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-1216074
|
mp-1216074
|
Y3Si3Ni
|
# generated using pymatgen
data_Y3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16856570
_cell_length_b 9.16856570
_cell_length_c 9.16856570
_cell_angle_alpha 155.38649273
_cell_angle_beta 153.87685157
_cell_angle_gamma 36.19734229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Si3Ni
_chemical_formula_sum 'Y3 Si3 Ni1'
_cell_volume 141.15873894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81809500 0.31809500 0.50000000 1
Y Y1 1 0.18440700 0.68440700 0.50000000 1
Y Y2 1 0.99921800 0.99921800 0.00000000 1
Si Si3 1 0.64415400 0.14415400 0.50000000 1
Si Si4 1 0.36172600 0.86172600 0.50000000 1
Si Si5 1 0.55950600 0.55950600 0.00000000 1
Ni Ni6 1 0.43289500 0.43289500 0.00000000 1
|
# generated using pymatgen
data_Y3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90847800
_cell_length_b 4.14415600
_cell_length_c 17.42986399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Si3Ni
_chemical_formula_sum 'Y6 Si6 Ni2'
_cell_volume 282.31747756
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.18190500 1.0
Y Y1 1 0.00000000 0.50000000 0.31559300 1.0
Y Y2 1 0.00000000 0.00000000 0.00078200 1.0
Y Y3 1 0.00000000 0.50000000 0.68190500 1.0
Y Y4 1 0.50000000 0.00000000 0.81559300 1.0
Y Y5 1 0.50000000 0.50000000 0.50078200 1.0
Si Si6 1 0.50000000 0.00000000 0.35584600 1.0
Si Si7 1 0.00000000 0.50000000 0.13827400 1.0
Si Si8 1 0.00000000 0.00000000 0.44049400 1.0
Si Si9 1 0.00000000 0.50000000 0.85584600 1.0
Si Si10 1 0.50000000 0.00000000 0.63827400 1.0
Si Si11 1 0.50000000 0.50000000 0.94049400 1.0
Ni Ni12 1 0.50000000 0.50000000 0.06710500 1.0
Ni Ni13 1 0.00000000 0.00000000 0.56710500 1.0
|
[
[
2.5667983202361895,
0.7333979232109936,
2.597171101030358
],
[
1.038500366921008,
3.2882780153674935,
4.760296860817051
],
[
0.002826415264347721,
0.0031528389871139325,
0.012955773669282446
],
[
3.195480542098098,
1.434686882619715,
5.4789360982287505
],
[
0.3976088985591392,
2.573369759157658,
1.8225668975638702
],
[
1.5920958637517295,
1.7759675918028832,
7.297877962503999
],
[
2.049711289626929,
2.286433188986397,
0.22693817048593068
]
] |
[
[
3.818662961031759,
0,
-0.8330747015488184
],
[
-0.20432119076535488,
4.031763410631888,
-0.9365711878562633
],
[
0,
0,
9.1685657
]
] |
[
39,
39,
39,
14,
14,
14,
28
] |
[
1,
1,
1
] | -0.770455
| 0
| 0.03597
| 44
| 44
|
[
"Ni",
"Si",
"Y"
] |
mp-989561
|
mp-989561
|
NaTl2GaF6
|
# generated using pymatgen
data_NaTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05759429
_cell_length_b 6.05759429
_cell_length_c 6.05759429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2GaF6
_chemical_formula_sum 'Na1 Tl2 Ga1 F6'
_cell_volume 157.17575344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22633100 0.77366900 0.77366900 1
F F5 1 0.22633100 0.77366900 0.22633100 1
F F6 1 0.77366900 0.22633100 0.77366900 1
F F7 1 0.77366900 0.77366900 0.22633100 1
F F8 1 0.22633100 0.22633100 0.77366900 1
F F9 1 0.77366900 0.22633100 0.22633100 1
|
# generated using pymatgen
data_NaTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56673200
_cell_length_b 8.56673200
_cell_length_c 8.56673200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2GaF6
_chemical_formula_sum 'Na4 Tl8 Ga4 F24'
_cell_volume 628.70301380
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.77366900 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.72633100 1.0
F F18 1 0.00000000 0.50000000 0.27366900 1.0
F F19 1 0.77366900 0.00000000 0.00000000 1.0
F F20 1 0.72633100 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.22633100 0.00000000 1.0
F F22 1 0.00000000 0.27366900 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.22633100 1.0
F F24 1 0.00000000 0.00000000 0.77366900 1.0
F F25 1 0.77366900 0.50000000 0.50000000 1.0
F F26 1 0.72633100 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.72633100 0.50000000 1.0
F F28 1 0.50000000 0.77366900 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.22633100 1.0
F F30 1 0.50000000 0.50000000 0.77366900 1.0
F F31 1 0.27366900 0.00000000 0.50000000 1.0
F F32 1 0.22633100 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.22633100 0.50000000 1.0
F F34 1 0.50000000 0.27366900 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.72633100 1.0
F F36 1 0.50000000 0.00000000 0.27366900 1.0
F F37 1 0.27366900 0.50000000 0.00000000 1.0
F F38 1 0.22633100 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.72633100 0.00000000 1.0
|
[
[
3.4973536939730407,
2.473002513216158,
6.057594290000001
],
[
5.246030540959561,
3.7095037698242366,
9.086391435
],
[
1.7486768469865204,
1.2365012566080793,
3.0287971450000004
],
[
0,
0,
0
],
[
4.454470982048949,
1.1194342636374526,
7.7153700617500105
],
[
2.540236405897133,
3.8265707627948635,
7.7153700617500105
],
[
4.454470982048949,
1.1194342636374526,
4.399818518249991
],
[
5.411588270124858,
3.826570762794864,
6.057594290000001
],
[
1.5831191178212247,
1.1194342636374521,
6.05759429
],
[
2.540236405897133,
3.8265707627948635,
4.399818518249991
]
] |
[
[
5.246030540959561,
0,
3.0287971449999995
],
[
1.74867684698652,
4.946005026432315,
3.0287971450000004
],
[
0,
0,
6.05759429
]
] |
[
11,
81,
81,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.655264
| 4.6115
| 0
| 225
| 225
|
[
"Na",
"Tl",
"Ga",
"F"
] |
mp-1008568
|
mp-1008568
|
ZrTi2
|
# generated using pymatgen
data_ZrTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73152761
_cell_length_b 4.73152761
_cell_length_c 3.00410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999459
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2
_chemical_formula_sum 'Zr1 Ti2'
_cell_volume 58.24371924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.66666700 0.33333300 0.50000000 1
Ti Ti2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_ZrTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73152761
_cell_length_b 4.73152761
_cell_length_c 3.00410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2
_chemical_formula_sum 'Zr1 Ti2'
_cell_volume 58.24371599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.5020545000000005,
1.3658744441161137,
2.3657636760309804
],
[
1.5020545000000012,
2.731748888232227,
-2.5793803912279116e-7
]
] |
[
[
3.004109,
0,
1.8394862355698781e-16
],
[
1.5688032430221596e-15,
4.09762333234834,
-2.365764191907059
],
[
0,
0,
4.73152761
]
] |
[
40,
22,
22
] |
[
1,
1,
1
] | 0.032592
| 0
| 0.032592
| 191
| 191
|
[
"Zr",
"Ti"
] |
mp-568146
|
mp-568146
|
Pd(Se3Br)2
|
# generated using pymatgen
data_Pd(Se3Br)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84521900
_cell_length_b 7.80617870
_cell_length_c 8.19998800
_cell_angle_alpha 65.49486709
_cell_angle_beta 85.48302874
_cell_angle_gamma 79.30541382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(Se3Br)2
_chemical_formula_sum 'Pd1 Se6 Br2'
_cell_volume 277.30621124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.05127900 0.51738400 0.75531500 1
Se Se2 1 0.94872100 0.48261600 0.24468500 1
Se Se3 1 0.14749800 0.72930100 0.28065400 1
Se Se4 1 0.16359900 0.21772200 0.49206400 1
Se Se5 1 0.83640100 0.78227800 0.50793600 1
Se Se6 1 0.85250200 0.27069900 0.71934600 1
Br Br7 1 0.37963300 0.84092500 0.86415800 1
Br Br8 1 0.62036700 0.15907500 0.13584200 1
|
# generated using pymatgen
data_Pd(Se3Br)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84521900
_cell_length_b 7.80617870
_cell_length_c 8.19998800
_cell_angle_alpha 65.49486709
_cell_angle_beta 85.48302874
_cell_angle_gamma 79.30541382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(Se3Br)2
_chemical_formula_sum 'Pd1 Se6 Br2'
_cell_volume 277.30621106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.05127900 0.51738400 0.75531500 1.0
Se Se2 1 0.94872100 0.48261600 0.24468500 1.0
Se Se3 1 0.14749800 0.72930100 0.28065400 1.0
Se Se4 1 0.16359900 0.21772200 0.49206400 1.0
Se Se5 1 0.83640100 0.78227800 0.50793600 1.0
Se Se6 1 0.85250200 0.27069900 0.71934600 1.0
Br Br7 1 0.37963300 0.84092500 0.86415800 1.0
Br Br8 1 0.62036700 0.15907500 0.13584200 1.0
|
[
[
0,
0,
0
],
[
0.867175759858009,
3.6224046168866897,
7.888330061609651
],
[
5.160343730824228,
3.378980460515568,
3.9310460780827556
],
[
1.5856685999838422,
5.106117138334544,
4.718977132458157
],
[
1.0509003080514754,
1.5243555618221745,
4.802286944450232
],
[
4.976619182630761,
5.477029515580083,
7.017089195242175
],
[
4.441850890698394,
1.895267939067714,
7.100399007234249
],
[
2.8405730515662673,
5.887639746214494,
9.953698368897324
],
[
3.186946439115969,
1.113745331187764,
1.8656777707950807
]
] |
[
[
4.830169992403277,
0,
0.38158223549836406
],
[
1.1973494982789599,
7.001385077402258,
3.2378059041940426
],
[
0,
0,
8.199988
]
] |
[
46,
34,
34,
34,
34,
34,
34,
35,
35
] |
[
1,
1,
1
] | -0.5727
| 1.1012
| 0
| 2
| 2
|
[
"Pd",
"Se",
"Br"
] |
mp-1570811
|
mp-1570811
|
Li2V5CuO12
|
# generated using pymatgen
data_Li2V5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67684092
_cell_length_b 6.93464559
_cell_length_c 6.93478195
_cell_angle_alpha 103.94026022
_cell_angle_beta 72.41214581
_cell_angle_gamma 107.58450330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5CuO12
_chemical_formula_sum 'Li2 V5 Cu1 O12'
_cell_volume 244.69302090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25001300 0.28585500 0.28583100 1
Li Li1 1 0.74999700 0.72586600 0.72585400 1
V V2 1 0.25002000 0.92482000 0.92477900 1
V V3 1 0.73516400 0.18235600 0.62375300 1
V V4 1 0.76484800 0.62377600 0.18239100 1
V V5 1 0.20824400 0.38435800 0.83698000 1
V V6 1 0.29176400 0.83698000 0.38437500 1
Cu Cu7 1 0.74989100 0.10639700 0.10663400 1
O O8 1 0.64103100 0.01644700 0.80109200 1
O O9 1 0.85899700 0.80111100 0.01643100 1
O O10 1 0.67078800 0.03031400 0.39616000 1
O O11 1 0.82922200 0.39623600 0.03036000 1
O O12 1 0.16818100 0.20100600 0.00120600 1
O O13 1 0.33182700 0.00123700 0.20098900 1
O O14 1 0.56458700 0.37092100 0.69063700 1
O O15 1 0.93542000 0.69066800 0.37098500 1
O O16 1 0.07124100 0.29014600 0.59321400 1
O O17 1 0.42876000 0.59326500 0.29015800 1
O O18 1 0.31060900 0.65219600 0.88596700 1
O O19 1 0.18939400 0.88604100 0.65220100 1
|
# generated using pymatgen
data_Li2V5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92480501
_cell_length_b 8.54456879
_cell_length_c 5.67684092
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.55545076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5CuO12
_chemical_formula_sum 'Li4 V10 Cu2 O24'
_cell_volume 489.38604228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71427550 0.00000000 1.0
Li Li1 1 0.00000000 0.27425850 0.50000000 1.0
Li Li2 1 0.50000000 0.21427550 0.00000000 1.0
Li Li3 1 0.50000000 0.77425850 0.50000000 1.0
V V4 1 0.00000000 0.07531900 0.00000000 1.0
V V5 1 0.22058000 0.59706400 0.51472700 1.0
V V6 1 0.77942000 0.59706400 0.48527300 1.0
V V7 1 0.22619250 0.38944950 0.04164700 1.0
V V8 1 0.77380750 0.38944950 0.95835300 1.0
V V9 1 0.50000000 0.57531900 0.00000000 1.0
V V10 1 0.72058000 0.09706400 0.51472700 1.0
V V11 1 0.27942000 0.09706400 0.48527300 1.0
V V12 1 0.72619250 0.88944950 0.04164700 1.0
V V13 1 0.27380750 0.88944950 0.95835300 1.0
Cu Cu14 1 0.00000000 0.89360300 0.50000000 1.0
Cu Cu15 1 0.50000000 0.39360300 0.50000000 1.0
O O16 1 0.39220400 0.59134900 0.60886000 1.0
O O17 1 0.60779600 0.59134900 0.39114000 1.0
O O18 1 0.18280450 0.78688150 0.57910300 1.0
O O19 1 0.81719550 0.78688150 0.42089700 1.0
O O20 1 0.89998150 0.89901250 0.08171000 1.0
O O21 1 0.10001850 0.89901250 0.91829000 1.0
O O22 1 0.15973950 0.46933950 0.68530400 1.0
O O23 1 0.84026050 0.46933950 0.31469600 1.0
O O24 1 0.15141550 0.55843850 0.17865000 1.0
O O25 1 0.84858450 0.55843850 0.82135000 1.0
O O26 1 0.11676700 0.23103700 0.93928200 1.0
O O27 1 0.88323300 0.23103700 0.06071800 1.0
O O28 1 0.89220400 0.09134900 0.60886000 1.0
O O29 1 0.10779600 0.09134900 0.39114000 1.0
O O30 1 0.68280450 0.28688150 0.57910300 1.0
O O31 1 0.31719550 0.28688150 0.42089700 1.0
O O32 1 0.39998150 0.39901250 0.08171000 1.0
O O33 1 0.60001850 0.39901250 0.91829000 1.0
O O34 1 0.65973950 0.96933950 0.68530400 1.0
O O35 1 0.34026050 0.96933950 0.31469600 1.0
O O36 1 0.65141550 0.05843850 0.17865000 1.0
O O37 1 0.34858450 0.05843850 0.82135000 1.0
O O38 1 0.61676700 0.73103700 0.93928200 1.0
O O39 1 0.38323300 0.73103700 0.06071800 1.0
|
[
[
4.5354029604599235,
1.8638839379098937,
6.716659786675162
],
[
2.563783273870213,
4.732923959612051,
3.5426381715470634
],
[
5.601293969932194,
6.0301801383842415,
3.3531542780564716
],
[
1.7373619486884235,
1.1890308701316978,
3.368128309083541
],
[
2.3131097180523192,
4.067258110768332,
7.115406572386645
],
[
4.9257587394449835,
2.506161174746535,
3.1307721406113256
],
[
5.228861619207887,
5.457429740084387,
6.882384461308847
],
[
1.530951455807218,
0.6937491362466948,
6.802074647292382
],
[
1.9699890403642564,
0.10724073088385375,
2.022620976789028
],
[
2.099457029668357,
5.223550140396119,
8.401064148063318
],
[
1.8320928544344823,
0.19765887493239756,
4.802858744798161
],
[
1.5851665012070248,
2.583610278013904,
7.679149663614154
],
[
4.83668873205654,
1.3106360036505083,
8.68909238162534
],
[
3.6178654227325984,
0.008065713145456746,
6.689189966354149
],
[
2.975001551065614,
2.418546795170543,
3.5119246830073383
],
[
1.5016535296637525,
4.503419536577461,
5.6267076639893885
],
[
5.509981561805154,
1.8918628991929611,
4.898852461000597
],
[
4.080942901549032,
3.868314720484557,
6.89360491643015
],
[
4.81862353165235,
4.252567381256514,
3.0629224206262955
],
[
5.8646785043481,
5.777326225637542,
5.282633399973707
]
] |
[
[
5.411475538308097,
0,
1.7153586590796517
],
[
1.6682117014250213,
6.520382494306181,
1.670626022208608
],
[
0,
0,
6.93478195
]
] |
[
3,
3,
23,
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.279794
| 0.422
| 0.063435
| 5
| 5
|
[
"Cu",
"Li",
"O",
"V"
] |
mp-1205816
|
mp-1205816
|
Tb2MgSi2
|
# generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSi2
_chemical_formula_sum 'Tb4 Mg2 Si4'
_cell_volume 219.82535086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67929400 0.17929400 0.50000000 1
Tb Tb1 1 0.32070600 0.82070600 0.50000000 1
Tb Tb2 1 0.17929400 0.32070600 0.50000000 1
Tb Tb3 1 0.82070600 0.67929400 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11709800 0.61709800 0.00000000 1
Si Si7 1 0.88290200 0.38290200 0.00000000 1
Si Si8 1 0.61709800 0.88290200 0.00000000 1
Si Si9 1 0.38290200 0.11709800 0.00000000 1
|
# generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSi2
_chemical_formula_sum 'Tb4 Mg2 Si4'
_cell_volume 219.82535086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17929400 0.67929400 0.50000000 1.0
Tb Tb1 1 0.82070600 0.32070600 0.50000000 1.0
Tb Tb2 1 0.32070600 0.17929400 0.50000000 1.0
Tb Tb3 1 0.67929400 0.82070600 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61709800 0.11709800 0.00000000 1.0
