,
6.9030490548028025
],
[
7.819250570521308,
4.681454416763277,
7.387502442942103
],
[
4.508548351130408,
1.3722155237848506,
7.153370321498654
],
[
7.129009860619454,
5.596145859038354,
4.659943269505725
],
[
7.776791834082115,
1.7890808721073717,
5.642754122630121
],
[
5.400872728033266,
0.22828641309559494,
3.160804180010108
],
[
1.9063897030720134,
5.642601304323222,
8.647797375114784
],
[
4.282308809120861,
7.203395763334998,
11.129747317734799
],
[
2.554171676534674,
1.8355363173922394,
9.630608228239181
],
[
5.174633186023721,
6.059466652645742,
7.1371811762462505
],
[
3.472377958128765,
3.785148956192688,
4.107667311444584
],
[
6.210803579025363,
3.646533220237905,
10.18288418630032
]
] |
[
[
7.2106306022557884,
0,
1.6999336675965713
],
[
2.4725509348983397,
7.431682176430593,
3.7877754701483344
],
[
0,
0,
8.80284236
]
] |
[
13,
13,
15,
15,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.455338
| 3.8552
| 0.012067
| 2
| 2
|
[
"Al",
"Cl",
"N",
"P"
] |
mp-1217506
|
mp-1217506
|
TbTiFe11
|
# generated using pymatgen
data_TbTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68547900
_cell_length_b 6.45081093
_cell_length_c 6.45081093
_cell_angle_alpha 97.93470883
_cell_angle_beta 111.29498558
_cell_angle_gamma 68.70501442
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiFe11
_chemical_formula_sum 'Tb1 Ti1 Fe11'
_cell_volume 169.25650227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00553500 0.99446500 0.00553500 1
Ti Ti1 1 0.63267100 0.36732900 0.63267100 1
Fe Fe2 1 0.73224700 0.76775300 0.23224700 1
Fe Fe3 1 0.27295000 0.22705000 0.77295000 1
Fe Fe4 1 0.49868500 0.78271800 0.78008800 1
Fe Fe5 1 0.49868500 0.21991200 0.21728200 1
Fe Fe6 1 0.50185900 0.99850900 0.50045500 1
Fe Fe7 1 0.00008700 0.99850900 0.50045500 1
Fe Fe8 1 0.50185900 0.49954500 0.00149100 1
Fe Fe9 1 0.00008700 0.49954500 0.00149100 1
Fe Fe10 1 0.35428400 0.64571600 0.35428400 1
Fe Fe11 1 0.00052600 0.35604600 0.35709800 1
Fe Fe12 1 0.00052600 0.64290200 0.64395400 1
|
# generated using pymatgen
data_TbTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68547900
_cell_length_b 8.46977200
_cell_length_c 8.53001200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiFe11
_chemical_formula_sum 'Tb2 Ti2 Fe22'
_cell_volume 338.51300469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50553500 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00553500 1.0
Ti Ti2 1 0.50000000 0.50000000 0.13267100 1.0
Ti Ti3 1 0.00000000 0.00000000 0.63267100 1.0
Fe Fe4 1 0.00000000 0.50000000 0.73224700 1.0
Fe Fe5 1 0.00000000 0.50000000 0.27295000 1.0
Fe Fe6 1 0.50000000 0.78140300 0.99868500 1.0
Fe Fe7 1 0.50000000 0.21859700 0.99868500 1.0
Fe Fe8 1 0.75088600 0.74948200 0.75097300 1.0
Fe Fe9 1 0.24911400 0.74948200 0.75097300 1.0
Fe Fe10 1 0.75088600 0.25051800 0.75097300 1.0
Fe Fe11 1 0.24911400 0.25051800 0.75097300 1.0
Fe Fe12 1 0.50000000 0.50000000 0.85428400 1.0
Fe Fe13 1 0.00000000 0.35657200 0.00052600 1.0
Fe Fe14 1 0.00000000 0.64342800 0.00052600 1.0
Fe Fe15 1 0.50000000 0.00000000 0.23224700 1.0
Fe Fe16 1 0.50000000 0.00000000 0.77295000 1.0
Fe Fe17 1 0.00000000 0.28140300 0.49868500 1.0
Fe Fe18 1 0.00000000 0.71859700 0.49868500 1.0
Fe Fe19 1 0.25088600 0.24948200 0.25097300 1.0
Fe Fe20 1 0.74911400 0.24948200 0.25097300 1.0
Fe Fe21 1 0.25088600 0.75051800 0.25097300 1.0
Fe Fe22 1 0.74911400 0.75051800 0.25097300 1.0
Fe Fe23 1 0.00000000 0.00000000 0.35428400 1.0
Fe Fe24 1 0.50000000 0.85657200 0.50052600 1.0
Fe Fe25 1 0.50000000 0.14342800 0.50052600 1.0
|
[
[
2.1860859161638877,
5.976951510916496,
0.8423402487032068
],
[
0.8074821672945403,
2.2077273926718846,
4.379190813277984
],
[
3.8704997135802777,
4.614362952301661,
2.9717371931300294
],
[
2.68189758768589,
1.3646200123217915,
6.021132716297693
],
[
4.857696723615121,
4.704305865688121,
6.889864610722799
],
[
1.711906305822288,
1.3217190757529609,
2.058863470825601
],
[
2.201104910297567,
6.001256832783174,
4.040645042453128
],
[
4.3761533108884185,
6.001256832783174,
4.888442054718621
],
[
3.2825171356321237,
3.0023743847403184,
1.2662498782050868
],
[
5.457565536222976,
3.0023743847403184,
2.1140468904705805
],
[
1.4194472942151615,
3.88089396994661,
2.8091753491357903
],
[
3.591608204612691,
2.1399141022115153,
3.687242375803772
],
[
2.9699008563659843,
3.8639812163034764,
5.28225103221092
]
] |
[
[
4.365568375504493,
0,
1.7016245820497726
],
[
2.1982532478909635,
6.010218067922446,
0.8111245827632486
],
[
0,
0,
6.4508112927827295
]
] |
[
65,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.070929
| 0
| 0.01121
| 44
| 44
|
[
"Fe",
"Tb",
"Ti"
] |
mp-21220
|
mp-21220
|
CaIn4Rh
|
# generated using pymatgen
data_CaIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28545700
_cell_length_b 7.58678700
_cell_length_c 8.78004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn4Rh
_chemical_formula_sum 'Ca2 In8 Rh2'
_cell_volume 285.46431382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.40038600 0.25000000 1
Ca Ca1 1 0.00000000 0.59961400 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
In In4 1 0.50000000 0.06681600 0.25000000 1
In In5 1 0.50000000 0.93318400 0.75000000 1
In In6 1 0.50000000 0.68591200 0.06418100 1
In In7 1 0.50000000 0.31408800 0.93581900 1
In In8 1 0.50000000 0.68591200 0.43581900 1
In In9 1 0.50000000 0.31408800 0.56418100 1
Rh Rh10 1 0.00000000 0.80616300 0.25000000 1
Rh Rh11 1 0.00000000 0.19383700 0.75000000 1
|
# generated using pymatgen
data_CaIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28545700
_cell_length_b 7.58678700
_cell_length_c 8.78004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn4Rh
_chemical_formula_sum 'Ca2 In8 Rh2'
_cell_volume 285.46431382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.40038600 0.25000000 1.0
Ca Ca1 1 0.00000000 0.59961400 0.75000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
In In4 1 0.50000000 0.06681600 0.25000000 1.0
In In5 1 0.50000000 0.93318400 0.75000000 1.0
In In6 1 0.50000000 0.68591200 0.06418100 1.0
In In7 1 0.50000000 0.31408800 0.93581900 1.0
In In8 1 0.50000000 0.68591200 0.43581900 1.0
In In9 1 0.50000000 0.31408800 0.56418100 1.0
Rh Rh10 1 0.00000000 0.80616300 0.25000000 1.0
Rh Rh11 1 0.00000000 0.19383700 0.75000000 1.0
|
[
[
-1.8600200720147151e-16,
3.037643299782,
2.1950115
],
[
-2.78554713566666e-16,
4.549143700218,
6.585034500000001
],
[
0,
0,
0
],
[
0,
0,
4.390023
],
[
2.1427285,
0.506918760192,
2.1950115
],
[
2.1427284999999996,
7.079868239808,
6.585034500000001
],
[
2.1427284999999996,
5.203868244744,
0.5635121323260005
],
[
2.1427285,
2.382918755256,
8.216533867674
],
[
2.1427284999999996,
5.203868244744,
3.826510867674001
],
[
2.1427285,
2.382918755256,
4.953535132326001
],
[
-3.74508439684604e-16,
6.116186968281,
2.1950115000000006
],
[
-9.004828108353348e-17,
1.470600031719,
6.585034500000001
]
] |
[
[
4.285457,
0,
2.6240855989668094e-16
],
[
-4.645567207681375e-16,
7.586787,
4.645567207681375e-16
],
[
0,
0,
8.780046
]
] |
[
20,
20,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] |
[
1,
1,
1
] | -0.393438
| 0
| 0
| 51
| 51
|
[
"Ca",
"In",
"Rh"
] |
mp-22901
|
mp-22901
|
KI
|
# generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34638200
_cell_length_b 4.34638200
_cell_length_c 4.34638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_chemical_formula_sum 'K1 I1'
_cell_volume 82.10766096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34638200
_cell_length_b 4.34638200
_cell_length_c 4.34638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_chemical_formula_sum 'K1 I1'
_cell_volume 82.10766096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
I I1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.173191,
2.173191,
2.1731910000000005
]
] |
[
[
4.346382,
0,
2.661391402085836e-16
],
[
-2.661391402085836e-16,
4.346382,
2.661391402085836e-16
],
[
0,
0,
4.346382
]
] |
[
19,
53
] |
[
1,
1,
1
] | -1.610868
| 3.9111
| 0.069594
| 221
| 221
|
[
"K",
"I"
] |
mp-1227071
|
mp-1227071
|
CaMn3O4
|
# generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27464400
_cell_length_b 3.27464400