Si Si7 1 0.38290200 0.88290200 0.00000000 1.0
Si Si8 1 0.88290200 0.61709800 0.00000000 1.0
Si Si9 1 0.11709800 0.38290200 0.00000000 1.0
|
[
[
2.1169294999999995,
4.8947269600459995,
1.2919224600460004
],
[
2.1169295,
2.3108820399540004,
5.913686539954001
],
[
2.1169294999999995,
1.291922460046,
2.3108820399540004
],
[
2.116929499999999,
5.913686539954,
4.894726960046
],
[
0,
0,
0
],
[
4.233859,
3.6028045,
3.6028045000000004
],
[
4.233859,
0.8437624026820002,
4.446566902682001
],
[
-3.895507536035984e-16,
6.361846597317999,
2.7590420973180008
],
[
4.233859,
4.446566902682,
6.361846597318
],
[
4.233859,
2.7590420973180003,
0.8437624026820004
]
] |
[
[
4.233859,
0,
2.5924909361956065e-16
],
[
-4.4121629988786803e-16,
7.205609,
4.4121629988786803e-16
],
[
0,
0,
7.205609
]
] |
[
65,
65,
65,
65,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.687824
| 0
| 0
| 127
| 127
|
[
"Mg",
"Si",
"Tb"
] |
mp-554645
|
mp-554645
|
K3Sb2N2O6F7
|
# generated using pymatgen
data_K3Sb2N2O6F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18467597
_cell_length_b 8.18467597
_cell_length_c 7.30705066
_cell_angle_alpha 88.53132172
_cell_angle_beta 88.53132172
_cell_angle_gamma 41.25471972
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb2N2O6F7
_chemical_formula_sum 'K3 Sb2 N2 O6 F7'
_cell_volume 322.65338223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78280400 0.78280400 0.74081900 1
K K1 1 0.21719600 0.21719600 0.25918100 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.09659700 0.09659700 0.74923000 1
Sb Sb4 1 0.90340300 0.90340300 0.25077000 1
N N5 1 0.40856500 0.40856500 0.92089600 1
N N6 1 0.59143500 0.59143500 0.07910400 1
O O7 1 0.39208900 0.39208900 0.09293900 1
O O8 1 0.39212000 0.77320600 0.16368100 1
O O9 1 0.60788000 0.22679400 0.83631900 1
O O10 1 0.22679400 0.60788000 0.83631900 1
O O11 1 0.77320600 0.39212000 0.16368100 1
O O12 1 0.60791100 0.60791100 0.90706100 1
F F13 1 0.61492700 0.08559400 0.41619600 1
F F14 1 0.91440600 0.38507300 0.58380400 1
F F15 1 0.08559400 0.61492700 0.41619600 1
F F16 1 0.78752700 0.78752700 0.12940300 1
F F17 1 0.38507300 0.91440600 0.58380400 1
F F18 1 0.21247300 0.21247300 0.87059700 1
F F19 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_K3Sb2N2O6F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.31993599
_cell_length_b 5.76673600
_cell_length_c 7.30705066
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.56930713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sb2N2O6F7
_chemical_formula_sum 'K6 Sb4 N4 O12 F14'
_cell_volume 645.30676368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71719600 0.50000000 0.74081900 1.0
K K1 1 0.78280400 0.00000000 0.25918100 1.0
K K2 1 0.00000000 0.50000000 0.50000000 1.0
K K3 1 0.21719600 0.00000000 0.74081900 1.0
K K4 1 0.28280400 0.50000000 0.25918100 1.0
K K5 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.90340300 0.00000000 0.74923000 1.0
Sb Sb7 1 0.59659700 0.50000000 0.25077000 1.0
Sb Sb8 1 0.40340300 0.50000000 0.74923000 1.0
Sb Sb9 1 0.09659700 0.00000000 0.25077000 1.0
N N10 1 0.59143500 0.00000000 0.92089600 1.0
N N11 1 0.90856500 0.50000000 0.07910400 1.0
N N12 1 0.09143500 0.50000000 0.92089600 1.0
N N13 1 0.40856500 0.00000000 0.07910400 1.0
O O14 1 0.60791100 0.00000000 0.09293900 1.0
O O15 1 0.91733700 0.69054300 0.16368100 1.0
O O16 1 0.58266300 0.80945700 0.83631900 1.0
O O17 1 0.58266300 0.19054300 0.83631900 1.0
O O18 1 0.91733700 0.30945700 0.16368100 1.0
O O19 1 0.89208900 0.50000000 0.90706100 1.0
O O20 1 0.10791100 0.50000000 0.09293900 1.0
O O21 1 0.41733700 0.19054300 0.16368100 1.0
O O22 1 0.08266300 0.30945700 0.83631900 1.0
O O23 1 0.08266300 0.69054300 0.83631900 1.0
O O24 1 0.41733700 0.80945700 0.16368100 1.0
O O25 1 0.39208900 0.00000000 0.90706100 1.0
F F26 1 0.64973950 0.73533350 0.41619600 1.0
F F27 1 0.85026050 0.23533350 0.58380400 1.0
F F28 1 0.64973950 0.26466650 0.41619600 1.0
F F29 1 0.71247300 0.50000000 0.12940300 1.0
F F30 1 0.85026050 0.76466650 0.58380400 1.0
F F31 1 0.78752700 0.00000000 0.87059700 1.0
F F32 1 0.00000000 0.00000000 0.50000000 1.0
F F33 1 0.14973950 0.23533350 0.41619600 1.0
F F34 1 0.35026050 0.73533350 0.58380400 1.0
F F35 1 0.14973950 0.76466650 0.41619600 1.0
F F36 1 0.21247300 0.00000000 0.12940300 1.0
F F37 1 0.35026050 0.26466650 0.58380400 1.0
F F38 1 0.28752700 0.50000000 0.87059700 1.0
F F39 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.1199895766937404,
5.411171627819704,
2.9753691927341235
],
[
4.2065519762402275,
1.8931383693856916,
2.9904683511533676
],
[
2.6632707764669843,
3.6521549986026978,
-1.109419213056254
],
[
4.822882379557206,
5.472608179206199,
4.62781438788009
],
[
0.503659173376763,
1.831701817999197,
1.3380231560074023
],
[
3.127077033478429,
6.726509859186461,
0.12273051157152633
],
[
2.1994645194555402,
0.5778001380189356,
5.843107032315961
],
[
3.2743672733591755,
0.6788552668302723,
0.5140224050419155
],
[
1.212476953182647,
1.1955767646525763,
6.34013698707408
],
[
4.114064599751322,
6.10873323255282,
-0.37429944318658787
],
[
2.057328698952494,
6.10873323255282,
0.3998978485416878
],
[
3.269212853981474,
1.1955767646525763,
5.565939695345803
],
[
2.052174279574793,
6.6254547303751234,
5.451815138845576
],
[
4.9057439529728075,
3.0400246035968967,
0.5155257198744122
],
[
3.277628301108791,
4.264285393608499,
4.37494255035201
],
[
2.048913251825177,
3.0400246035968967,
1.590894993535483
],
[
1.1376024637311206,
0.94519962656837,
3.0221596652319374
],
[
0.42079759996116123,
4.264285393608499,
5.450311824013078
],
[
4.188939089202848,
6.359110370637025,
2.9436778786555537
],
[
-0.03524858766450809,
3.6521549986026978,
-0.09364155167762213
]
] |
[
[
5.397038728262984,
0,
-2.0315553227572636
],
[
-0.07049717532901618,
7.3043099972053955,
-0.18728310335524426
],
[
0,
0,
8.184675969999999
]
] |
[
19,
19,
19,
51,
51,
7,
7,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.110442
| 2.9909
| 0.063337
| 12
| 12
|
[
"F",
"K",
"N",
"O",
"Sb"
] |
mp-1184095
|
mp-1184095
|
Dy2ZnAg
|
# generated using pymatgen
data_Dy2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10481881
_cell_length_b 5.10481881
_cell_length_c 5.10481881
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnAg
_chemical_formula_sum 'Dy2 Zn1 Ag1'
_cell_volume 94.06455360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21930399
_cell_length_b 7.21930399
_cell_length_c 7.21930399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnAg
_chemical_formula_sum 'Dy8 Zn4 Ag4'
_cell_volume 376.25821354
_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 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4736342570588823,
1.0420167761551355,
2.5524094049999997
],
[
4.420902771176648,
3.1260503284654075,
7.657228215
],
[
0,
0,
0
],
[
2.9472685141177655,
2.084033552310271,
5.10481881
]
] |
[
[
4.420902771176648,
0,
2.5524094050000006
],
[
1.4736342570588818,
4.168067104620544,
2.5524094050000006
],
[
0,
0,
5.104818809999999
]
] |
[
66,
66,
30,
47
] |
[
1,
1,
1
] | -0.328128
| 0
| 0.012252
| 225
| 225
|
[
"Ag",
"Dy",
"Zn"
] |
mp-989582
|
mp-989582
|
Ca6Pb2SeN
|
# generated using pymatgen
data_Ca6Pb2SeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35913180
_cell_length_b 7.35913180
_cell_length_c 7.35913180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Pb2SeN
_chemical_formula_sum 'Ca6 Pb2 Se1 N1'
_cell_volume 281.81541546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26923000 0.73077000 0.73077000 1
Ca Ca1 1 0.26923000 0.73077000 0.26923000 1
Ca Ca2 1 0.73077000 0.26923000 0.73077000 1
Ca Ca3 1 0.73077000 0.73077000 0.26923000 1
Ca Ca4 1 0.26923000 0.26923000 0.73077000 1
Ca Ca5 1 0.73077000 0.26923000 0.26923000 1
Pb Pb6 1 0.25000000 0.25000000 0.25000000 1
Pb Pb7 1 0.75000000 0.75000000 0.75000000 1
Se Se8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca6Pb2SeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40738400
_cell_length_b 10.40738400
_cell_length_c 10.40738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Pb2SeN
_chemical_formula_sum 'Ca24 Pb8 Se4 N4'
_cell_volume 1127.26166148
_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 0.73077000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.76923000 1.0
Ca Ca2 1 0.00000000 0.50000000 0.23077000 1.0
Ca Ca3 1 0.73077000 0.00000000 0.00000000 1.0
Ca Ca4 1 0.76923000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.26923000 0.00000000 1.0
Ca Ca6 1 0.00000000 0.23077000 0.50000000 1.0
Ca Ca7 1 0.00000000 0.00000000 0.26923000 1.0
Ca Ca8 1 0.00000000 0.00000000 0.73077000 1.0
Ca Ca9 1 0.73077000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.76923000 0.00000000 0.50000000 1.0
Ca Ca11 1 0.00000000 0.76923000 0.50000000 1.0
Ca Ca12 1 0.50000000 0.73077000 0.50000000 1.0
Ca Ca13 1 0.50000000 0.50000000 0.26923000 1.0
Ca Ca14 1 0.50000000 0.50000000 0.73077000 1.0
Ca Ca15 1 0.23077000 0.00000000 0.50000000 1.0
Ca Ca16 1 0.26923000 0.50000000 0.50000000 1.0
Ca Ca17 1 0.50000000 0.26923000 0.50000000 1.0
Ca Ca18 1 0.50000000 0.23077000 0.00000000 1.0
Ca Ca19 1 0.50000000 0.00000000 0.76923000 1.0
Ca Ca20 1 0.50000000 0.00000000 0.23077000 1.0
Ca Ca21 1 0.23077000 0.50000000 0.00000000 1.0
Ca Ca22 1 0.26923000 0.00000000 0.00000000 1.0
Ca Ca23 1 0.50000000 0.76923000 0.00000000 1.0
Pb Pb24 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb25 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb26 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb27 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb28 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb29 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb30 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb31 1 0.25000000 0.75000000 0.25000000 1.0
Se Se32 1 0.00000000 0.00000000 0.00000000 1.0
Se Se33 1 0.00000000 0.50000000 0.50000000 1.0
Se Se34 1 0.50000000 0.00000000 0.50000000 1.0
Se Se35 1 0.50000000 0.50000000 0.00000000 1.0
N N36 1 0.00000000 0.50000000 0.00000000 1.0
N N37 1 0.00000000 0.00000000 0.50000000 1.0
N N38 1 0.50000000 0.50000000 0.50000000 1.0
N N39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.229291546129094,
1.6177239038060183,
9.057398645485998
],
[
3.268301905334775,
4.390982049490485,
9.057398645485998
],
[
5.229291546129094,
1.6177239038060183,
5.660864954513998
],
[
6.209786366526252,
4.3909820494904865,
7.3591318
],
[
2.287807084937617,
1.6177239038060183,
7.359131799999998
],
[
3.268301905334775,
4.390982049490485,
5.660864954513999
],
[
6.373195088597901,
4.506529464972377,
11.038697699999998
],
[
2.124398362865968,
1.5021764883241273,
3.679565899999999
],
[
0,
0,
0
],
[
4.248796725731934,
3.004352976648252,
7.359131799999998
]
] |
[
[
6.373195088597903,
0,
3.679565899999999
],
[
2.124398362865966,
6.008705953296501,
3.6795659
],
[
0,
0,
7.359131799999998
]
] |
[
20,
20,
20,
20,
20,
20,
82,
82,
34,
7
] |
[
1,
1,
1
] | -0.957965
| 0
| 0.027058
| 225
| 225
|
[
"Ca",
"N",
"Pb",
"Se"
] |
mp-675488
|
mp-675488
|
Li6I3N
|
# generated using pymatgen
data_Li6I3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75046950
_cell_length_b 6.75046950
_cell_length_c 6.75503514
_cell_angle_alpha 60.34263117
_cell_angle_beta 60.34263117
_cell_angle_gamma 90.39779290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6I3N
_chemical_formula_sum 'Li6 I3 N1'
_cell_volume 219.15203169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72209700 0.72209700 0.40748200 1
Li Li1 1 0.77648400 0.18343300 0.04120300 1
Li Li2 1 0.86694600 0.86694600 0.88112400 1
Li Li3 1 0.10426700 0.10426700 0.17506100 1
Li Li4 1 0.24896500 0.24896500 0.64794500 1
Li Li5 1 0.18343300 0.77648400 0.04120300 1
I I6 1 0.74581100 0.24610800 0.50884600 1
I I7 1 0.49683700 0.49683700 0.00624800 1
I I8 1 0.24610800 0.74581100 0.50884600 1
N N9 1 0.98625200 0.98625200 0.02764300 1
|
# generated using pymatgen
data_Li6I3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51340800
_cell_length_b 9.57968800
_cell_length_c 6.75503514
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.60474674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6I3N
_chemical_formula_sum 'Li12 I6 N2'
_cell_volume 438.30406317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27790300 0.00000000 0.40748200 1.0
Li Li1 1 0.52004150 0.70347450 0.04120300 1.0
Li Li2 1 0.13305400 0.00000000 0.88112400 1.0
Li Li3 1 0.89573300 0.00000000 0.17506100 1.0
Li Li4 1 0.75103500 0.00000000 0.64794500 1.0
Li Li5 1 0.52004150 0.29652550 0.04120300 1.0
Li Li6 1 0.77790300 0.50000000 0.40748200 1.0
Li Li7 1 0.02004150 0.20347450 0.04120300 1.0
Li Li8 1 0.63305400 0.50000000 0.88112400 1.0
Li Li9 1 0.39573300 0.50000000 0.17506100 1.0
Li Li10 1 0.25103500 0.50000000 0.64794500 1.0
Li Li11 1 0.02004150 0.79652550 0.04120300 1.0
I I12 1 0.50404050 0.75014850 0.50884600 1.0
I I13 1 0.50316300 0.00000000 0.00624800 1.0
I I14 1 0.50404050 0.24985150 0.50884600 1.0
I I15 1 0.00404050 0.25014850 0.50884600 1.0
I I16 1 0.00316300 0.50000000 0.00624800 1.0
I I17 1 0.00404050 0.74985150 0.50884600 1.0
N N18 1 0.01374800 0.00000000 0.02764300 1.0
N N19 1 0.51374800 0.50000000 0.02764300 1.0
|
[
[
1.0866822198144088,
1.5369417447821043,
0.8960437933457154
],
[
-0.2859141406625628,
4.516021452490576,
-3.1957729327543505
],
[
0.5202801555765372,
0.7358547655485479,
5.06316569865665
],
[
3.502578686811659,
4.953848788530202,
-4.801338067466506
],
[
2.936767076851689,
4.153596914363745,
-0.6403452236658778
],
[
4.352943655389754,
1.2361545972037613,
-3.195772932754351
],
[
0.016602298553070625,
4.169397544673034,
0.07006551973639509
],
[
1.9675148730617436,
2.782741528986006,
-3.319139554556665
],
[
3.925290012191073,
1.4057915357675819,
0.07006551973639584
],
[
0.053758711341757665,
0.07603327458596829,
0.09488688981654274
]
] |
[
[
5.866157469656966,
0,
-3.3402148151904894
],
[
-1.9558642385136915,
5.53049713310797,
-3.3402148151904894
],
[
0,
0,
6.75503514
]
] |
[
3,
3,
3,
3,
3,
3,
53,
53,
53,
7
] |
[
1,
1,
1
] | -1.028579
| 2.3628
| 0.013282
| 8
| 8
|
[
"I",
"Li",
"N"
] |
mp-1189384
|
mp-1189384
|
YbGa2Ni3
|
# generated using pymatgen
data_YbGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92697700
_cell_length_b 8.92697737
_cell_length_c 3.87540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000233
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ni3
_chemical_formula_sum 'Yb3 Ga6 Ni9'
_cell_volume 267.45880670
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.66666700 0.33333300 0.50000000 1
Yb Yb2 1 0.33333300 0.66666700 0.50000000 1
Ga Ga3 1 0.67701100 0.67701100 0.50000000 1
Ga Ga4 1 0.32298900 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.32298900 0.50000000 1
Ga Ga6 1 0.32298900 0.32298900 0.50000000 1
Ga Ga7 1 0.67701100 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.67701100 0.50000000 1