_cell_length_c 9.10209700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn3O4
_chemical_formula_sum 'Ca1 Mn3 O4'
_cell_volume 97.60445602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.74226300 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.25773700 1
O O4 1 0.00000000 0.00000000 0.25982300 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.74017700 1
O O7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27464400
_cell_length_b 3.27464400
_cell_length_c 9.10209700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn3O4
_chemical_formula_sum 'Ca1 Mn3 O4'
_cell_volume 97.60445602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.74226300 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.25773700 1.0
O O4 1 0.00000000 0.00000000 0.25982300 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.74017700 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.637322,
1.637322,
6.756149825511001
],
[
0,
0,
4.5510485
],
[
1.637322,
1.637322,
2.3459471744890004
],
[
0,
0,
2.3649341488310003
],
[
1.637322,
1.637322,
2.0051411464735425e-16
],
[
0,
0,
6.737162851169
],
[
1.637322,
1.637322,
4.5510485
]
] |
[
[
3.274644,
0,
2.0051411464735425e-16
],
[
-2.0051411464735425e-16,
3.274644,
2.0051411464735425e-16
],
[
0,
0,
9.102097
]
] |
[
20,
25,
25,
25,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.270308
| 0.5938
| 0.040597
| 123
| 123
|
[
"Ca",
"Mn",
"O"
] |
mp-23513
|
mp-23513
|
K2PtCl6
|
# generated using pymatgen
data_K2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06487638
_cell_length_b 7.06487638
_cell_length_c 7.06487638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtCl6
_chemical_formula_sum 'K2 Pt1 Cl6'
_cell_volume 249.34387484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76492100 0.76492100 0.23507900 1
Cl Cl4 1 0.76492100 0.23507900 0.76492100 1
Cl Cl5 1 0.23507900 0.76492100 0.23507900 1
Cl Cl6 1 0.23507900 0.23507900 0.76492100 1
Cl Cl7 1 0.23507900 0.76492100 0.76492100 1
Cl Cl8 1 0.76492100 0.23507900 0.23507900 1
|
# generated using pymatgen
data_K2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99124399
_cell_length_b 9.99124399
_cell_length_c 9.99124399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtCl6
_chemical_formula_sum 'K8 Pt4 Cl24'
_cell_volume 997.37549728
_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
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76492100 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26492100 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73507900 1.0
Cl Cl15 1 0.73507900 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76492100 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23507900 0.00000000 1.0
Cl Cl18 1 0.76492100 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76492100 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23507900 1.0
Cl Cl21 1 0.73507900 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26492100 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73507900 0.50000000 1.0
Cl Cl24 1 0.26492100 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76492100 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23507900 1.0
Cl Cl27 1 0.23507900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76492100 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23507900 0.50000000 1.0
Cl Cl30 1 0.26492100 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26492100 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73507900 1.0
Cl Cl33 1 0.23507900 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26492100 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73507900 0.00000000 1.0
|
[
[
2.0394541398922144,
1.4421118522367624,
3.532438190000003
],
[
6.118362419676643,
4.326335556710287,
10.597314570000002
],
[
0,
0,
0
],
[
6.240085200561969,
4.412406560499185,
7.06487638
],
[
5.1594967401732,
1.356040848447863,
5.193242264534022
],
[
2.9983198193956575,
4.412406560499186,
8.936510495465981
],
[
1.9177313590068876,
1.3560408484478637,
7.06487638
],
[
5.1594967401732,
1.356040848447863,
8.93651049546598
],
[
2.9983198193956575,