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1
Ni Ni12 1 0.82340600 0.17659400 0.00000000 1
Ni Ni13 1 0.82340600 0.64681100 0.00000000 1
Ni Ni14 1 0.35318900 0.17659400 0.00000000 1
Ni Ni15 1 0.17659400 0.82340600 0.00000000 1
Ni Ni16 1 0.64681100 0.82340600 0.00000000 1
Ni Ni17 1 0.17659400 0.35318900 0.00000000 1
|
# generated using pymatgen
data_YbGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92697719
_cell_length_b 8.92697719
_cell_length_c 3.87540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa2Ni3
_chemical_formula_sum 'Yb3 Ga6 Ni9'
_cell_volume 267.45881297
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.50000000 1.0
Yb Yb2 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga3 1 0.67701100 0.67701100 0.50000000 1.0
Ga Ga4 1 0.32298900 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.32298900 0.50000000 1.0
Ga Ga6 1 0.32298900 0.32298900 0.50000000 1.0
Ga Ga7 1 0.67701100 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.67701100 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.82340600 0.17659400 0.00000000 1.0
Ni Ni13 1 0.82340600 0.64681200 0.00000000 1.0
Ni Ni14 1 0.35318800 0.17659400 0.00000000 1.0
Ni Ni15 1 0.17659400 0.82340600 0.00000000 1.0
Ni Ni16 1 0.64681200 0.82340600 0.00000000 1.0
Ni Ni17 1 0.17659400 0.35318800 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.937704000000001,
2.576996226495468,
4.4634887281299065
],
[
1.937704000000002,
5.153992452990936,
8.625981246092822e-8
],
[
1.937704000000001,
2.497024302598634,
7.485319664911991
],
[
1.937704000000002,
5.233964376887769,
3.0218310257187984
],
[
1.937704000000003,
7.730988679486403,
-1.5801730618513503
],
[
1.937704000000002,
5.233964376887769,
5.905146519477728
],
[
1.937704000000001,
2.497024302598634,
1.441657788670921
],
[
1.937704,
1.6427897641804184e-17,
6.04366187624107
],
[
1.4799310635020119e-15,
3.8654943397432016,
-2.23174427780514
],
[
1.4799310635020117e-15,
3.8654943397432016,
2.2317444071948596
],
[
2.9598621270040234e-15,
7.730988679486403,
1.2938971938325494e-7
],
[
5.22693892456149e-16,
1.365246214865223,
2.3646759853661177
],
[
5.226938924561491e-16,
1.365246214865223,
6.562292503355408
],
[
1.9144713822295997e-15,
5.0004885187672805,
4.463484305202009
],
[
2.437168234547875e-15,
6.3657424646211815,
2.0988128290236
],
[
1.0453907447744241e-15,
2.730500160719123,
0.000004509187710045429
],
[
2.4371682345478747e-15,
6.365742464621181,
-2.0988036889656887
]
] |
[
[
3.875408,
0,
2.373003001295023e-16
],
[
2.9598621270040234e-15,
7.730988679486403,
-4.46348855561028
],
[
0,
0,
8.92697737
]
] |
[
70,
70,
70,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.55203
| 0
| 0
| 191
| 191
|
[
"Ga",
"Ni",
"Yb"
] |
mp-865547
|
mp-865547
|
Pm2CuSi
|
# generated using pymatgen
data_Pm2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06732094
_cell_length_b 5.06732094
_cell_length_c 5.06732094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuSi
_chemical_formula_sum 'Pm2 Cu1 Si1'
_cell_volume 92.00686572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.75000000 0.75000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16627400
_cell_length_b 7.16627400
_cell_length_c 7.16627400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuSi
_chemical_formula_sum 'Pm8 Cu4 Si4'
_cell_volume 368.02746262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4628095543896134,
1.0343625554933669,
2.533660469999999
],
[
4.388428663168841,
3.1030876664801035,
7.600981409999998
],
[
0,
0,
0
],
[
2.9256191087792276,
2.0687251109867355,
5.067320939999998
]
] |
[
[
4.388428663168842,
0,
2.5336604699999996
],
[
1.462809554389613,
4.137450221973471,
2.533660469999999
],
[
0,
0,
5.067320939999999
]
] |
[
61,
61,
29,
14
] |
[
1,
1,
1
] | -0.365595
| 0
| 0
| 225
| 225
|
[
"Pm",
"Cu",
"Si"
] |
mp-755060
|
mp-755060
|
Cs2O
|
# generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29176400
_cell_length_b 6.97733200
_cell_length_c 7.33987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O
_chemical_formula_sum 'Cs4 O2'
_cell_volume 219.79301410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22163000 0.85767900 1
Cs Cs1 1 0.00000000 0.27837000 0.35767900 1
Cs Cs2 1 0.00000000 0.72163000 0.64232100 1
Cs Cs3 1 0.50000000 0.77837000 0.14232100 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29176400
_cell_length_b 6.97733200
_cell_length_c 7.33987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O
_chemical_formula_sum 'Cs4 O2'
_cell_volume 219.79301410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22163000 0.85767900 1.0
Cs Cs1 1 0.00000000 0.27837000 0.35767900 1.0
Cs Cs2 1 0.00000000 0.72163000 0.64232100 1.0
Cs Cs3 1 0.50000000 0.77837000 0.14232100 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.145882,
1.5463860911599998,
6.295256650125
],
[
-1.1893034367045595e-16,
1.94227990884,
2.625319150125
],
[
-3.0830802134896407e-16,
5.03505209116,
4.714555849875
],
[
2.1458819999999994,
5.43094590884,
1.0446183498750006
],
[
0,
0,
0
],
[
2.145882,
3.488666,
3.6699375000000005
]
] |
[
[
4.291764,
0,
2.6279475226479206e-16
],
[
-4.2723836501942e-16,
6.977332,
4.2723836501942e-16
],
[
0,
0,
7.339875
]
] |
[
55,
55,
55,
55,
8,
8
] |
[
1,
1,
1
] | -1.117235
| 0.2837
| 0.071177
| 58
| 58
|
[
"Cs",
"O"
] |
mp-1105496
|
mp-1105496
|
Rb2Hg3Se4
|
# generated using pymatgen
data_Rb2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09803534
_cell_length_b 10.09803534
_cell_length_c 10.09803534
_cell_angle_alpha 141.33898665
_cell_angle_beta 107.09110464
_cell_angle_gamma 85.71327975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg3Se4
_chemical_formula_sum 'Rb4 Hg6 Se8'
_cell_volume 593.85388850
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.12031300 0.77085000 0.89116300 1
Rb Rb1 1 0.87968700 0.22915000 0.10883700 1
Rb Rb2 1 0.62031300 0.72915000 0.34946300 1
Rb Rb3 1 0.37968700 0.27085000 0.65053700 1
Hg Hg4 1 0.25000000 0.75000000 0.50000000 1
Hg Hg5 1 0.75000000 0.25000000 0.50000000 1
Hg Hg6 1 0.91427100 0.75000000 0.16427100 1
Hg Hg7 1 0.58572900 0.75000000 0.83572900 1
Hg Hg8 1 0.08572900 0.25000000 0.83572900 1
Hg Hg9 1 0.41427100 0.25000000 0.16427100 1
Se Se10 1 0.23257500 0.64014800 0.14530800 1
Se Se11 1 0.49484000 0.08726700 0.85469200 1
Se Se12 1 0.00516000 0.85985200 0.59242700 1
Se Se13 1 0.26742500 0.41273300 0.40757300 1
Se Se14 1 0.76742500 0.35985200 0.85469200 1
Se Se15 1 0.50516000 0.91273300 0.14530800 1
Se Se16 1 0.99484000 0.14014800 0.40757300 1
Se Se17 1 0.73257500 0.58726700 0.59242700 1
|
# generated using pymatgen
data_Rb2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68524000
_cell_length_b 12.00017201
_cell_length_c 14.80488801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg3Se4
_chemical_formula_sum 'Rb8 Hg12 Se16'
_cell_volume 1187.70777849
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.22915000 0.87968700 0.00000000 1.0
Rb Rb1 1 0.77085000 0.12031300 0.00000000 1.0
Rb Rb2 1 0.27085000 0.37968700 0.00000000 1.0
Rb Rb3 1 0.72915000 0.62031300 0.00000000 1.0
Rb Rb4 1 0.72915000 0.37968700 0.50000000 1.0
Rb Rb5 1 0.27085000 0.62031300 0.50000000 1.0
Rb Rb6 1 0.77085000 0.87968700 0.50000000 1.0
Rb Rb7 1 0.22915000 0.12031300 0.50000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.75000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.25000000 1.0
Hg Hg10 1 0.50000000 0.33572900 0.25000000 1.0
Hg Hg11 1 0.50000000 0.66427100 0.25000000 1.0
Hg Hg12 1 0.50000000 0.66427100 0.75000000 1.0
Hg Hg13 1 0.50000000 0.33572900 0.75000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.25000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.75000000 1.0
Hg Hg16 1 0.00000000 0.83572900 0.75000000 1.0
Hg Hg17 1 0.00000000 0.16427100 0.75000000 1.0
Hg Hg18 1 0.00000000 0.16427100 0.25000000 1.0
Hg Hg19 1 0.00000000 0.83572900 0.25000000 1.0
Se Se20 1 0.22355950 0.63113250 0.86370750 1.0
Se Se21 1 0.77644050 0.36886750 0.86370750 1.0
Se Se22 1 0.77644050 0.63113250 0.63629250 1.0
Se Se23 1 0.22355950 0.36886750 0.63629250 1.0
Se Se24 1 0.77644050 0.36886750 0.13629250 1.0
Se Se25 1 0.22355950 0.63113250 0.13629250 1.0
Se Se26 1 0.22355950 0.36886750 0.36370750 1.0
Se Se27 1 0.77644050 0.63113250 0.36370750 1.0
Se Se28 1 0.72355950 0.13113250 0.36370750 1.0
Se Se29 1 0.27644050 0.86886750 0.36370750 1.0
Se Se30 1 0.27644050 0.13113250 0.13629250 1.0
Se Se31 1 0.72355950 0.86886750 0.13629250 1.0
Se Se32 1 0.27644050 0.86886750 0.63629250 1.0
Se Se33 1 0.72355950 0.13113250 0.63629250 1.0
Se Se34 1 0.72355950 0.86886750 0.86370750 1.0
Se Se35 1 0.27644050 0.13113250 0.86370750 1.0
|
[
[
1.7464944339112694,
1.1216023428077362,
9.747259313518944
],
[
7.063123963500784,
8.200767997951251,
5.531434328362124
],
[
3.2601829253343713,
5.78278751318723,
6.274386263108453
],
[
5.549435472077682,
3.5395828275717585,
9.004307378772614
],
[
6.60721379805904,
6.991777755569242,
11.4590202314108
],
[
2.202404599353014,
2.3305925851897467,
3.8196734104702683
],
[
5.767468318893013,
3.861987683436565,
3.7548347987507014
],
[
4.945699394504102,
0.7991974869429275,
6.097439210534341
],
[
3.0421500785190405,
5.460382657322422,
11.523858843130366
],
[
3.863919002907953,
8.52317285381606,
9.181254431346728
],
[
1.8140479648568701,
4.70928860133781,
9.441779337303513
],
[
5.957812451959608,
7.154220058756966,
8.79523549567993
],
[
4.436028193428308,
6.829335452381517,
13.133363175616264
],
[
7.912608067300288,
9.274266909800671,
12.252775728698989
],
[
6.995570432555184,
4.613081739421177,
5.836914304577555
],
[
2.8518059454524454,
2.1681502820020224,
6.483458146201138
],
[
4.373590203983746,
2.493034888377472,
2.1453304662648045
],
[
0.8970103301117673,
0.048103430958316165,
3.0259179131820795
]
] |
[
[
6.308358514691087,
0,
2.212927188344507
],
[
2.5012598827209667,
9.322370340758988,
2.967731112603823
],
[
0,
0,
10.098035340932737
]
] |
[
37,
37,
37,
37,
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.789985
| 1.0617
| 0
| 72
| 72
|
[
"Hg",
"Rb",
"Se"
] |
mp-1080463
|
mp-1080463
|
HfPOs
|
# generated using pymatgen
data_HfPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42649035
_cell_length_b 6.42649035
_cell_length_c 3.84574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPOs
_chemical_formula_sum 'Hf3 P3 Os3'
_cell_volume 137.54950925
_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
Hf Hf0 1 0.41604900 0.41604900 0.50000000 1
Hf Hf1 1 0.58395100 0.00000000 0.50000000 1
Hf Hf2 1 0.00000000 0.58395100 0.50000000 1
P P3 1 0.66666700 0.33333300 0.00000000 1
P P4 1 0.33333300 0.66666700 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
Os Os6 1 0.75188200 0.75188200 0.00000000 1
Os Os7 1 0.24811800 0.00000000 0.00000000 1
Os Os8 1 0.00000000 0.24811800 0.00000000 1
|
# generated using pymatgen
data_HfPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42649035
_cell_length_b 6.42649035
_cell_length_c 3.84574700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPOs
_chemical_formula_sum 'Hf3 P3 Os3'
_cell_volume 137.54951427
_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
Hf Hf0 1 0.41604900 0.41604900 0.50000000 1.0
Hf Hf1 1 0.58395100 0.00000000 0.50000000 1.0
Hf Hf2 1 0.00000000 0.58395100 0.50000000 1.0
P P3 1 0.66666667 0.33333333 0.00000000 1.0
P P4 1 0.33333333 0.66666667 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.75188200 0.75188200 0.00000000 1.0
Os Os7 1 0.24811800 0.00000000 0.00000000 1.0
Os Os8 1 0.00000000 0.24811800 0.00000000 1.0
|
[
[
1.9228735000000012,
3.249981450501,
4.5501128204487085
],
[
1.9228735000000008,
2.3155222484412064,
1.3368675868979971
],
[
1.9228735,
3.28541300338789e-16,
3.7527554663728497
],
[
7.102637751844095e-16,
1.855167899647402,
3.2132452912398506
],
[
1.4205275503688194e-15,
3.710335799294805,
2.3247970248096088e-7
],
[
1.9228735,
0,
1.177420438470134e-16
],
[
5.28687682113616e-16,
1.3809016467741422,
5.629226470192948
],
[
1.6021036434396127e-15,
4.1846020521680645,
2.415981470865306
],
[
1.7268531891288505e-32,
1.0855123694096665e-17,
1.5945279326613002
]
] |
[
[
3.845747,
0,
2.354840876940268e-16
],
[
2.1307913255532288e-15,
5.565503698942207,
-3.2132448262804454
],
[
0,
0,
6.42649035
]
] |
[
72,
72,
72,
15,
15,
15,
76,
76,
76
] |
[
1,
1,
1
] | -0.882798
| 0
| 0
| 189
| 189
|
[
"Hf",
"Os",
"P"
] |
mp-6037
|
mp-6037
|
Ba2SmSbO6
|
# generated using pymatgen
data_Ba2SmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09760946
_cell_length_b 6.09760946
_cell_length_c 6.09760946
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmSbO6
_chemical_formula_sum 'Ba2 Sm1 Sb1 O6'
_cell_volume 160.31118277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73396400 0.73396400 0.26603600 1
O O5 1 0.73396400 0.26603600 0.73396400 1
O O6 1 0.26603600 0.73396400 0.26603600 1
O O7 1 0.73396400 0.26603600 0.26603600 1
O O8 1 0.26603600 0.26603600 0.73396400 1
O O9 1 0.26603600 0.73396400 0.73396400 1
|
# generated using pymatgen
data_Ba2SmSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62332200
_cell_length_b 8.62332200
_cell_length_c 8.62332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmSbO6
_chemical_formula_sum 'Ba8 Sm4 Sb4 O24'
_cell_volume 641.24473026
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.73396400 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.23396400 1.0
O O18 1 0.00000000 0.50000000 0.76603600 1.0
O O19 1 0.00000000 0.26603600 0.00000000 1.0
O O20 1 0.76603600 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.73396400 0.00000000 1.0
O O22 1 0.73396400 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.73396400 1.0
O O24 1 0.00000000 0.00000000 0.26603600 1.0
O O25 1 0.00000000 0.76603600 0.50000000 1.0
O O26 1 0.76603600 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.23396400 0.50000000 1.0
O O28 1 0.23396400 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.73396400 1.0
O O30 1 0.50000000 0.50000000 0.26603600 1.0
O O31 1 0.50000000 0.26603600 0.50000000 1.0
O O32 1 0.26603600 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.73396400 0.50000000 1.0
O O34 1 0.23396400 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.23396400 1.0
O O36 1 0.50000000 0.00000000 0.76603600 1.0
O O37 1 0.50000000 0.76603600 0.00000000 1.0
O O38 1 0.26603600 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.23396400 0.00000000 1.0
|
[
[
5.280684694716314,
3.734007956941918,
9.14641419
],
[
1.7602282315721047,
1.2446693189806397,
3.0488047300000014
],
[
0,
0,
0
],
[
3.520456463144209,
2.4893386379612785,
6.09760946
],
[
5.167776615030352,
3.654169888145225,
6.09760946
],
[
4.34411653908728,
1.3245073877773341,
4.6709883603005595
],
[
2.696796387201137,
3.654169888145224,
7.52423055969944
],
[
2.696796387201137,
3.654169888145224,
4.6709883603005595
],
[
1.8731363112580655,
1.3245073877773337,
6.097609460000001
],
[
4.34411653908728,
1.3245073877773341,
7.52423055969944
]
] |
[
[
5.280684694716314,
0,
3.0488047299999996
],
[
1.7602282315721043,
4.978677275922557,
3.0488047300000005
],
[
0,
0,
6.09760946
]
] |
[
56,
56,
62,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.040723
| 3.6097
| 0
| 225
| 225
|
[
"Ba",
"O",
"Sb",
"Sm"
] |
mp-16237
|
mp-16237
|
La(SiAg)2
|
# generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16969739
_cell_length_b 6.16969739
_cell_length_c 6.16969739
_cell_angle_alpha 139.00592022
_cell_angle_beta 139.00592022
_cell_angle_gamma 59.36582492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAg)2
_chemical_formula_sum 'La1 Si2 Ag2'
_cell_volume 100.06716005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.60955900 0.60955900 0.00000000 1
Si Si2 1 0.39044100 0.39044100 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32075000
_cell_length_b 4.32075000
_cell_length_c 10.72021000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAg)2
_chemical_formula_sum 'La2 Si4 Ag4'
_cell_volume 200.13432002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.50000000 0.50000000 0.89044100 1.0
Si Si3 1 0.00000000 0.00000000 0.60955900 1.0
Si Si4 1 0.00000000 0.00000000 0.39044100 1.0
Si Si5 1 0.50000000 0.50000000 0.10955900 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag8 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.122255853581635,
2.442802221390825,
-0.49257215641719
],
[
1.359369146757356,
1.5646888030888806,
3.6363706439004364
],
[
0.5876164847963927,
3.005618268359779,
1.5718992438761432
],
[
2.8940085155425987,
1.0018727561199263,
1.571899243607104
]
] |
[
[
4.047204530915702,
0,
-1.512949451527416
],
[
-0.5655795305767105,
4.007491024479705,
-1.5129494509893373
],
[
0,
0,
6.1696973900000005
]
] |
[
57,
14,
14,
47,
47
] |
[
1,
1,
1
] | -0.439476
| 0
| 0.001765
| 139
| 139
|
[
"Ag",
"La",
"Si"
] |
mp-1218442
|
mp-1218442
|
Sr3Ir2O7
|
# generated using pymatgen
data_Sr3Ir2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99753148
_cell_length_b 3.99753148
_cell_length_c 10.71263385
_cell_angle_alpha 80.30441358
_cell_angle_beta 80.30441358
_cell_angle_gamma 93.08849199
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ir2O7
_chemical_formula_sum 'Sr3 Ir2 O7'
_cell_volume 165.73824948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.69487800 0.69487800 0.63003700 1
Sr Sr2 1 0.30512200 0.30512200 0.36996300 1
Ir Ir3 1 0.10251300 0.10251300 0.80335300 1
Ir Ir4 1 0.89748700 0.89748700 0.19664700 1
O O5 1 0.19595300 0.19595300 0.60802500 1
O O6 1 0.80404700 0.80404700 0.39197500 1
O O7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.60998500 0.17045900 0.80553900 1
O O9 1 0.17045900 0.60998500 0.80553900 1
O O10 1 0.39001500 0.82954100 0.19446100 1
O O11 1 0.82954100 0.39001500 0.19446100 1
|
# generated using pymatgen
data_Sr3Ir2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49895800
_cell_length_b 5.80366200
_cell_length_c 10.71263385
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.17357397
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ir2O7
_chemical_formula_sum 'Sr6 Ir4 O14'
_cell_volume 331.47649928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.69487800 0.00000000 0.36996300 1.0
Sr Sr2 1 0.30512200 0.00000000 0.63003700 1.0
Sr Sr3 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.19487800 0.50000000 0.36996300 1.0
Sr Sr5 1 0.80512200 0.50000000 0.63003700 1.0
Ir Ir6 1 0.10251300 0.00000000 0.19664700 1.0
Ir Ir7 1 0.89748700 0.00000000 0.80335300 1.0
Ir Ir8 1 0.60251300 0.50000000 0.19664700 1.0
Ir Ir9 1 0.39748700 0.50000000 0.80335300 1.0
O O10 1 0.19595300 0.00000000 0.39197500 1.0
O O11 1 0.80404700 0.00000000 0.60802500 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.39022200 0.78023700 0.19446100 1.0
O O14 1 0.39022200 0.21976300 0.19446100 1.0
O O15 1 0.60977800 0.21976300 0.80553900 1.0
O O16 1 0.60977800 0.78023700 0.80553900 1.0
O O17 1 0.69595300 0.50000000 0.39197500 1.0
O O18 1 0.30404700 0.50000000 0.60802500 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
O O20 1 0.89022200 0.28023700 0.19446100 1.0
O O21 1 0.89022200 0.71976300 0.19446100 1.0
O O22 1 0.10977800 0.71976300 0.80553900 1.0
O O23 1 0.10977800 0.28023700 0.80553900 1.0
|
[
[
1.8034531107492435,
1.9631459861572513,
10.039395786584173
],
[
1.100546440116061,
1.1979980591765453,
6.338516204181322
],
[
2.506359781382425,
2.7282939131379567,
3.027641518987025
],
[
3.237151444014012,
3.5237960033566256,
7.39758172165729
],
[
0.3697547774844743,
0.4024959689578765,
1.9685760015110563
],
[
2.900122126677194,
3.1569232814635586,
5.430919106295641
],
[
0.7067840948212928,
0.7693686908509435,
3.935238616872707
],
[
0,
0,
0
],
[
1.2601540501647102,
3.2570201690057448,
7.808392839227998
],
[
3.138670073701098,
1.5313127635822408,
7.808392839227997
],
[
2.3467521713337764,
0.6692718033087575,
1.5577648839403488
],
[
0.468236147797389,
2.394979208732262,
1.5577648839403488
]
] |
[
[
3.940432519858588,
0,
-0.6732380634158261
],
[
-0.333526298360101,
3.9262919723145027,
-0.673238063415826
],
[
0,
0,
10.71263385
]
] |
[
38,
38,
38,
77,
77,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.155943
| 0
| 0.071919
| 12
| 12
|
[
"Ir",
"O",
"Sr"
] |
mp-1224069
|
mp-1224069
|
HoFe11Re
|
# generated using pymatgen
data_HoFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68646200
_cell_length_b 6.42591583
_cell_length_c 6.42591583
_cell_angle_alpha 97.98705331
_cell_angle_beta 111.38625337
_cell_angle_gamma 68.61374663
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe11Re
_chemical_formula_sum 'Ho1 Fe11 Re1'
_cell_volume 167.77912306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00428300 0.99571700 0.00428300 1
Fe Fe1 1 0.50043900 0.99887500 0.50002400 1
Fe Fe2 1 0.00071000 0.99887500 0.50002400 1
Fe Fe3 1 0.50043900 0.49997600 0.00112500 1
Fe Fe4 1 0.00071000 0.49997600 0.00112500 1
Fe Fe5 1 0.72665500 0.77334500 0.22665500 1
Fe Fe6 1 0.27257000 0.22743000 0.77257000 1
Fe Fe7 1 0.49864200 0.77745900 0.77474400 1
Fe Fe8 1 0.49864200 0.22525600 0.22254100 1
Fe Fe9 1 0.35950200 0.64049800 0.35950200 1
Fe Fe10 1 0.99931100 0.35970200 0.35832300 1
Fe Fe11 1 0.99931100 0.64167700 0.64029800 1
Re Re12 1 0.63878700 0.36121300 0.63878700 1
|
# generated using pymatgen
data_HoFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68646200
_cell_length_b 8.43265600
_cell_length_c 8.49099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe11Re
_chemical_formula_sum 'Ho2 Fe22 Re2'
_cell_volume 335.55824577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.49571700 1.0
Ho Ho1 1 0.00000000 0.00000000 0.99571700 1.0
Fe Fe2 1 0.74986450 0.25055050 0.24942550 1.0
Fe Fe3 1 0.25013550 0.25055050 0.24942550 1.0
Fe Fe4 1 0.74986450 0.74944950 0.24942550 1.0
Fe Fe5 1 0.25013550 0.74944950 0.24942550 1.0
Fe Fe6 1 0.00000000 0.50000000 0.27334500 1.0
Fe Fe7 1 0.00000000 0.50000000 0.72743000 1.0
Fe Fe8 1 0.50000000 0.22389850 0.00135750 1.0
Fe Fe9 1 0.50000000 0.77610150 0.00135750 1.0
Fe Fe10 1 0.50000000 0.50000000 0.14049800 1.0
Fe Fe11 1 0.00000000 0.64098750 0.00068950 1.0
Fe Fe12 1 0.00000000 0.35901250 0.00068950 1.0
Fe Fe13 1 0.24986450 0.75055050 0.74942550 1.0
Fe Fe14 1 0.75013550 0.75055050 0.74942550 1.0
Fe Fe15 1 0.24986450 0.24944950 0.74942550 1.0
Fe Fe16 1 0.75013550 0.24944950 0.74942550 1.0
Fe Fe17 1 0.50000000 0.00000000 0.77334500 1.0
Fe Fe18 1 0.50000000 0.00000000 0.22743000 1.0
Fe Fe19 1 0.00000000 0.72389850 0.50135750 1.0
Fe Fe20 1 0.00000000 0.27610150 0.50135750 1.0
Fe Fe21 1 0.00000000 0.00000000 0.64049800 1.0
Fe Fe22 1 0.50000000 0.14098750 0.50068950 1.0
Fe Fe23 1 0.50000000 0.85901250 0.50068950 1.0
Re Re24 1 0.50000000 0.50000000 0.86121300 1.0
Re Re25 1 0.00000000 0.00000000 0.36121300 1.0
|
[
[
6.55128576829835,
5.957679986170669,
2.5490176453534756
],
[
2.1962662915379068,
5.976575268059325,
4.0289605432233495
],
[
4.3793330405951245,
5.976575268059325,
4.883890162822526
],
[
3.2773013317189896,
2.9915096445733744,
1.2685325539679313
],
[
5.460368080776207,
2.9915096445733744,
2.1234621735671086
],
[
3.8808665784337766,
4.627160155852673,
2.942026372571046
],
[
2.6815312459750973,
1.3607833945335828,
6.004531714915523
],
[
4.866943738399931,
4.651775478743722,
6.849983695849868
],
[
1.6997117603691985,
1.3477756862289794,
2.085689559206184
],
[
5.7708956023189595,
3.8322958388601798,
4.541745607036637
],
[
3.5873621270880367,
2.1522073102955583,
3.691496282037504
],
[
2.9763670049188984,
3.8393501572093647,
5.251675160468402
],
[
0.793558545640617,
2.1612480863987122,
4.399561653855254
]
] |
[
[
4.363768335676498,
0,
1.708932997513702
],
[
2.19692687040781,
5.983306487858166,
0.8160576282831369
],
[
0,
0,
6.425915101231266
]
] |
[
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] |
[
1,
1,
1
] | -0.022703
| 0
| 0.01875
| 44
| 44
|
[
"Fe",
"Ho",
"Re"
] |
mp-1187946
|
mp-1187946
|
ZnAg3
|
# generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11761206
_cell_length_b 5.11761206
_cell_length_c 5.11761206
_cell_angle_alpha 133.62248156
_cell_angle_beta 133.62248156
_cell_angle_gamma 67.67825445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn1 Ag3'
_cell_volume 69.04352657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03023800
_cell_length_b 4.03023800
_cell_length_c 8.50142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn2 Ag6'
_cell_volume 138.08705333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag3 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.6085340980709,
0.9104350053193195,
0.9718531541037724
],
[
0.4163111213163983,
2.7313050159579597,
0.9718531541729216
],
[
1.5124226096936493,
1.8208700106386393,
-1.5869528758616527
]
] |
[
[
3.7046455864481507,
0,
-1.586952875930802
],
[
-0.6798003670608523,
3.6417400212772795,
-1.5869528757925038
],
[
0,
0,
5.11761206
]
] |
[
30,
47,
47,
47
] |
[
1,
1,
1
] | -0.021068
| 0
| 0.007273
| 139
| 139
|
[
"Ag",
"Zn"
] |
mp-1009657
|
mp-1009657
|
CaN2
|
# generated using pymatgen
data_CaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93234019
_cell_length_b 3.93234019
_cell_length_c 3.93234019
_cell_angle_alpha 125.14577322
_cell_angle_beta 125.14577322
_cell_angle_gamma 81.29672246
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaN2
_chemical_formula_sum 'Ca1 N2'
_cell_volume 39.15444664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
N N1 1 0.60529100 0.60529100 0.00000000 1
N N2 1 0.39470900 0.39470900 0.00000000 1
|
# generated using pymatgen
data_CaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62262800
_cell_length_b 3.62262800
_cell_length_c 5.96710400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaN2
_chemical_formula_sum 'Ca2 N4'
_cell_volume 78.30889343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
N N2 1 0.50000000 0.50000000 0.89470900 1.0
N N3 1 0.00000000 0.00000000 0.60529100 1.0
N N4 1 0.00000000 0.00000000 0.39470900 1.0
N N5 1 0.50000000 0.50000000 0.10529100 1.0
|
[
[
0,
0,
0
],
[
1.4221222795267965,
1.8743660547170797,
-1.191962938055771
],
[
0.9273629755435686,
1.222270199113028,
1.7869942965245715
]
] |
[
[
3.2154355977140874,
0,
-1.6686544159772667
],
[
-0.8659503426437225,
3.096636253830108,
-1.6686544155539327
],
[
0,
0,
3.93234019
]
] |
[
20,
7,
7
] |
[
1,
1,
1
] | -0.742505
| 0
| 0
| 139
| 139
|
[
"Ca",
"N"
] |
mvc-16758
|
mvc-16758
|
Li(MnS2)2
|
# generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88710129
_cell_length_b 6.88710129
_cell_length_c 6.88710129
_cell_angle_alpha 119.91003869
_cell_angle_beta 119.83433077
_cell_angle_gamma 90.22153793
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MnS2)2
_chemical_formula_sum 'Li2 Mn4 S8'
_cell_volume 231.43491360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1
S S6 1 0.75943900 0.27713700 0.01769900 1
S S7 1 0.22247700 0.74167200 0.48080500 1
S S8 1 0.75943900 0.74174000 0.48230100 1
S S9 1 0.23913200 0.25832800 0.98080500 1
S S10 1 0.24056100 0.25826000 0.51769900 1
S S11 1 0.77752300 0.25832800 0.51919500 1
S S12 1 0.76086800 0.74167200 0.01919500 1
S S13 1 0.24056100 0.72286300 0.98230100 1
|
# generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89646400
_cell_length_b 6.90434000
_cell_length_c 9.72098401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MnS2)2
_chemical_formula_sum 'Li4 Mn8 S16'
_cell_volume 462.86982809
_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 0.25000000 0.25000000 0.25000000 1.0
Li Li2 1 0.25000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.75000000 0.25000000 0.75000000 1.0
S S12 1 0.76769850 0.25000000 0.50943850 1.0
S S13 1 0.50000000 0.98080500 0.24167200 1.0
S S14 1 0.23230150 0.25000000 0.50943850 1.0
S S15 1 0.50000000 0.48080500 0.75832800 1.0
S S16 1 0.26769850 0.25000000 0.99056150 1.0
S S17 1 0.00000000 0.51919500 0.25832800 1.0
S S18 1 0.00000000 0.01919500 0.74167200 1.0
S S19 1 0.73230150 0.25000000 0.99056150 1.0
S S20 1 0.26769850 0.75000000 0.00943850 1.0
S S21 1 0.00000000 0.48080500 0.74167200 1.0
S S22 1 0.73230150 0.75000000 0.00943850 1.0
S S23 1 0.00000000 0.98080500 0.25832800 1.0
S S24 1 0.76769850 0.75000000 0.49056150 1.0
S S25 1 0.50000000 0.01919500 0.75832800 1.0
S S26 1 0.50000000 0.51919500 0.24167200 1.0
S S27 1 0.23230150 0.75000000 0.49056150 1.0
|
[
[
2.0017243628022836,
5.629013959184136,
-0.01726028932469248
],
[
-0.9831776936280225,
5.629013959184136,
-1.7437201508502207
],
[
-0.9831776936280225,
5.629013959184136,
1.6998304941497793
],
[
1.0008621814011418,
2.814506979592068,
1.7131451778376539
],
[
-1.984039875029164,
2.814506979592068,
3.4302359613121265
],
[
-1.9840398750291641,
2.814506979592068,
-0.013314683687874477
],
[
4.834673875671459,
1.4603801235428147,
1.7281298536358565
],
[
2.0643513862182,
1.468423984490488,
3.318013566125614
],
[
2.0610869771484444,
1.4603857525567732,
0.12389641783752176
],
[
-0.9866430065290782,
1.562180840994659,
1.7058148378420244
],
[
-0.059362614346159435,
4.168628206627362,
3.302393937837785
],
[
-0.06262702341591607,
4.160589974693648,
0.10827678954969358
],
[
2.9883673693313617,
4.066833118189478,
1.7204755178332827
],
[
-2.8329495128691757,
4.168633835641322,
1.6981605020394508
]
] |
[
[
5.969804112860612,
0,
-3.434181566948944
],
[
-3.9680797500583287,
5.629013959184136,
-0.02662936737574886
],
[
0,
0,
6.88710129
]
] |
[
3,
3,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.006025
| 0
| 0.019791
| 74
| 74
|
[
"Li",
"Mn",
"S"
] |
mp-1182001
|
mp-1182001
|
Ca3V2O8
|
# generated using pymatgen
data_Ca3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63223898
_cell_length_b 5.63223898
_cell_length_c 7.13919667
_cell_angle_alpha 66.71465558
_cell_angle_beta 66.71465558
_cell_angle_gamma 59.44545380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3V2O8