4.412406560499186,
5.193242264534023
]
] |
[
[
6.118362419676644,
0,
3.5324381899999993
],
[
2.039454139892213,
5.76844740894705,
3.5324381900000006
],
[
0,
0,
7.064876379999999
]
] |
[
19,
19,
78,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.611612
| 1.9717
| 0
| 225
| 225
|
[
"K",
"Pt",
"Cl"
] |
mp-31153
|
mp-31153
|
CaGePt
|
# generated using pymatgen
data_CaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44555900
_cell_length_b 7.23381000
_cell_length_c 7.50867000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGePt
_chemical_formula_sum 'Ca4 Ge4 Pt4'
_cell_volume 241.46628134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.00689600 0.69619300 1
Ca Ca1 1 0.25000000 0.99310400 0.30380700 1
Ca Ca2 1 0.75000000 0.50689600 0.80380700 1
Ca Ca3 1 0.25000000 0.49310400 0.19619300 1
Ge Ge4 1 0.75000000 0.68019200 0.41674100 1
Ge Ge5 1 0.25000000 0.31980800 0.58325900 1
Ge Ge6 1 0.75000000 0.18019200 0.08325900 1
Ge Ge7 1 0.25000000 0.81980800 0.91674100 1
Pt Pt8 1 0.75000000 0.80204000 0.09241000 1
Pt Pt9 1 0.25000000 0.19796000 0.90759000 1
Pt Pt10 1 0.75000000 0.30204000 0.40759000 1
Pt Pt11 1 0.25000000 0.69796000 0.59241000 1
|
# generated using pymatgen
data_CaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44555900
_cell_length_b 7.23381000
_cell_length_c 7.50867000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGePt
_chemical_formula_sum 'Ca4 Ge4 Pt4'
_cell_volume 241.46628134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.00689600 0.30380700 1.0
Ca Ca1 1 0.25000000 0.99310400 0.69619300 1.0
Ca Ca2 1 0.75000000 0.50689600 0.19619300 1.0
Ca Ca3 1 0.25000000 0.49310400 0.80380700 1.0
Ge Ge4 1 0.75000000 0.68019200 0.58325900 1.0
Ge Ge5 1 0.25000000 0.31980800 0.41674100 1.0
Ge Ge6 1 0.75000000 0.18019200 0.91674100 1.0
Ge Ge7 1 0.25000000 0.81980800 0.08325900 1.0
Pt Pt8 1 0.75000000 0.80204000 0.90759000 1.0
Pt Pt9 1 0.25000000 0.19796000 0.09241000 1.0
Pt Pt10 1 0.75000000 0.30204000 0.59241000 1.0
Pt Pt11 1 0.25000000 0.69796000 0.40759000 1.0
|
[
[
3.3341692500000004,
0.04988435376,
5.22748349331
],
[
1.1113897499999996,
7.18392564624,
2.2811865066900006
],
[
3.33416925,
3.66678935376,
6.035521506690001
],
[
1.1113897499999998,
3.56702064624,
1.4731484933100003
],
[
3.33416925,
4.92037969152,
3.1291706444700003
],
[
1.1113897499999998,
2.31343030848,
4.37949935553
],
[
3.3341692500000004,
1.30347469152,
0.6251643555300003
],
[
1.1113897499999996,
5.93033530848,
6.883505644470001
],
[
3.33416925,
5.8018049724,
0.6938761947000006
],
[
1.11138975,
1.4320050276,
6.814793805300001
],
[
3.3341692500000004,
2.1848999724,
3.0604588053000006
],
[
1.1113897499999998,
5.0489100276,
4.448211194700001
]
] |
[
[
4.445559,
0,
2.722119799885354e-16
],
[
-4.4294311310700577e-16,
7.23381,
4.4294311310700577e-16
],
[
0,
0,
7.50867
]
] |
[
20,
20,
20,
20,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.907005
| 0
| 0
| 62
| 62
|
[
"Ca",
"Ge",
"Pt"
] |
mp-505622
|
mp-505622
|
Mn4N
|
# generated using pymatgen
data_Mn4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75536200
_cell_length_b 3.75536200
_cell_length_c 3.75536200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4N
_chemical_formula_sum 'Mn4 N1'
_cell_volume 52.96090798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
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
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mn4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75536200
_cell_length_b 3.75536200
_cell_length_c 3.75536200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4N
_chemical_formula_sum 'Mn4 N1'
_cell_volume 52.96090798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8776809999999997,
1.877681,
2.299496026469801e-16
],
[
1.877681,
0,
1.8776810000000002
],
[
-1.1497480132349006e-16,
1.877681,
1.8776810000000002
],
[
1.8776809999999997,
1.877681,
1.8776810000000002
]
] |
[
[
3.755362,
0,
2.299496026469801e-16
],
[
-2.299496026469801e-16,
3.755362,
2.299496026469801e-16
],
[
0,
0,
3.755362
]
] |
[
25,
25,
25,
25,
7
] |