_chemical_formula_sum 'Ca3 V2 O8'
_cell_volume 173.64738956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80509100 0.80509100 0.59084000 1
Ca Ca1 1 0.19490900 0.19490900 0.40916000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.59405000 0.59405000 0.21420300 1
V V4 1 0.40595000 0.40595000 0.78579700 1
O O5 1 0.73799900 0.22467800 0.30527300 1
O O6 1 0.67821800 0.67821800 0.94468700 1
O O7 1 0.26382600 0.26382600 0.70137000 1
O O8 1 0.22467800 0.73799900 0.30527300 1
O O9 1 0.26200100 0.77532200 0.69472700 1
O O10 1 0.77532200 0.26200100 0.69472700 1
O O11 1 0.32178200 0.32178200 0.05531300 1
O O12 1 0.73617400 0.73617400 0.29863000 1
|
# generated using pymatgen
data_Ca3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78246599
_cell_length_b 5.58496400
_cell_length_c 7.13919667
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.07772828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3V2O8
_chemical_formula_sum 'Ca6 V4 O16'
_cell_volume 347.29477843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19490900 0.00000000 0.59084000 1.0
Ca Ca1 1 0.80509100 0.00000000 0.40916000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.69490900 0.50000000 0.59084000 1.0
Ca Ca4 1 0.30509100 0.50000000 0.40916000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.90595000 0.50000000 0.21420300 1.0
V V7 1 0.09405000 0.50000000 0.78579700 1.0
V V8 1 0.40595000 0.00000000 0.21420300 1.0
V V9 1 0.59405000 0.00000000 0.78579700 1.0
O O10 1 0.01866150 0.24333950 0.30527300 1.0
O O11 1 0.32178200 0.00000000 0.94468700 1.0
O O12 1 0.23617400 0.50000000 0.70137000 1.0
O O13 1 0.01866150 0.75666050 0.30527300 1.0
O O14 1 0.98133850 0.75666050 0.69472700 1.0
O O15 1 0.98133850 0.24333950 0.69472700 1.0
O O16 1 0.67821800 0.00000000 0.05531300 1.0
O O17 1 0.76382600 0.50000000 0.29863000 1.0
O O18 1 0.51866150 0.74333950 0.30527300 1.0
O O19 1 0.82178200 0.50000000 0.94468700 1.0
O O20 1 0.73617400 0.00000000 0.70137000 1.0
O O21 1 0.51866150 0.25666050 0.30527300 1.0
O O22 1 0.48133850 0.25666050 0.69472700 1.0
O O23 1 0.48133850 0.74333950 0.69472700 1.0
O O24 1 0.17821800 0.50000000 0.05531300 1.0
O O25 1 0.26382600 0.00000000 0.29863000 1.0
|
[
[
5.808336161946494,
3.783864671792896,
7.747667400908107
],
[
1.4220496241920866,
0.9520162558332661,
3.7911279675406124
],
[
0,
0,
0
],
[
4.302836599791178,
2.8306218227993725,
4.152732087285568
],
[
2.9275491863474024,
1.9052591048267873,
7.38606328116315
],
[
2.6854299437016897,
3.4669016330687294,
4.293054591940421
],
[
4.946976019711236,
3.3097982550565876,
9.772744188368975
],
[
2.9680250636502534,
3.651260005819361,
7.290903596428477
],
[
5.323578044875517,
3.466901633068731,
5.415182719493547
],
[
4.54495584243689,
1.26897929455743,
7.245740776508297
],
[
1.9068077412630637,
1.26897929455743,
6.123612648955173
],
[
2.283409766427344,
1.4260826725695717,
1.7660511800797427
],
[
4.262360722488326,
1.0846209218067986,
4.247891772020241
]
] |
[
[
5.139373026184057,
0,
2.1860164060171403
],
[
2.0910127599545234,
4.73588092762616,
2.218380807004424
],
[
0,
0,
7.134398155427154
]
] |
[
20,
20,
20,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.9737
| 3.502
| 0.037071
| 12
| 12
|
[
"Ca",
"O",
"V"
] |
mp-556101
|
mp-556101
|
BaCoF4
|
# generated using pymatgen
data_BaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72645598
_cell_length_b 7.72645598
_cell_length_c 6.00806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.24513247
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoF4
_chemical_formula_sum 'Ba2 Co2 F8'
_cell_volume 188.76325611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14753600 0.85246400 0.04419700 1
Ba Ba1 1 0.85246400 0.14753600 0.54419700 1
Co Co2 1 0.58617300 0.41382700 0.49784100 1
Co Co3 1 0.41382700 0.58617300 0.99784100 1
F F4 1 0.07591500 0.92408500 0.48292100 1
F F5 1 0.92408500 0.07591500 0.98292100 1
F F6 1 0.53064000 0.46936000 0.17467200 1
F F7 1 0.46936000 0.53064000 0.67467200 1
F F8 1 0.30057100 0.69942900 0.80735000 1
F F9 1 0.69942900 0.30057100 0.30735000 1
F F10 1 0.33768500 0.66231500 0.27541900 1
F F11 1 0.66231500 0.33768500 0.77541900 1
|
# generated using pymatgen
data_BaCoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22761400
_cell_length_b 14.86337000
_cell_length_c 6.00806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoF4
_chemical_formula_sum 'Ba4 Co4 F16'
_cell_volume 377.52651243
_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 0.85246400 0.04419700 1.0
Ba Ba1 1 0.50000000 0.64753600 0.54419700 1.0
Ba Ba2 1 0.50000000 0.35246400 0.04419700 1.0
Ba Ba3 1 0.00000000 0.14753600 0.54419700 1.0
Co Co4 1 0.50000000 0.91382700 0.49784100 1.0
Co Co5 1 0.00000000 0.58617300 0.99784100 1.0
Co Co6 1 0.00000000 0.41382700 0.49784100 1.0
Co Co7 1 0.50000000 0.08617300 0.99784100 1.0
F F8 1 0.00000000 0.92408500 0.48292100 1.0
F F9 1 0.50000000 0.57591500 0.98292100 1.0
F F10 1 0.50000000 0.96936000 0.17467200 1.0
F F11 1 0.00000000 0.53064000 0.67467200 1.0
F F12 1 0.00000000 0.69942900 0.80735000 1.0
F F13 1 0.50000000 0.80057100 0.30735000 1.0
F F14 1 0.00000000 0.66231500 0.27541900 1.0
F F15 1 0.50000000 0.83768500 0.77541900 1.0
F F16 1 0.50000000 0.42408500 0.48292100 1.0
F F17 1 0.00000000 0.07591500 0.98292100 1.0
F F18 1 0.00000000 0.46936000 0.17467200 1.0
F F19 1 0.50000000 0.03064000 0.67467200 1.0
F F20 1 0.50000000 0.19942900 0.80735000 1.0
F F21 1 0.00000000 0.30057100 0.30735000 1.0
F F22 1 0.50000000 0.16231500 0.27541900 1.0
F F23 1 0.00000000 0.33768500 0.77541900 1.0
|
[
[
0.5999296012128496,
0.265538581396,
2.109221806317781
],
[
3.466397269604101,
3.269572581396,
4.460641798853168
],
[
2.383571020847384,
2.9910625811880003,
0.6536605601984112
],
[
1.6827558499695663,
5.995096581188,
5.916203044972537
],
[
0.3086952043980687,
2.9014222066279998,
1.0853051013082513
],
[
3.7576316664188822,
5.905456206628,
5.484558503862696
],
[
2.157755690730306,
1.049441253696,
-0.14025695532488808
],
[
1.9085711800866443,
4.053475253696001,
6.710120560495836
],
[
1.2222199338883222,
4.8506136998,
4.297059074034418
],
[
2.844106936928629,
1.8465796998,
2.272804531136532
],
[
1.3731375893718218,
1.6547360804920004,
4.827652679118452
],
[
2.6931892814451293,
4.658770080492,
1.7422109260524978
]
] |
[
[
4.066326870816949,
0,
-1.1565923748290519
],
[
9.661710231597408e-16,
6.008068,
3.67888062262982e-16
],
[
0,
0,
7.72645598
]
] |
[
56,
56,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.256498
| 0
| 0.001304
| 36
| 36
|
[
"Ba",
"Co",
"F"
] |
mp-684690
|
mp-684690
|
Sc2Se3
|
# generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69216731
_cell_length_b 6.69216731
_cell_length_c 6.65871513
_cell_angle_alpha 80.07740351
_cell_angle_beta 80.07740351
_cell_angle_gamma 119.21120879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc4 Se6'
_cell_volume 244.72536066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91187300 0.08812700 0.75000000 1
Sc Sc1 1 0.08812700 0.91187300 0.25000000 1
Sc Sc2 1 0.74702000 0.25298000 0.25000000 1
Sc Sc3 1 0.25298000 0.74702000 0.75000000 1
Se Se4 1 0.67282400 0.84744400 0.50223500 1
Se Se5 1 0.32717600 0.15255600 0.49776500 1
Se Se6 1 0.00000000 0.50000000 0.50000000 1
Se Se7 1 0.15255600 0.32717600 0.99776500 1
Se Se8 1 0.84744400 0.67282400 0.00223500 1
Se Se9 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77179600
_cell_length_b 11.54483400
_cell_length_c 6.65871513
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.91237764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc8 Se12'
_cell_volume 489.45072152
_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 0.50000000 0.58812700 0.75000000 1.0
Sc Sc1 1 0.50000000 0.41187300 0.25000000 1.0
Sc Sc2 1 0.50000000 0.75298000 0.25000000 1.0
Sc Sc3 1 0.50000000 0.24702000 0.75000000 1.0
Sc Sc4 1 0.00000000 0.08812700 0.75000000 1.0
Sc Sc5 1 0.00000000 0.91187300 0.25000000 1.0
Sc Sc6 1 0.00000000 0.25298000 0.25000000 1.0
Sc Sc7 1 0.00000000 0.74702000 0.75000000 1.0
Se Se8 1 0.23986600 0.08731000 0.50223500 1.0
Se Se9 1 0.76013400 0.91269000 0.49776500 1.0
Se Se10 1 0.75000000 0.25000000 0.50000000 1.0
Se Se11 1 0.76013400 0.08731000 0.99776500 1.0
Se Se12 1 0.23986600 0.91269000 0.00223500 1.0
Se Se13 1 0.75000000 0.75000000 0.00000000 1.0
Se Se14 1 0.73986600 0.58731000 0.50223500 1.0
Se Se15 1 0.26013400 0.41269000 0.49776500 1.0
Se Se16 1 0.25000000 0.75000000 0.50000000 1.0
Se Se17 1 0.26013400 0.58731000 0.99776500 1.0
Se Se18 1 0.73986600 0.41269000 0.00223500 1.0
Se Se19 1 0.25000000 0.25000000 0.00000000 1.0
|
[
[
1.4862583856905873,
0.4913333403388308,
5.527732106075838
],
[
3.330829608958521,
5.083953919398036,
-3.248959810849341
],
[
4.478635954107155,
1.4104361709682325,
3.3123945496372387
],
[
0.338452040541954,
4.164851088768634,
-1.0336222544107418
],
[
1.7886291654900082,
4.724743736540448,
1.16377216103762
],
[
3.0284588291591,
0.8505435231964174,
1.115000134188878
],
[
2.4085439973245544,
2.787643629868433,
4.485469802613249
],
[
-0.5552882991202096,
1.824100184491669,
-0.05018486586873818
],
[
5.372376293769318,
3.751187075245198,
2.3289571610952358
],
[
6.559110364212351,
0,
2.1986698619100635
]
] |
[
[
6.559110364212351,
0,
-1.1474137930899366
],
[
-1.7420223695632424,
5.575287259736867,
-3.265981221683566
],
[
0,
0,
6.69216731
]
] |
[
21,
21,
21,
21,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.955704
| 1.0528
| 0.033756
| 15
| 15
|
[
"Sc",
"Se"
] |
mp-997006
|
mp-997006
|
AgPtO2
|
# generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13920000
_cell_length_b 6.33739000
_cell_length_c 6.44602046
_cell_angle_alpha 62.29895931
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPtO2
_chemical_formula_sum 'Ag2 Pt2 O4'
_cell_volume 113.54116577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.50000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.76629000 0.63163000 1
O O5 1 0.50000000 0.08521000 0.77168000 1
O O6 1 0.50000000 0.91479000 0.22832000 1
O O7 1 0.00000000 0.23371000 0.36837000 1
|
# generated using pymatgen
data_AgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33739000
_cell_length_b 3.13920000
_cell_length_c 6.44602046
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.70104069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPtO2
_chemical_formula_sum 'Ag2 Pt2 O4'
_cell_volume 113.54116579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.23371000 0.00000000 0.63163000 1.0
O O5 1 0.91479000 0.50000000 0.77168000 1.0
O O6 1 0.08521000 0.50000000 0.22832000 1.0
O O7 1 0.76629000 0.00000000 0.36837000 1.0
|
[
[
3.1392,
2.805515600751602,
4.973026835789639
],
[
3.1392,
2.805515600751602,
1.750016605789639
],
[
1.5696,
0,
3.2230102299999994
],
[
0,
0,
0
],
[
-8.029728018447869e-17,
1.3113541021033137,
3.3829932233213924
],
[
1.5695999999999999,
5.132915232823116,
2.2793053935900067
],
[
1.5696,
0.47811596868008743,
1.2207278179892698
],
[
-2.632792898573626e-16,
4.29967709939989,
0.11703998825788413
]
] |
[
[
3.1392,
0,
1.9222056159416857e-16
],
[
-3.435765700418413e-16,
5.611031201503204,
-2.9459872484207223
],
[
0,
0,
6.44602046
]
] |
[
47,
47,
78,
78,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.675184
| 0.4146
| 0.019825
| 10
| 10
|
[
"Ag",
"Pt",
"O"
] |
mp-11694
|
mp-11694
|
Cs2Pd3Se4
|
# generated using pymatgen
data_Cs2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34521082
_cell_length_b 8.15787542
_cell_length_c 6.55304216
_cell_angle_alpha 78.03787277
_cell_angle_beta 58.64843975
_cell_angle_gamma 43.31368747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pd3Se4
_chemical_formula_sum 'Cs2 Pd3 Se4'
_cell_volume 279.88075600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84814900 0.84814900 0.15185100 1
Cs Cs1 1 0.15185100 0.15185100 0.84814900 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1
Se Se5 1 0.77642800 0.44043500 0.55956500 1
Se Se6 1 0.44043500 0.77642800 0.22357200 1
Se Se7 1 0.22357200 0.55956500 0.44043500 1
Se Se8 1 0.55956500 0.22357200 0.77642800 1
|
# generated using pymatgen
data_Cs2Pd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65737600
_cell_length_b 11.28932199
_cell_length_c 14.89574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pd3Se4
_chemical_formula_sum 'Cs8 Pd12 Se16'
_cell_volume 1119.52302298
_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 0.00000000 0.15185100 1.0
Cs Cs1 1 0.50000000 0.00000000 0.34814900 1.0
Cs Cs2 1 0.00000000 0.50000000 0.65185100 1.0
Cs Cs3 1 0.50000000 0.50000000 0.84814900 1.0
Cs Cs4 1 0.50000000 0.00000000 0.65185100 1.0
Cs Cs5 1 0.00000000 0.00000000 0.84814900 1.0
Cs Cs6 1 0.50000000 0.50000000 0.15185100 1.0
Cs Cs7 1 0.00000000 0.50000000 0.34814900 1.0
Pd Pd8 1 0.25000000 0.25000000 0.00000000 1.0
Pd Pd9 1 0.25000000 0.75000000 0.00000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.50000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.50000000 1.0
Pd Pd13 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.75000000 0.25000000 0.50000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.50000000 1.0
Pd Pd16 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd17 1 0.75000000 0.75000000 0.00000000 1.0
Pd Pd18 1 0.75000000 0.25000000 0.00000000 1.0
Pd Pd19 1 0.00000000 0.50000000 0.00000000 1.0
Se Se20 1 0.00000000 0.16799650 0.39156850 1.0
Se Se21 1 0.00000000 0.83200350 0.39156850 1.0
Se Se22 1 0.50000000 0.83200350 0.10843150 1.0
Se Se23 1 0.50000000 0.16799650 0.10843150 1.0
Se Se24 1 0.00000000 0.66799650 0.89156850 1.0
Se Se25 1 0.00000000 0.33200350 0.89156850 1.0
Se Se26 1 0.50000000 0.33200350 0.60843150 1.0
Se Se27 1 0.50000000 0.66799650 0.60843150 1.0
Se Se28 1 0.50000000 0.16799650 0.89156850 1.0
Se Se29 1 0.50000000 0.83200350 0.89156850 1.0
Se Se30 1 0.00000000 0.83200350 0.60843150 1.0
Se Se31 1 0.00000000 0.16799650 0.60843150 1.0
Se Se32 1 0.50000000 0.66799650 0.39156850 1.0
Se Se33 1 0.50000000 0.33200350 0.39156850 1.0
Se Se34 1 0.00000000 0.33200350 0.10843150 1.0
Se Se35 1 0.00000000 0.66799650 0.10843150 1.0
|
[
[
2.4437123988474263,
4.538996498584877,
3.376371820621432
],
[
0.4375176666804778,
0.8126533867358353,
2.0650699083953468
],
[
3.2053708276601816,
2.0598597922434061e-16,
-0.6791084238818942
],
[
-1.7647557948962307,
2.6758249426603564,
-0.6791084216097175
],
[
1.4406150327639509,
2.6758249426603564,
-1.3582168454916117
],
[
3.4229588849068366,
2.3570539172412284,
0.11637751118856537
],
[
0.08310337632164332,
4.15517081715979,
0.11637751271543667
],
[
-0.541728819378934,
2.994595968079484,
5.325064217828211
],
[
2.798126689206259,
1.1964790681609223,
5.32506421630134
]
] |
[
[
6.410741655320364,
0,
-1.3582168477637886
],
[
-3.5295115897924614,
5.351649885320713,
-1.358216843219435
],
[
0,
0,
8.15787542
]
] |
[
55,
55,
46,
46,
46,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.953809