[
1,
1,
1
] | -0.246222
| 0
| 0
| 221
| 221
|
[
"Mn",
"N"
] |
mp-10714
|
mp-10714
|
TmRh3C
|
# generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh3C
_chemical_formula_sum 'Tm1 Rh3 C1'
_cell_volume 72.11212201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh3C
_chemical_formula_sum 'Tm1 Rh3 C1'
_cell_volume 72.11212201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2743448032269515e-16,
2.081163,
2.081163
],
[
2.081163,
2.081163,
2.548689606453903e-16
],
[
2.081163,
0,
2.081163
],
[
2.081163,
2.081163,
2.0811630000000005
]
] |
[
[
4.162326,
0,
2.548689606453903e-16
],
[
-2.548689606453903e-16,
4.162326,
2.548689606453903e-16
],
[
0,
0,
4.162326
]
] |
[
69,
45,
45,
45,
6
] |
[
1,
1,
1
] | -0.540408
| 0
| 0
| 221
| 221
|
[
"Tm",
"Rh",
"C"
] |
mp-1178513
|
mp-1178513
|
BaSnO3
|
# generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92323473
_cell_length_b 5.92323473
_cell_length_c 5.92323473
_cell_angle_alpha 120.00541408
_cell_angle_beta 119.85501993
_cell_angle_gamma 90.12095949
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnO3
_chemical_formula_sum 'Ba2 Sn2 O6'
_cell_volume 147.10169951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24998300 0.75000000 0.49998300 1
Ba Ba1 1 0.75001700 0.25000000 0.50001700 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.76546300 0.26546300 0.00000000 1
O O5 1 0.23453700 0.73453700 0.00000000 1
O O6 1 0.72605400 0.75000000 0.97605400 1
O O7 1 0.76546300 0.76546300 0.50000000 1
O O8 1 0.23453700 0.23453700 0.50000000 1
O O9 1 0.27394600 0.25000000 0.02394600 1
|
# generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92275000
_cell_length_b 5.93621000
_cell_length_c 8.36787200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnO3
_chemical_formula_sum 'Ba4 Sn4 O12'
_cell_volume 294.20339941
_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 0.00001700 0.25000000 1.0
Ba Ba1 1 0.50000000 0.99998300 0.75000000 1.0
Ba Ba2 1 0.00000000 0.50001700 0.75000000 1.0
Ba Ba3 1 0.00000000 0.49998300 0.25000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.75000000 0.75000000 0.51546300 1.0
O O9 1 0.25000000 0.25000000 0.48453700 1.0
O O10 1 0.00000000 0.02394600 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.51546300 1.0
O O12 1 0.75000000 0.25000000 0.48453700 1.0
O O13 1 0.00000000 0.97605400 0.25000000 1.0
O O14 1 0.25000000 0.25000000 0.01546300 1.0
O O15 1 0.75000000 0.75000000 0.98453700 1.0
O O16 1 0.50000000 0.52394600 0.25000000 1.0
O O17 1 0.75000000 0.25000000 0.01546300 1.0
O O18 1 0.25000000 0.75000000 0.98453700 1.0
O O19 1 0.50000000 0.47605400 0.75000000 1.0
|
[
[
5.134916723781605,
3.631150816756751,
8.874797019632593
],
[
1.7116778311880112,
1.2104933495200199,
2.958198248788952
],
[
0,
0,
0
],
[
3.4232972774848074,
2.420822083138385,
5.916497634210771
],
[
5.187708597663224,
3.55636678096444,
5.821731469034624
],
[
1.658885957306392,
1.28527738531233,
6.011263799386919
],
[
4.235224439398256,
1.0944730303635297,
4.510045081456177
],
[
2.623012661565653,
3.5563667809644395,
4.341165140292566
],
[
4.223581893403963,
1.28527738531233,
7.491830128128977
],
[
2.6113701155713596,
3.747171135913241,
7.3229501869653655
]
] |
[
[
5.12939187219514,
0,
2.9611326574841152
],
[
1.717202682774476,
4.84164416627677,
2.9486278809148567
],
[
0,
0,
5.92323473002257
]
] |
[
56,
56,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.586823
| 0.6651
| 0.000646
| 74
| 74
|
[
"Ba",
"O",
"Sn"
] |
mp-1224064
|
mp-1224064
|
K(V3S4)2
|
# generated using pymatgen
data_K(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26194700
_cell_length_b 9.20392519
_cell_length_c 9.19626018
_cell_angle_alpha 60.03069834
_cell_angle_beta 90.00351066
_cell_angle_gamma 90.00262913
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(V3S4)2
_chemical_formula_sum 'K1 V6 S8'
_cell_volume 239.18069396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.00000000 1
V V1 1 0.74871000 0.37527900 0.50922300 1
V V2 1 0.74875200 0.11560700 0.37503200 1
V V3 1 0.74867600 0.50928900 0.11550900 1