| 1.1455
| 0
| 69
| 69
|
[
"Cs",
"Pd",
"Se"
] |
mp-11711
|
mp-11711
|
Gd(BO2)3
|
# generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38318034
_cell_length_b 6.38318034
_cell_length_c 6.31488571
_cell_angle_alpha 62.52406210
_cell_angle_beta 62.52406210
_cell_angle_gamma 79.33556629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BO2)3
_chemical_formula_sum 'Gd2 B6 O12'
_cell_volume 202.40261212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29125600 0.70874400 0.75000000 1
Gd Gd1 1 0.70874400 0.29125600 0.25000000 1
B B2 1 0.29357000 0.16334200 0.90913500 1
B B3 1 0.83665800 0.70643000 0.59086500 1
B B4 1 0.72408500 0.27591500 0.75000000 1
B B5 1 0.27591500 0.72408500 0.25000000 1
B B6 1 0.70643000 0.83665800 0.09086500 1
B B7 1 0.16334200 0.29357000 0.40913500 1
O O8 1 0.51242700 0.28101100 0.70632900 1
O O9 1 0.71693100 0.08141200 0.99542700 1
O O10 1 0.91858800 0.28306900 0.50457300 1
O O11 1 0.28306900 0.91858800 0.00457300 1
O O12 1 0.29761900 0.11515500 0.48894600 1
O O13 1 0.88484500 0.70238100 0.01105400 1
O O14 1 0.70238100 0.88484500 0.51105400 1
O O15 1 0.11515500 0.29761900 0.98894600 1
O O16 1 0.48757300 0.71898900 0.29367100 1
O O17 1 0.28101100 0.51242700 0.20632900 1
O O18 1 0.08141200 0.71693100 0.49542700 1
O O19 1 0.71898900 0.48757300 0.79367100 1
|
# generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82701600
_cell_length_b 8.14921600
_cell_length_c 6.31488571
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.82533405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BO2)3
_chemical_formula_sum 'Gd4 B12 O24'
_cell_volume 404.80522460
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.70874400 0.25000000 1.0
Gd Gd1 1 0.00000000 0.29125600 0.75000000 1.0
Gd Gd2 1 0.50000000 0.20874400 0.25000000 1.0
Gd Gd3 1 0.50000000 0.79125600 0.75000000 1.0
B B4 1 0.72845600 0.43488600 0.09086500 1.0
B B5 1 0.27154400 0.43488600 0.40913500 1.0
B B6 1 0.00000000 0.27591500 0.25000000 1.0
B B7 1 0.00000000 0.72408500 0.75000000 1.0
B B8 1 0.27154400 0.56511400 0.90913500 1.0
B B9 1 0.72845600 0.56511400 0.59086500 1.0
B B10 1 0.22845600 0.93488600 0.09086500 1.0
B B11 1 0.77154400 0.93488600 0.40913500 1.0
B B12 1 0.50000000 0.77591500 0.25000000 1.0
B B13 1 0.50000000 0.22408500 0.75000000 1.0
B B14 1 0.77154400 0.06511400 0.90913500 1.0
B B15 1 0.22845600 0.06511400 0.59086500 1.0
O O16 1 0.89671900 0.38429200 0.29367100 1.0
O O17 1 0.89917150 0.18224050 0.00457300 1.0
O O18 1 0.10082850 0.18224050 0.49542700 1.0
O O19 1 0.10082850 0.81775950 0.99542700 1.0
O O20 1 0.70638700 0.40876800 0.51105400 1.0
O O21 1 0.29361300 0.40876800 0.98894600 1.0
O O22 1 0.29361300 0.59123200 0.48894600 1.0
O O23 1 0.70638700 0.59123200 0.01105400 1.0
O O24 1 0.10328100 0.61570800 0.70632900 1.0
O O25 1 0.89671900 0.61570800 0.79367100 1.0
O O26 1 0.89917150 0.81775950 0.50457300 1.0
O O27 1 0.10328100 0.38429200 0.20632900 1.0
O O28 1 0.39671900 0.88429200 0.29367100 1.0
O O29 1 0.39917150 0.68224050 0.00457300 1.0
O O30 1 0.60082850 0.68224050 0.49542700 1.0
O O31 1 0.60082850 0.31775950 0.99542700 1.0
O O32 1 0.20638700 0.90876800 0.51105400 1.0
O O33 1 0.79361300 0.90876800 0.98894600 1.0
O O34 1 0.79361300 0.09123200 0.48894600 1.0
O O35 1 0.20638700 0.09123200 0.01105400 1.0
O O36 1 0.60328100 0.11570800 0.70632900 1.0
O O37 1 0.39671900 0.11570800 0.79367100 1.0
O O38 1 0.39917150 0.31775950 0.50457300 1.0
O O39 1 0.60328100 0.88429200 0.20632900 1.0
|
[
[
4.989846291596385,
1.648407434623631,
7.053239680099085
],
[
3.317927430923995,
4.01124398757413,
3.424727557206837
],
[
5.887675204004229,
1.6615038680145966,
4.03821949379905
],
[
5.573686442336991,
4.7351926395931345,
7.219079280569807
],
[
6.160725613970537,
4.098068700042066,
4.801693287837556
],
[
2.147048108549842,
1.5615827221556955,
5.676273949468367
],
[
2.420098518516149,
3.998147554183164,
6.439747743506872
],
[
2.734087280183388,
0.9244587826046267,
3.2588879567361158
],
[
5.343482155548181,
2.9001581993225316,
4.456963925547966
],
[
7.51640112792986,
4.057579553767663,
4.26675556943977
],
[
5.3118624211992005,
5.198887880613796,
4.362054522118506
],
[
0.7913725945905183,
1.6020718684300983,
6.211211667866151
],
[
3.544479212786844,
1.6844197966230752,
2.511179825223417
],
[
2.455593985028321,
5.007914262674578,
5.560853811643405
],
[
4.763294509733534,
3.9752316255746853,
7.966787412082505
],
[
5.852179737492057,
0.6517371595231831,
4.917113425662517
],
[
2.9642915669721974,
2.759493222875229,
6.021003311757957
],
[
1.9161627191152095,
1.590424305803215,
4.204005335630809
],
[
2.995911301321178,
0.46076354158396404,
6.115912715187417
],
[
6.391611003405169,
4.069227116394545,
6.273961901675113
]
] |
[
[
5.602596106477662,
0,
2.913537093987915
],
[
2.7051776160427154,
5.6596514221977605,
1.1812498033180072
],
[
0,
0,
6.38318034
]
] |
[
64,
64,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.153361
| 2.7679
| 0.022015
| 15
| 15
|
[
"B",
"Gd",
"O"
] |
mp-1210094
|
mp-1210094
|
NaAs4IO6
|
# generated using pymatgen
data_NaAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35787041
_cell_length_b 5.35787041
_cell_length_c 9.19891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000502
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAs4IO6
_chemical_formula_sum 'Na1 As4 I1 O6'
_cell_volume 228.69231894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.33333300 0.66666700 0.28486700 1
As As2 1 0.66666700 0.33333300 0.71513300 1
As As3 1 0.66666700 0.33333300 0.28486700 1
As As4 1 0.33333300 0.66666700 0.71513300 1
I I5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.50000000 0.00000000 0.17578100 1
O O7 1 0.50000000 0.00000000 0.82421900 1
O O8 1 0.00000000 0.50000000 0.17578100 1
O O9 1 0.00000000 0.50000000 0.82421900 1
O O10 1 0.50000000 0.50000000 0.17578100 1
O O11 1 0.50000000 0.50000000 0.82421900 1
|
# generated using pymatgen
data_NaAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35787041
_cell_length_b 5.35787041
_cell_length_c 9.19891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAs4IO6
_chemical_formula_sum 'Na1 As4 I1 O6'
_cell_volume 228.69233079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.33333333 0.66666667 0.28486700 1.0
As As2 1 0.66666667 0.33333333 0.71513300 1.0
As As3 1 0.66666667 0.33333333 0.28486700 1.0
As As4 1 0.33333333 0.66666667 0.71513300 1.0
I I5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.17578100 1.0
O O7 1 0.50000000 0.00000000 0.82421900 1.0
O O8 1 0.00000000 0.50000000 0.17578100 1.0
O O9 1 0.00000000 0.50000000 0.82421900 1.0
O O10 1 0.50000000 0.50000000 0.17578100 1.0
O O11 1 0.50000000 0.50000000 0.82421900 1.0
|
[
[
0,
0,
0
],
[
2.678935001729698,
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6.5784469655620015
],
[
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3.093368001735402,
2.6204670344380006
],
[
-2.420089129416029e-15,
3.093368001735402,
6.5784469655620015
],
[
2.678935001729698,
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2.620467034438001
],
[
0,
0,
4.599457
],
[
1.3394675008648476,
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],
[
1.3394675008648476,
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],
[
-1.3394675008648504,
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7.581919698166001
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[
-1.3394675008648504,
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1.6169943018339998
],
[
2.678935001729698,
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7.5819196981660015
],
[
2.678935001729698,
5.309423126723928e-16,
1.6169943018340005
]
] |
[
[
5.357870003459397,
0,
1.5177610456570265e-15
],
[
-2.678935001729701,
4.640052002603102,
3.280749423926409e-16
],
[
0,
0,
9.198914
]
] |
[
11,
33,
33,
33,
33,
53,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.596549
| 2.4551
| 0.004295
| 191
| 191
|
[
"As",
"I",
"Na",
"O"
] |
mp-1182164
|
mp-1182164
|
BaO6
|
# generated using pymatgen
data_BaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31749873
_cell_length_b 6.31749873
_cell_length_c 6.52719428
_cell_angle_alpha 88.90049331
_cell_angle_beta 88.90049331
_cell_angle_gamma 104.77988154
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO6
_chemical_formula_sum 'Ba2 O12'
_cell_volume 251.76160139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18244500 0.81755500 0.75000000 1
Ba Ba1 1 0.81755500 0.18244500 0.25000000 1
O O2 1 0.92684700 0.77012500 0.13364400 1
O O3 1 0.22987500 0.07315300 0.36635600 1
O O4 1 0.07315300 0.22987500 0.86635600 1
O O5 1 0.77012500 0.92684700 0.63364400 1
O O6 1 0.78686300 0.59826200 0.07039700 1
O O7 1 0.40173800 0.21313700 0.42960300 1
O O8 1 0.21313700 0.40173800 0.92960300 1
O O9 1 0.59826200 0.78686300 0.57039700 1
O O10 1 0.90514000 0.47541800 0.55497800 1
O O11 1 0.52458200 0.09486000 0.94502200 1
O O12 1 0.09486000 0.52458200 0.44502200 1
O O13 1 0.47541800 0.90514000 0.05497800 1
|
# generated using pymatgen
data_BaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71094000
_cell_length_b 10.00922400
_cell_length_c 6.52719428
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.80181684
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaO6
_chemical_formula_sum 'Ba4 O24'
_cell_volume 503.52320286
_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 0.31755500 0.75000000 1.0
Ba Ba1 1 0.50000000 0.68244500 0.25000000 1.0
Ba Ba2 1 0.00000000 0.81755500 0.75000000 1.0
Ba Ba3 1 0.00000000 0.18244500 0.25000000 1.0
O O4 1 0.15151400 0.92163900 0.13364400 1.0
O O5 1 0.84848600 0.92163900 0.36635600 1.0
O O6 1 0.84848600 0.07836100 0.86635600 1.0
O O7 1 0.15151400 0.07836100 0.63364400 1.0
O O8 1 0.30743750 0.90569950 0.07039700 1.0
O O9 1 0.69256250 0.90569950 0.42960300 1.0
O O10 1 0.69256250 0.09430050 0.92960300 1.0
O O11 1 0.30743750 0.09430050 0.57039700 1.0
O O12 1 0.30972100 0.78513900 0.55497800 1.0
O O13 1 0.69027900 0.78513900 0.94502200 1.0
O O14 1 0.69027900 0.21486100 0.44502200 1.0
O O15 1 0.30972100 0.21486100 0.05497800 1.0
O O16 1 0.65151400 0.42163900 0.13364400 1.0
O O17 1 0.34848600 0.42163900 0.36635600 1.0
O O18 1 0.34848600 0.57836100 0.86635600 1.0
O O19 1 0.65151400 0.57836100 0.63364400 1.0
O O20 1 0.80743750 0.40569950 0.07039700 1.0
O O21 1 0.19256250 0.40569950 0.42960300 1.0
O O22 1 0.19256250 0.59430050 0.92960300 1.0
O O23 1 0.80743750 0.59430050 0.57039700 1.0
O O24 1 0.80972100 0.28513900 0.55497800 1.0
O O25 1 0.19027900 0.28513900 0.94502200 1.0
O O26 1 0.19027900 0.71486100 0.44502200 1.0
O O27 1 0.80972100 0.71486100 0.05497800 1.0
|
[
[
4.869438606214567,
1.114114242614342,
4.774170274930799
],
[
-0.1673599291236388,
4.9924616713013155,
1.5105731349307991
],
[
0.09098159809638814,
1.403749138211362,
0.8355856512181703
],
[
3.368198777825807,
5.659861566084985,
2.185560618643428
],
[
4.61109707899454,
4.702826775704296,
5.449157758643428
],
[
1.3338798992651217,
0.4467143478306722,
4.099182791218169
],
[
0.6977364852399928,
2.453243594504649,
0.38495640634098527
],
[
2.508624535754636,
4.805038643351416,
2.6361898635206136
],
[
4.004342191850935,
3.6533323194110094,
5.899787003520613
],
[
2.193454141336293,
1.3015372705642423,
3.6485535463409855
],
[
-0.24764250241483474,
3.203399806073704,
3.547357101175704
],
[
1.5417711547815347,
5.527306122721618,
6.000983448685894
],
[
4.949721179505763,
2.903176107841954,
2.7373863086858945
],
[
3.160307522309393,
0.5792697911940395,
0.2837599611757043
]
] |
[
[
6.3163355355335495,
0,
-0.12122543506920053
],
[
-1.6142568584426218,
6.106575913915657,
-0.12122543506920053
],
[
0,
0,
6.52719428
]
] |
[
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.875161
| 0
| 0.062543
| 15
| 15
|
[
"Ba",
"O"
] |
mp-862378
|
mp-862378
|
Sc2TcAu
|
# generated using pymatgen
data_Sc2TcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67912780
_cell_length_b 4.67912780
_cell_length_c 4.67912780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAu
_chemical_formula_sum 'Sc2 Tc1 Au1'
_cell_volume 72.44021400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2TcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61728599
_cell_length_b 6.61728599
_cell_length_c 6.61728599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAu
_chemical_formula_sum 'Sc8 Tc4 Au4'
_cell_volume 289.76085532
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.052243542353993,
2.8653688878179038,
7.0186917
],
[
1.3507478474513304,
0.9551229626059666,
2.3395638999999995
],
[
0,
0,
0
],
[
2.701495694902661,
1.9102459252119353,
4.6791278
]
] |
[
[
4.052243542353993,
0,
2.3395638999999995
],
[
1.3507478474513304,
3.8204918504238714,
2.3395639
],
[
0,
0,
4.6791278
]
] |
[
21,
21,
43,
79
] |
[
1,
1,
1
] | -0.507293
| 0
| 0.053096
| 225
| 225
|
[
"Sc",
"Tc",
"Au"
] |
mp-9582
|
mp-9582
|
Yb(ZnP)2
|
# generated using pymatgen
data_Yb(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03363802
_cell_length_b 4.03363802
_cell_length_c 6.76379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000032
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(ZnP)2
_chemical_formula_sum 'Yb1 Zn2 P2'
_cell_volume 95.30485802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.66666700 0.33333300 0.36360600 1
Zn Zn2 1 0.33333300 0.66666700 0.63639400 1
P P3 1 0.66666700 0.33333300 0.74098900 1
P P4 1 0.33333300 0.66666700 0.25901100 1
|
# generated using pymatgen
data_Yb(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03363802
_cell_length_b 4.03363802
_cell_length_c 6.76379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(ZnP)2
_chemical_formula_sum 'Yb1 Zn2 P2'
_cell_volume 95.30485836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.36360600 1.0
Zn Zn2 1 0.33333333 0.66666667 0.63639400 1.0
P P3 1 0.66666667 0.33333333 0.74098900 1.0
P P4 1 0.33333333 0.66666667 0.25901100 1.0
|
[
[
0,
0,
0
],
[
-2.9543704518926727e-16,
2.3288220004151894,
4.304439828018
],
[
2.0168190002450532,
1.1644110002075947,
2.459357171982001
],
[
-2.9543704518926727e-16,
2.3288220004151894,
1.7518978247670005
],
[
2.0168190002450532,
1.1644110002075947,
5.011899175233001
]
] |
[
[
4.0336380004901065,
0,
1.142636649540386e-15
],
[
-2.0168190002450532,
3.4932330006227845,
2.469890945056034e-16
],
[
0,
0,
6.763797
]
] |
[
70,
30,
30,
15,
15
] |
[
1,
1,
1
] | -0.74524
| 0.8599
| 0
| 164
| 164
|
[
"Yb",
"Zn",
"P"
] |
mp-1218842
|
mp-1218842
|
Sr2Fe2O5
|
# generated using pymatgen
data_Sr2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84925827
_cell_length_b 8.84925827
_cell_length_c 5.63601564
_cell_angle_alpha 71.82551070
_cell_angle_beta 71.82551070
_cell_angle_gamma 126.71088568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Fe2O5
_chemical_formula_sum 'Sr4 Fe4 O10'
_cell_volume 254.21679372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41182200 0.12628800 0.96540700 1
Sr Sr1 1 0.58817800 0.87371200 0.03459300 1
Sr Sr2 1 0.87371200 0.58817800 0.03459300 1
Sr Sr3 1 0.12628800 0.41182200 0.96540700 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1
Fe Fe6 1 0.81412100 0.81412100 0.51208200 1
Fe Fe7 1 0.18587900 0.18587900 0.48791800 1
O O8 1 0.75405700 0.24594300 0.00000000 1
O O9 1 0.24121200 0.75878800 0.50000000 1
O O10 1 0.75878800 0.24121200 0.50000000 1
O O11 1 0.24594300 0.75405700 0.00000000 1
O O12 1 0.39636100 0.17757300 0.47596200 1
O O13 1 0.60363900 0.82242700 0.52403800 1
O O14 1 0.82242700 0.60363900 0.52403800 1
O O15 1 0.17757300 0.39636100 0.47596200 1
O O16 1 0.84471900 0.84471900 0.83056900 1
O O17 1 0.15528100 0.15528100 0.16943100 1
|
# generated using pymatgen
data_Sr2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93697600
_cell_length_b 15.81903599
_cell_length_c 5.63601564
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.06919815
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Fe2O5
_chemical_formula_sum 'Sr8 Fe8 O20'
_cell_volume 508.43358666
_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 0.76905500 0.35723300 0.03459300 1.0
Sr Sr1 1 0.73094500 0.14276700 0.96540700 1.0
Sr Sr2 1 0.23094500 0.35723300 0.96540700 1.0
Sr Sr3 1 0.26905500 0.14276700 0.03459300 1.0
Sr Sr4 1 0.26905500 0.85723300 0.03459300 1.0
Sr Sr5 1 0.23094500 0.64276700 0.96540700 1.0
Sr Sr6 1 0.73094500 0.85723300 0.96540700 1.0
Sr Sr7 1 0.76905500 0.64276700 0.03459300 1.0
Fe Fe8 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.50000000 1.0
Fe Fe10 1 0.81412100 0.00000000 0.48791800 1.0
Fe Fe11 1 0.18587900 0.00000000 0.51208200 1.0
Fe Fe12 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe13 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe14 1 0.31412100 0.50000000 0.48791800 1.0
Fe Fe15 1 0.68587900 0.50000000 0.51208200 1.0
O O16 1 0.00000000 0.24594300 0.00000000 1.0
O O17 1 0.50000000 0.25878800 0.50000000 1.0
O O18 1 0.00000000 0.24121200 0.50000000 1.0
O O19 1 0.50000000 0.25405700 0.00000000 1.0
O O20 1 0.78696700 0.39060600 0.52403800 1.0
O O21 1 0.71303300 0.10939400 0.47596200 1.0
O O22 1 0.21303300 0.39060600 0.47596200 1.0
O O23 1 0.28696700 0.10939400 0.52403800 1.0
O O24 1 0.84471900 0.00000000 0.16943100 1.0
O O25 1 0.15528100 0.00000000 0.83056900 1.0
O O26 1 0.50000000 0.74594300 0.00000000 1.0
O O27 1 0.00000000 0.75878800 0.50000000 1.0
O O28 1 0.50000000 0.74121200 0.50000000 1.0
O O29 1 0.00000000 0.75405700 0.00000000 1.0
O O30 1 0.28696700 0.89060600 0.52403800 1.0
O O31 1 0.21303300 0.60939400 0.47596200 1.0
O O32 1 0.71303300 0.89060600 0.47596200 1.0
O O33 1 0.78696700 0.60939400 0.52403800 1.0
O O34 1 0.34471900 0.50000000 0.16943100 1.0
O O35 1 0.65528100 0.50000000 0.83056900 1.0
|
[
[
2.915409113611342,
3.1554375964393144,
4.168137960847091
],
[
1.7263304842903897,
2.209328845758991,
1.1217492265225377
],
[
0.40095600994311636,
0.6775056244523389,
5.933800737497957
],
[
4.240783587958615,
4.687260817745966,
-0.6439135501283278
],
[
-0.35655049412428597,
2.6823832210991525,
3.523913813777919
],
[
2.677420293075152,
3.664078520252461e-16,
3.5456589149068964
],
[
3.4755250238316595,
0.9971974215093784,
-1.5193431211630253
],
[
1.1662145740700713,
4.367569020688927,
-2.040027961467346
],
[
1.1416033619267454,
1.3194267530935768,
3.4774238512218574
],
[
0.8446760129375075,
4.070720399142768,
2.7583258533996915
],
[
3.7970635849642242,
1.2940460430555372,
2.5315613339699383
],
[
3.5001362359749857,
4.045339689104728,
1.8124633361477702
],
[
0.2532344140725323,
3.2383822504021422,
5.601284398467234
],
[
4.388505183829199,
2.126384191796162,
-0.31139721109760465
],
[
3.3729482606834753,
0.9526376714404791,
5.444385702575409
],
[
1.2687913372182567,
4.4121287707578265,
-0.15449851520577984
],
[
1.6280499618538105,
0.8330462979109946,
-0.8505523078031156
],
[
3.013689636047921,
4.531720144287311,
-2.708818774827255
]
] |
[
[
5.354840586150304,
0,
-1.7579404401862089
],
[
-0.713100988248572,
5.364766442198306,
-1.8014306424441626
],
[
0,
0,
8.84925827
]
] |
[
38,
38,
38,
38,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.356177
| 0.7357
| 0.016639
| 12
| 12
|
[
"Fe",
"O",
"Sr"
] |
mp-1114604
|
mp-1114604
|
Rb2TlAsBr6
|
# generated using pymatgen
data_Rb2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18672109
_cell_length_b 8.18672109
_cell_length_c 8.18672109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsBr6
_chemical_formula_sum 'Rb2 Tl1 As1 Br6'
_cell_volume 387.98504603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76941900 0.23058100 0.23058100 1
Br Br5 1 0.23058100 0.23058100 0.76941900 1
Br Br6 1 0.23058100 0.76941900 0.76941900 1
Br Br7 1 0.23058100 0.76941900 0.23058100 1
Br Br8 1 0.76941900 0.23058100 0.76941900 1
Br Br9 1 0.76941900 0.76941900 0.23058100 1
|
# generated using pymatgen
data_Rb2TlAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57777200
_cell_length_b 11.57777200
_cell_length_c 11.57777200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsBr6
_chemical_formula_sum 'Rb8 Tl4 As4 Br24'
_cell_volume 1551.94018283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23058100 0.00000000 1.0
Br Br17 1 0.73058100 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76941900 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73058100 1.0
Br Br20 1 0.00000000 0.50000000 0.26941900 1.0
Br Br21 1 0.76941900 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73058100 0.50000000 1.0
Br Br23 1 0.73058100 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26941900 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23058100 1.0
Br Br26 1 0.00000000 0.00000000 0.76941900 1.0
Br Br27 1 0.76941900 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23058100 0.50000000 1.0
Br Br29 1 0.23058100 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76941900 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23058100 1.0
Br Br32 1 0.50000000 0.50000000 0.76941900 1.0
Br Br33 1 0.26941900 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73058100 0.00000000 1.0
Br Br35 1 0.23058100 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26941900 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73058100 1.0
Br Br38 1 0.50000000 0.00000000 0.26941900 1.0
Br Br39 1 0.26941900 0.50000000 0.00000000 1.0
|
[
[
2.3633028125459408,
1.6711074447484768,
4.0933605449999995
],
[
7.089908437637832,
5.01332233424543,
12.280081635000002
],
[
4.726605625091888,
3.342214889496953,
8.18672109
],
[
0,
0,
0
],
[
3.453168264185256,
5.143127276123714,
5.98106288065329
],
[
2.179730903278625,
1.5413025028701943,
8.18672109
],
[
6.000042985998519,
1.5413025028701952,
10.392379299346711
],
[
3.453168264185256,
5.143127276123714,
10.392379299346711
],
[
6.000042985998519,
1.5413025028701952,
5.9810628806532895
],
[
7.273480346905149,
5.143127276123713,
8.18672109
]
] |
[
[
7.089908437637832,
0,
4.093360545
],
[
2.363302812545944,
6.684429778993907,
4.093360545000001
],
[
0,
0,
8.18672109
]
] |
[
37,
37,
81,
33,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.376331
| 1.1354
| 0.010485
| 225
| 225
|
[
"As",
"Br",
"Rb",
"Tl"
] |
mp-1180036
|
mp-1180036
|
O2
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78945700
_cell_length_b 3.11704700
_cell_length_c 3.89225772
_cell_angle_alpha 71.35257255
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O4
_cell_volume 43.56151780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30587700 0.31870500 0.33296600 1
O O1 1 0.30587700 0.18129500 0.66703400 1
O O2 1 0.69412300 0.68129500 0.66703400 1
O O3 1 0.69412300 0.81870500 0.33296600 1
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11704700
_cell_length_b 3.78945700
_cell_length_c 3.89225772
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.64742745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O4
_cell_volume 43.56151780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31870500 0.30587700 0.66703400 1.0
O O1 1 0.18129500 0.30587700 0.33296600 1.0
O O2 1 0.68129500 0.69412300 0.33296600 1.0
O O3 1 0.81870500 0.69412300 0.66703400 1.0
|
[
[
0.9412680299675844,
1.159107738789,
2.278628911224699
],
[
0.5354393169011255,
1.159107738789,
1.1153006922133069
],
[
2.0121466637698355,
2.630349261211,
0.6169725756513121
],
[
2.4179753768362944,
2.630349261211,
1.780300794662705
]
] |
[
[
2.95341469373742,
0,
-0.9966562331239887
],
[
-2.320373192778266e-16,
3.789457,
2.320373192778266e-16
],
[
0,
0,
3.89225772
]
] |
[
8,
8,
8,
8
] |
[
1,
1,
1
] | 0.029974
| 0.6699
| 0.029974
| 13
| 13
|
[
"O"
] |
mp-977549
|
mp-977549
|
Zr2OsRu
|
# generated using pymatgen
data_Zr2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64909274
_cell_length_b 4.64909274
_cell_length_c 4.64909274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2OsRu
_chemical_formula_sum 'Zr2 Os1 Ru1'
_cell_volume 71.05417966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57481001
_cell_length_b 6.57481001
_cell_length_c 6.57481001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2OsRu
_chemical_formula_sum 'Zr8 Os4 Ru4'
_cell_volume 284.21671936
_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
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.026232417389802,
2.8469762449694347,
6.97363911
],
[
1.3420774724632671,
0.9489920816564779,
2.3245463699999993
],
[
2.6841549449265347,
1.897984163312957,
4.64909274
],
[
0,
0,
0
]
] |
[
[
4.026232417389803,
0,
2.3245463699999998
],
[
1.3420774724632663,
3.795968326625913,
2.32454637
],
[
0,
0,
4.6490927399999995
]
] |
[
40,
40,
76,
44
] |
[
1,
1,
1
] | -0.592779
| 0
| 0
| 225
| 225
|
[
"Zr",
"Os",
"Ru"
] |
mp-37808
|
mp-37808
|
Sc(TiN)9
|
# generated using pymatgen
data_Sc(TiN)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22843200
_cell_length_b 6.04335432
_cell_length_c 6.76975670
_cell_angle_alpha 77.18209478
_cell_angle_beta 75.01532398
_cell_angle_gamma 73.21759330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(TiN)9
_chemical_formula_sum 'Sc1 Ti9 N9'
_cell_volume 195.30941104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
Ti Ti1 1 0.89204300 0.60386600 0.18975400 1
Ti Ti2 1 0.10400600 0.89778800 0.79335000 1
Ti Ti3 1 0.89599400 0.10221200 0.20665000 1
Ti Ti4 1 0.10795700 0.39613400 0.81024600 1
Ti Ti5 1 0.31489400 0.70272600 0.39883900 1
Ti Ti6 1 0.30791400 0.19173900 0.39446000 1
Ti Ti7 1 0.68510600 0.29727400 0.60116100 1
Ti Ti8 1 0.50000000 0.50000000 0.00000000 1
Ti Ti9 1 0.69208600 0.80826100 0.60554000 1
N N10 1 0.80645900 0.69293900 0.89849300 1
N N11 1 0.80629700 0.20559500 0.89551200 1
N N12 1 0.19370300 0.79440500 0.10448800 1
N N13 1 0.00000000 0.00000000 0.50000000 1
N N14 1 0.39779300 0.10226100 0.69379900 1
N N15 1 0.19354100 0.30706100 0.10150700 1
N N16 1 0.59722600 0.40115700 0.30137700 1
N N17 1 0.40277400 0.59884300 0.69862300 1
N N18 1 0.60220700 0.89773900 0.30620100 1
|
# generated using pymatgen
data_Sc(TiN)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22843200
_cell_length_b 6.04335432
_cell_length_c 6.76975670
_cell_angle_alpha 77.18209478
_cell_angle_beta 75.01532398
_cell_angle_gamma 73.21759330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(TiN)9
_chemical_formula_sum 'Sc1 Ti9 N9'
_cell_volume 195.30941090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.89204300 0.60386600 0.18975400 1.0
Ti Ti2 1 0.10400600 0.89778800 0.79335000 1.0
Ti Ti3 1 0.89599400 0.10221200 0.20665000 1.0
Ti Ti4 1 0.10795700 0.39613400 0.81024600 1.0
Ti Ti5 1 0.31489400 0.70272600 0.39883900 1.0
Ti Ti6 1 0.30791400 0.19173900 0.39446000 1.0
Ti Ti7 1 0.68510600 0.29727400 0.60116100 1.0
Ti Ti8 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti9 1 0.69208600 0.80826100 0.60554000 1.0
N N10 1 0.80645900 0.69293900 0.89849300 1.0
N N11 1 0.80629700 0.20559500 0.89551200 1.0
N N12 1 0.19370300 0.79440500 0.10448800 1.0
N N13 1 0.00000000 0.00000000 0.50000000 1.0
N N14 1 0.39779300 0.10226100 0.69379900 1.0
N N15 1 0.19354100 0.30706100 0.10150700 1.0
N N16 1 0.59722600 0.40115700 0.30137700 1.0
N N17 1 0.40277400 0.59884300 0.69862300 1.0
N N18 1 0.60220700 0.89773900 0.30620100 1.0
|
[
[
2.5253196212721645,
0,
0.6759335063997131
],
[
5.379486640833422,
3.449406190005095,
3.3001378009499915
],
[
1.824849708284599,
5.128348813333246,
6.715086932754844
],
[
4.673294873186663,
0.5838558645341859,
2.7472744311121247
],
[
1.1186579406378399,
2.2627984878623373,
6.162223562916978
],
[
2.607615630444522,
4.014114744459069,
4.067909010183852
],
[
1.832705757909306,
1.0952524127296235,
3.343728703739162
],
[
3.8905289510267402,
1.698089933408363,
5.394452353683116
],
[
3.249072290735631,
2.856102338933716,
1.3463023319334844
],
[
4.665438823561956,
4.616952265137809,
6.1186326601278065
],
[
5.076166374953748,
3.9582093972767805,
8.101853733121404
],
[
4.369915129502448,
1.1744007207461546,
7.4280536361207705
],
[
2.1282294519688145,
4.537803957121278,
2.0343077277461985
],
[
0,
0,
3.38487835
],
[
2.1571322796734433,
0.5841357625634015,
5.371718836261641
],
[
1.4219782065175148,
1.7539952805906514,
1.3605076307455644
],
[
3.597049971515691,
2.2914908919592656,
3.3854653874513523
],
[
2.901094609955571,
3.4207137859081667,
6.076895976415617
],
[
4.341012301797819,
5.128068915304031,
4.090642527605329
]
] |
[
[
5.050639242544329,
0,
1.3518670127994261
],
[
1.447505338926933,
5.712204677867432,
1.3407376510675426
],
[
0,
0,
6.7697567
]
] |
[
21,
22,
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.85884
| 0
| 0
| 2
| 2
|
[
"N",
"Sc",
"Ti"
] |
mp-3938
|
mp-3938
|
ZrSiS
|
# generated using pymatgen
data_ZrSiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55580000
_cell_length_b 3.55580000
_cell_length_c 8.18008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiS
_chemical_formula_sum 'Zr2 Si2 S2'
_cell_volume 103.42667758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.73200100 1
Zr Zr1 1 0.50000000 0.00000000 0.26799900 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.50000000 0.00000000 0.62209600 1
S S5 1 0.00000000 0.50000000 0.37790400 1
|
# generated using pymatgen
data_ZrSiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55580000
_cell_length_b 3.55580000
_cell_length_c 8.18008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiS
_chemical_formula_sum 'Zr2 Si2 S2'
_cell_volume 103.42667758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.73200100 1.0
Zr Zr1 1 0.50000000 0.00000000 0.26799900 1.0
Si Si2 1 0.00000000 0.00000000 0.00000000 1.0
Si Si3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.50000000 0.00000000 0.62209600 1.0
S S5 1 0.00000000 0.50000000 0.37790400 1.0
|
[
[
-1.0886497721020397e-16,
1.7779,
5.987831864087
],
[
1.7779,
0,
2.1922551359130003
],
[
0,
0,
0
],
[
1.7779,
1.7779,
2.1772995442040794e-16
],
[
1.7779,
0,
5.0887994023520005
],
[