V V4 1 0.25129000 0.62472100 0.49077700 1
V V5 1 0.25124800 0.88439300 0.62496800 1
V V6 1 0.25132400 0.49071100 0.88449100 1
S S7 1 0.75079400 0.66665800 0.66667600 1
S S8 1 0.24920600 0.33334200 0.33332400 1
S S9 1 0.75327000 0.05048600 0.65305100 1
S S10 1 0.75331200 0.29663600 0.05035700 1
S S11 1 0.75329000 0.65284600 0.29656100 1
S S12 1 0.24673000 0.94951400 0.34694900 1
S S13 1 0.24668800 0.70336400 0.94964300 1
S S14 1 0.24671000 0.34715400 0.70343900 1
|
# generated using pymatgen
data_K(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20009268
_cell_length_b 9.20009268
_cell_length_c 3.26194700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(V3S4)2
_chemical_formula_sum 'K1 V6 S8'
_cell_volume 239.10680550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.50922300 0.62472100 0.74871000 1.0
V V2 1 0.37527900 0.88450200 0.74871000 1.0
V V3 1 0.11549800 0.49077700 0.74871000 1.0
V V4 1 0.49077700 0.37527900 0.25129000 1.0
V V5 1 0.62472100 0.11549800 0.25129000 1.0
V V6 1 0.88450200 0.50922300 0.25129000 1.0
S S7 1 0.66666667 0.33333333 0.75079400 1.0
S S8 1 0.33333333 0.66666667 0.24920600 1.0
S S9 1 0.65305100 0.94951400 0.75327000 1.0
S S10 1 0.05048600 0.70353700 0.75327000 1.0
S S11 1 0.29646300 0.34694900 0.75327000 1.0
S S12 1 0.34694900 0.05048600 0.24673000 1.0
S S13 1 0.94951400 0.29646300 0.24673000 1.0
S S14 1 0.70353700 0.65305100 0.24673000 1.0
|
[
[
1.6304804729115294,
7.9662779050157795,
4.594495357087952
],
[
2.441816254806671,
7.046188739542266,
9.813984260741158
],
[
2.4421474416332813,
3.908566625039037,
10.394488198525945
],
[
2.441833389665872,
4.977314502498047,
7.387292173999332
],
[
0.8196377179131158,
0.9200891654735115,
3.9848497262693456
],
[
0.8193065310865062,
4.057711279976741,
3.4043457884845565
],
[
0.8196205830539147,
2.9889634025177307,
6.411541813011173
],
[
2.448885893331172,
2.6554259683385926,
4.5995904483796854
],
[
0.8125680793886146,
5.310851936677185,
9.199243538630817
],
[
2.4567799537372887,
5.604571258461087,
11.972049533998836
],
[
2.45709274129314,
2.7642426690951405,
8.068246752715824
],
[
2.4567239721541836,
7.563240006967316,
7.5573637738346
],
[
0.804674018982498,
2.3617066465546923,
1.8267844530116677
],
[
0.8043612314266472,
5.202035235920638,
5.730587234294677
],
[
0.8047300005656042,
0.4030378980484642,
6.241470213175905
]
] |
[
[
3.2619469996165145,
0,
-0.00005001818250818368
],
[
-0.000493026896727826,
7.9662779050157795,
4.594520366179206
],
[
0,
0,
9.204363639013804
]
] |
[
19,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.302483
| 0
| 0
| 147
| 147
|
[
"K",
"S",
"V"
] |
mp-1111223
|
mp-1111223
|
K2NaSmCl6
|
# generated using pymatgen
data_K2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67432041
_cell_length_b 7.67432041
_cell_length_c 7.67432041
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaSmCl6
_chemical_formula_sum 'K2 Na1 Sm1 Cl6'
_cell_volume 319.59853786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75246600 0.24753400 0.24753400 1
Cl Cl5 1 0.24753400 0.24753400 0.75246600 1
Cl Cl6 1 0.24753400 0.75246600 0.75246600 1
Cl Cl7 1 0.24753400 0.75246600 0.24753400 1
Cl Cl8 1 0.75246600 0.24753400 0.75246600 1
Cl Cl9 1 0.75246600 0.75246600 0.24753400 1
|
# generated using pymatgen
data_K2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85312801
_cell_length_b 10.85312801
_cell_length_c 10.85312801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaSmCl6
_chemical_formula_sum 'K8 Na4 Sm4 Cl24'
_cell_volume 1278.39415351
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24753400 0.00000000 1.0
Cl Cl17 1 0.74753400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75246600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74753400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25246600 1.0
Cl Cl21 1 0.75246600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74753400 0.50000000 1.0
Cl Cl23 1 0.74753400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25246600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24753400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75246600 1.0
Cl Cl27 1 0.75246600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24753400 0.50000000 1.0
Cl Cl29 1 0.24753400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75246600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24753400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75246600 1.0
Cl Cl33 1 0.25246600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74753400 0.00000000 1.0
Cl Cl35 1 0.24753400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25246600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74753400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25246600 1.0
Cl Cl39 1 0.25246600 0.50000000 0.00000000 1.0
|
[
[
2.2153854772804693,
1.5665140939272162,
3.8371602050000018
],
[
6.646156431841408,
4.699542281781649,
11.511480614999998
],
[
4.4307709545609395,
3.1330281878544333,
7.674320409999999
],
[
0,
0,
0
],
[
3.3121519347467556,
4.714994376804146,
5.73681543336894
],
[
2.1935329149325744,
1.5510619989047183,
7.674320409999999
],
[
5.5493899743751225,
1.5510619989047183,
9.611825386631061
],
[
3.312151934746756,
4.714994376804147,
9.61182538663106
],
[
5.549389974375122,
1.5510619989047176,
5.736815433368941
],
[
6.668008994189304,
4.714994376804148,
7.674320410000002
]
] |
[
[
6.646156431841409,
0,
3.837160204999999
],
[
2.2153854772804684,
6.266056375708865,
3.8371602049999987
],
[
0,
0,
7.674320409999999
]
] |
[
19,
19,
11,
62,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.408293
| 4.8914
| 0.05198
| 225
| 225
|
[
"Cl",
"K",
"Na",
"Sm"
] |
mp-1113292
|
mp-1113292
|
Cs2TlHgCl6
|
# generated using pymatgen
data_Cs2TlHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76831752
_cell_length_b 7.76831752
_cell_length_c 7.76831752
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlHgCl6
_chemical_formula_sum 'Cs2 Tl1 Hg1 Cl6'
_cell_volume 331.48654749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74573500 0.25426500 0.25426500 1
Cl Cl5 1 0.25426500 0.25426500 0.74573500 1
Cl Cl6 1 0.25426500 0.74573500 0.74573500 1
Cl Cl7 1 0.25426500 0.74573500 0.25426500 1
Cl Cl8 1 0.74573500 0.25426500 0.74573500 1
Cl Cl9 1 0.74573500 0.74573500 0.25426500 1
|
# generated using pymatgen
data_Cs2TlHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98605999
_cell_length_b 10.98605999
_cell_length_c 10.98605999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlHgCl6
_chemical_formula_sum 'Cs8 Tl4 Hg4 Cl24'
_cell_volume 1325.94618765
_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
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25426500 0.00000000 1.0
Cl Cl17 1 0.75426500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74573500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75426500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24573500 1.0
Cl Cl21 1 0.74573500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75426500 0.50000000 1.0
Cl Cl23 1 0.75426500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24573500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25426500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74573500 1.0
Cl Cl27 1 0.74573500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25426500 0.50000000 1.0
Cl Cl29 1 0.25426500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74573500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25426500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74573500 1.0
Cl Cl33 1 0.24573500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75426500 0.00000000 1.0
Cl Cl35 1 0.25426500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24573500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75426500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24573500 1.0
Cl Cl39 1 0.24573500 0.50000000 0.00000000 1.0
|
[
[
2.2425201056612436,
1.5857011736602409,
3.884158760000002
],
[
6.727560316983729,
4.757103520980715,
11.652476279999998
],
[
0,
0,
0
],
[
4.485040211322486,
3.171402347320478,
7.76831752
],
[
3.382908854993156,
4.730051458958071,
5.8593700142228
],
[
2.2807774986638254,
1.6127532356828829,
7.768317520000001
],
[
5.5871715676518185,
1.6127532356828842,
9.677265025777201
],
[
3.382908854993156,
4.730051458958071,
9.677265025777201
],
[
5.5871715676518185,
1.6127532356828842,
5.859370014222802
],
[
6.689302923981148,
4.730051458958072,
7.76831752
]
] |
[
[
6.7275603169837295,
0,
3.884158759999999
],
[
2.242520105661242,
6.342804694640952,
3.8841587599999987
],
[
0,
0,
7.768317519999999
]
] |
[
55,
55,
81,
80,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.597101
| 0
| 0.022597
| 225
| 225
|
[
"Cl",
"Cs",
"Hg",
"Tl"
] |
mp-1245418
|
mp-1245418
|
CdSnN2
|
# generated using pymatgen
data_CdSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13445800
_cell_length_b 7.25593000
_cell_length_c 5.81508300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnN2
_chemical_formula_sum 'Cd4 Sn4 N8'
_cell_volume 258.83630985
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.58338500 0.87576500 0.99766600 1
Cd Cd1 1 0.41661500 0.12423500 0.49766600 1
Cd Cd2 1 0.91661500 0.37576500 0.49766600 1
Cd Cd3 1 0.08338500 0.62423500 0.99766600 1
Sn Sn4 1 0.57652100 0.37422000 0.99967200 1
Sn Sn5 1 0.42347900 0.62578000 0.49967200 1
Sn Sn6 1 0.92347900 0.87422000 0.49967200 1
Sn Sn7 1 0.07652100 0.12578000 0.99967200 1
N N8 1 0.56522800 0.39059700 0.35875300 1
N N9 1 0.43477200 0.60940300 0.85875300 1
N N10 1 0.93477200 0.89059700 0.85875300 1
N N11 1 0.06522800 0.10940300 0.35875300 1
N N12 1 0.59804500 0.85928700 0.39390900 1
N N13 1 0.40195500 0.14071300 0.89390900 1
N N14 1 0.90195500 0.35928700 0.89390900 1
N N15 1 0.09804500 0.64071300 0.39390900 1
|
# generated using pymatgen
data_CdSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81508300
_cell_length_b 6.13445800
_cell_length_c 7.25593000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnN2
_chemical_formula_sum 'Cd4 Sn4 N8'
_cell_volume 258.83630985
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.99766600 0.58338500 0.87576500 1.0
Cd Cd1 1 0.49766600 0.41661500 0.12423500 1.0
Cd Cd2 1 0.49766600 0.91661500 0.37576500 1.0
Cd Cd3 1 0.99766600 0.08338500 0.62423500 1.0
Sn Sn4 1 0.99967200 0.57652100 0.37422000 1.0
Sn Sn5 1 0.49967200 0.42347900 0.62578000 1.0
Sn Sn6 1 0.49967200 0.92347900 0.87422000 1.0
Sn Sn7 1 0.99967200 0.07652100 0.12578000 1.0
N N8 1 0.35875300 0.56522800 0.39059700 1.0
N N9 1 0.85875300 0.43477200 0.60940300 1.0
N N10 1 0.85875300 0.93477200 0.89059700 1.0
N N11 1 0.35875300 0.06522800 0.10940300 1.0
N N12 1 0.39390900 0.59804500 0.85928700 1.0
N N13 1 0.89390900 0.40195500 0.14071300 1.0
N N14 1 0.89390900 0.90195500 0.35928700 1.0
N N15 1 0.39390900 0.09804500 0.64071300 1.0
|
[
[
5.801510596278,
3.5787507803300005,
6.35448953645
],
[
2.8939690962779996,
2.5557072196700004,
0.9014404635500003
],
[
2.8939690962779996,
5.62293621967,
2.726524536450001
],
[
5.801510596277999,
0.5115217803300002,
4.529405463550001
],
[
5.813175652776,
3.5366438606179997,
2.7153141246000003
],
[
2.905634152776,
2.5978141393820002,
4.5406158754
],
[
2.905634152775999,
5.665043139382002,
6.3432791246
],
[
5.813175652776,
0.4694148606180001,
0.9126508754000004
],
[
2.0861784714989997,
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],
[
4.993719971499,
2.667090573576,
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[
4.993719971498999,
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[
2.0861784714989997,
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[
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[
5.198155029446999,
2.46577606539,
1.0210036780900005
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[
5.198155029447,
5.53300506539,
2.6069613219100005
],
[
2.290613529447,
0.60145293461,
4.64896867809
]
] |
[
[
5.815083,
0,
3.560711391363094e-16
],
[
-3.756272177101937e-16,
6.134458,
3.756272177101937e-16
],
[
0,
0,
7.25593
]
] |
[
48,
48,
48,
48,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | 0.056398
| 0
| 0.056398
| 33
| 33
|
[
"Cd",
"N",
"Sn"
] |
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