-1.0886497721020397e-16,
1.7779,
3.0912875976480003
]
] |
[
[
3.5558,
0,
2.1772995442040794e-16
],
[
-2.1772995442040794e-16,
3.5558,
2.1772995442040794e-16
],
[
0,
0,
8.180087
]
] |
[
40,
40,
14,
14,
16,
16
] |
[
1,
1,
1
] | -1.345066
| 0
| 0
| 129
| 129
|
[
"Zr",
"Si",
"S"
] |
mp-769466
|
mp-769466
|
Y2Ge2O7
|
# generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81447198
_cell_length_b 5.81447198
_cell_length_c 5.01658841
_cell_angle_alpha 82.60368337
_cell_angle_beta 82.60368337
_cell_angle_gamma 105.26249873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ge2O7
_chemical_formula_sum 'Y2 Ge2 O7'
_cell_volume 159.89675990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30626700 0.69373300 0.00000000 1
Y Y1 1 0.69373300 0.30626700 0.00000000 1
Ge Ge2 1 0.77122700 0.77122700 0.40921000 1
Ge Ge3 1 0.22877300 0.22877300 0.59079000 1
O O4 1 0.91800100 0.60205500 0.21280900 1
O O5 1 0.60205500 0.91800100 0.21280900 1
O O6 1 0.60219600 0.60219600 0.72367100 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.39780400 0.39780400 0.27632900 1
O O9 1 0.08199900 0.39794500 0.78719100 1
O O10 1 0.39794500 0.08199900 0.78719100 1
|
# generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05810000
_cell_length_b 9.24205400
_cell_length_c 5.01658841
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24538293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ge2O7
_chemical_formula_sum 'Y4 Ge4 O14'
_cell_volume 319.79351950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.19373300 0.00000000 1.0
Y Y1 1 0.50000000 0.80626700 0.00000000 1.0
Y Y2 1 0.00000000 0.69373300 0.00000000 1.0
Y Y3 1 0.00000000 0.30626700 0.00000000 1.0
Ge Ge4 1 0.22877300 0.00000000 0.40921000 1.0
Ge Ge5 1 0.77122700 0.00000000 0.59079000 1.0
Ge Ge6 1 0.72877300 0.50000000 0.40921000 1.0
Ge Ge7 1 0.27122700 0.50000000 0.59079000 1.0
O O8 1 0.23997200 0.84202700 0.21280900 1.0
O O9 1 0.23997200 0.15797300 0.21280900 1.0
O O10 1 0.39780400 0.00000000 0.72367100 1.0
O O11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.60219600 0.00000000 0.27632900 1.0
O O13 1 0.76002800 0.15797300 0.78719100 1.0
O O14 1 0.76002800 0.84202700 0.78719100 1.0
O O15 1 0.73997200 0.34202700 0.21280900 1.0
O O16 1 0.73997200 0.65797300 0.21280900 1.0
O O17 1 0.89780400 0.50000000 0.72367100 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.10219600 0.50000000 0.27632900 1.0
O O20 1 0.26002800 0.65797300 0.78719100 1.0
O O21 1 0.26002800 0.34202700 0.78719100 1.0
|
[
[
-0.6614602684896234,
3.834793256572236,
0.7189453080307895
],
[
-0.292019338923637,
1.6929721179626873,
3.564915353395825
],
[
2.2037409882541463,
4.263161906506445,
2.922299966927609
],
[
1.8176269905149132,
1.264603468028478,
0.715766013813052
],
[
3.3421080811732566,
3.328018782565623,
3.9078151342244243
],
[
3.0408600131294663,
5.074494141588433,
1.5871654463733578
],
[
0.8005130529763387,
3.328798197483432,
2.4012719565491922
],
[
2.48742379309116,
0,
-0.3228973403429764
],
[
3.220854925792721,
2.1989671770514905,
1.236794024191469
],
[
0.6792598975958035,
2.1997465919692996,
-0.2697491534837627
],
[
0.9805079656395934,
0.45327123294648913,
2.0509005343673046
]
] |
[
[
4.97484758618232,
0,
-0.6457946806859528
],
[
-0.9534796074132604,
5.527765374534923,
-1.5306113185733854
],
[
0,
0,
5.8144719799999995
]
] |
[
39,
39,
32,
32,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.037498
| 3.9088
| 0.004965
| 12
| 12
|
[
"Ge",
"O",
"Y"
] |
mp-1217186
|
mp-1217186
|
Ti3Sn5S12
|
# generated using pymatgen
data_Ti3Sn5S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64459400
_cell_length_b 9.13356900
_cell_length_c 13.64580899
_cell_angle_alpha 88.99791795
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Sn5S12
_chemical_formula_sum 'Ti3 Sn5 S12'
_cell_volume 454.17427508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.15778400 0.95280400 1
Ti Ti1 1 0.50000000 0.32949900 0.44483200 1
Ti Ti2 1 0.50000000 0.84403600 0.04665200 1
Sn Sn3 1 0.50000000 0.96960700 0.67544400 1
Sn Sn4 1 0.50000000 0.45741700 0.83347900 1
Sn Sn5 1 0.00000000 0.03902200 0.32970800 1
Sn Sn6 1 0.00000000 0.54523100 0.17033400 1
Sn Sn7 1 0.00000000 0.65716800 0.54903700 1
S S8 1 0.50000000 0.83613200 0.49053400 1
S S9 1 0.50000000 0.31506200 0.00959600 1
S S10 1 0.00000000 0.17642200 0.50671200 1
S S11 1 0.00000000 0.68487800 0.99220200 1
S S12 1 0.00000000 0.77244000 0.71871100 1
S S13 1 0.00000000 0.26428600 0.79002200 1
S S14 1 0.50000000 0.23699000 0.28454700 1
S S15 1 0.50000000 0.73757700 0.21134000 1
S S16 1 0.50000000 0.47316200 0.60283300 1
S S17 1 0.50000000 0.99095100 0.89628500 1
S S18 1 0.00000000 0.50341000 0.39109800 1
S S19 1 0.00000000 0.00892600 0.10383000 1
|
# generated using pymatgen
data_Ti3Sn5S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13356900
_cell_length_b 3.64459400
_cell_length_c 13.64580899
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.00208205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Sn5S12
_chemical_formula_sum 'Ti3 Sn5 S12'
_cell_volume 454.17427522
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84221600 0.00000000 0.95280400 1.0
Ti Ti1 1 0.67050100 0.50000000 0.44483200 1.0
Ti Ti2 1 0.15596400 0.50000000 0.04665200 1.0
Sn Sn3 1 0.03039300 0.50000000 0.67544400 1.0
Sn Sn4 1 0.54258300 0.50000000 0.83347900 1.0
Sn Sn5 1 0.96097800 0.00000000 0.32970800 1.0
Sn Sn6 1 0.45476900 0.00000000 0.17033400 1.0
Sn Sn7 1 0.34283200 0.00000000 0.54903700 1.0
S S8 1 0.16386800 0.50000000 0.49053400 1.0
S S9 1 0.68493800 0.50000000 0.00959600 1.0
S S10 1 0.82357800 0.00000000 0.50671200 1.0
S S11 1 0.31512200 0.00000000 0.99220200 1.0
S S12 1 0.22756000 0.00000000 0.71871100 1.0
S S13 1 0.73571400 0.00000000 0.79002200 1.0
S S14 1 0.76301000 0.50000000 0.28454700 1.0
S S15 1 0.26242300 0.50000000 0.21134000 1.0
S S16 1 0.52683800 0.50000000 0.60283300 1.0
S S17 1 0.00904900 0.50000000 0.89628500 1.0
S S18 1 0.49659000 0.00000000 0.39109800 1.0
S S19 1 0.99107400 0.00000000 0.10383000 1.0
|
[
[
-4.709539370167264e-16,
7.691261469749857,
12.867250345354316
],
[
1.8222969999999996,
6.123130535075027,
5.96299028949088
],
[
1.822297,
1.424290091696271,
0.6116914324248672
],
[
1.822297,
0.2775541070819203,
9.212124993466611
],
[
1.8222969999999998,
4.954961342507489,
11.286825947756675
],
[
3.6445939999999997,
8.775816494435249,
4.345630945273102
],
[
-2.5429967013587924e-16,
4.153028780427673,
2.251702880048288
],
[
-1.9170626078739705e-16,
3.130800830425073,
7.437291894929196
],
[
1.822297,
1.4964707800908195,
6.667557876173572
],
[
1.8222969999999996,
6.254971703894877,
0.021536879367390797
],
[
-4.6053186063950525e-16,
7.521056045876175,
6.782941255031994
],
[
-1.7621126473563178e-16,
2.877748341126878,
13.48906308200123
],
[
-1.2724797190688166e-16,
2.078117086419965,
9.771043817360804
],
[
3.6445939999999997,
6.718666875190624,
10.662970321684512
],
[
1.8222969999999996,
6.9679386452333345,
3.760994906573754
],
[
1.8222969999999998,
2.3964920028545724,
2.841987236617803
],
[
1.8222969999999998,
4.811175292561616,
8.141989708869714
],
[
1.822297,
0.08263702546587265,
12.229088472124234
],
[
3.6445939999999997,
4.534945350436327,
5.257525994828689
],
[
3.6445939999999997,
9.050658346399107,
1.2585355294338416
]
] |
[
[
3.644594,
0,
2.2316701881458244e-16
],
[
-5.591842674761896e-16,
9.132172114694873,
-0.15973460911885357
],
[
0,
0,
13.64580899
]
] |
[
22,
22,
22,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.091984
| 0.3777
| 0.013866
| 6
| 6
|
[
"S",
"Sn",
"Ti"
] |
mp-644280
|
mp-644280
|
GaCuPt2
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02029400
_cell_length_b 4.02029400
_cell_length_c 3.57361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.75941451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02029400
_cell_length_b 4.02029400
_cell_length_c 3.57361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.75941451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
-1.230860044682827e-16,
2.010147,
2.010147
],
[
0,
0,
0
],
[
1.7868050000000002,
4.020294,
2.0101470000000004
],
[
1.7868050000000002,
2.010147,
2.324962556658071e-16
]
] |
[
[
3.57361,
0,
2.1882050239504865e-16
],
[
-2.4617200893656545e-16,
4.020294,
2.4617200893656545e-16
],
[
0,
0,
4.020294
]
] |
[
31,
29,
78,
78
] |
[
1,
1,
1
] | -0.475699
| 0
| 0
| 123
| 123
|
[
"Ga",
"Cu",
"Pt"
] |
mp-556095
|
mp-556095
|
Dy3S4
|
# generated using pymatgen
data_Dy3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19321393
_cell_length_b 7.19321393
_cell_length_c 7.19321393
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3S4
_chemical_formula_sum 'Dy6 S8'
_cell_volume 286.51478618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.12500000 0.87500000 1
Dy Dy1 1 0.12500000 0.87500000 0.25000000 1
Dy Dy2 1 0.75000000 0.37500000 0.62500000 1
Dy Dy3 1 0.87500000 0.25000000 0.12500000 1
Dy Dy4 1 0.62500000 0.75000000 0.37500000 1
Dy Dy5 1 0.37500000 0.62500000 0.75000000 1
S S6 1 0.50000000 0.00000000 0.64266800 1
S S7 1 0.00000000 0.64266800 0.50000000 1
S S8 1 0.64266800 0.50000000 0.00000000 1
S S9 1 0.00000000 0.14266800 0.50000000 1
S S10 1 0.85733200 0.85733200 0.85733200 1
S S11 1 0.35733200 0.35733200 0.35733200 1
S S12 1 0.14266800 0.50000000 0.00000000 1
S S13 1 0.50000000 0.00000000 0.14266800 1
|
# generated using pymatgen
data_Dy3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30600800
_cell_length_b 8.30600800
_cell_length_c 8.30600800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3S4
_chemical_formula_sum 'Dy12 S16'
_cell_volume 573.02957198
_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 0.50000000 0.75000000 0.37500000 1.0
Dy Dy1 1 0.75000000 0.37500000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.25000000 0.12500000 1.0
Dy Dy3 1 0.37500000 0.50000000 0.75000000 1.0
Dy Dy4 1 0.12500000 0.50000000 0.25000000 1.0
Dy Dy5 1 0.25000000 0.12500000 0.50000000 1.0
Dy Dy6 1 0.00000000 0.25000000 0.87500000 1.0
Dy Dy7 1 0.25000000 0.87500000 0.00000000 1.0
Dy Dy8 1 0.00000000 0.75000000 0.62500000 1.0
Dy Dy9 1 0.87500000 0.00000000 0.25000000 1.0
Dy Dy10 1 0.62500000 0.00000000 0.75000000 1.0
Dy Dy11 1 0.75000000 0.62500000 0.00000000 1.0
S S12 1 0.57133400 0.92866600 0.07133400 1.0
S S13 1 0.92866600 0.07133400 0.57133400 1.0
S S14 1 0.07133400 0.57133400 0.92866600 1.0
S S15 1 0.17866600 0.82133400 0.32133400 1.0
S S16 1 0.42866600 0.42866600 0.42866600 1.0
S S17 1 0.17866600 0.17866600 0.17866600 1.0
S S18 1 0.82133400 0.32133400 0.17866600 1.0
S S19 1 0.32133400 0.17866600 0.82133400 1.0
S S20 1 0.07133400 0.42866600 0.57133400 1.0
S S21 1 0.42866600 0.57133400 0.07133400 1.0
S S22 1 0.57133400 0.07133400 0.42866600 1.0
S S23 1 0.67866600 0.32133400 0.82133400 1.0
S S24 1 0.92866600 0.92866600 0.92866600 1.0
S S25 1 0.67866600 0.67866600 0.67866600 1.0
S S26 1 0.32133400 0.82133400 0.67866600 1.0
S S27 1 0.82133400 0.67866600 0.32133400 1.0
|
[
[
-2.220446049250313e-16,
1.4683086448909854,
1.7983034825000002
],
[
2.9670493704921745,
3.6707716122274636,
2.997172470368235
],
[
-6.661338147750939e-16,
4.404925934672956,
-1.798303482500001
],
[
5.510234545199755,
0.7341543224454928,
2.997172469969579
],
[
2.9670493704921745,
2.202462967336478,
-0.5994344946317649
],
[
-1.2715925873537905,
5.139080257118449,
1.798303482699328
],
[
1.211681926464811,
2.0986946587847424,
4.453395471488316
],
[
2.907138709603197,
0.8379226309972287,
2.05565749455588
],
[
5.086370349415159,
2.936617289781971,
1.0262414441679282
],
[
1.211681926464811,
3.7745399207791994,
0.8567885064883165
],
[
-2.423363852929624,
5.873234579563942,
4.453395472058126
],
[
0.9675497133471485,
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3.254526483193252
],
[
5.086370349415159,
2.936617289781971,
-2.5703655208320724
],
[
2.907138709603197,
5.035311948566713,
-1.5409494704441211
]
] |
[
[
6.781827132553545,
0,
-2.3977379777297494
],
[
-3.3909135662767733,
5.873234579563942,
-2.397737976135126
],
[
0,
0,
7.193213930000001
]
] |
[
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.271116
| 0
| 0.073431
| 220
| 220
|
[
"Dy",
"S"
] |
mp-552200
|
mp-552200
|
Ba2TaBiO6
|
# generated using pymatgen
data_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14260550
_cell_length_b 6.14260550
_cell_length_c 6.14260550
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaBiO6
_chemical_formula_sum 'Ba2 Ta1 Bi1 O6'
_cell_volume 163.88638438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.26922100 0.73077900 0.73077900 1
O O5 1 0.73077900 0.73077900 0.26922100 1
O O6 1 0.73077900 0.26922100 0.73077900 1
O O7 1 0.73077900 0.26922100 0.26922100 1
O O8 1 0.26922100 0.26922100 0.73077900 1
O O9 1 0.26922100 0.73077900 0.26922100 1
|
# generated using pymatgen
data_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68695601
_cell_length_b 8.68695601
_cell_length_c 8.68695601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaBiO6
_chemical_formula_sum 'Ba8 Ta4 Bi4 O24'
_cell_volume 655.54553896
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta8 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta11 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
O O16 1 0.00000000 0.73077900 0.00000000 1.0
O O17 1 0.73077900 0.00000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23077900 1.0
O O19 1 0.00000000 0.26922100 0.00000000 1.0
O O20 1 0.76922100 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.50000000 0.76922100 1.0
O O22 1 0.00000000 0.23077900 0.50000000 1.0
O O23 1 0.73077900 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73077900 1.0
O O25 1 0.00000000 0.76922100 0.50000000 1.0
O O26 1 0.76922100 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.00000000 0.26922100 1.0
O O28 1 0.50000000 0.73077900 0.50000000 1.0
O O29 1 0.23077900 0.00000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73077900 1.0
O O31 1 0.50000000 0.26922100 0.50000000 1.0
O O32 1 0.26922100 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.50000000 0.26922100 1.0
O O34 1 0.50000000 0.23077900 0.00000000 1.0
O O35 1 0.23077900 0.50000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23077900 1.0
O O37 1 0.50000000 0.76922100 0.00000000 1.0
O O38 1 0.26922100 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.00000000 0.76922100 1.0
|
[
[
5.3196524084260135,
3.7615622915533837,
9.21390825
],
[
1.7732174694753384,
1.2538540971844623,
3.0713027500000014
],
[
3.546434938950676,
2.5077081943689223,
6.1426055
],
[
0,
0,
0
],
[
4.364877647726774,
1.350255415592391,
7.5601898546845
],
[
5.183320356502873,
3.6651609731454537,
6.142605500000002
],
[
4.364877647726775,
1.3502554155923916,
4.725021145315501
],
[
2.727992230174577,
3.6651609731454537,
4.725021145315501
],
[
1.9095495213984794,
1.3502554155923916,
6.1426055
],
[
2.7279922301745767,
3.6651609731454533,
7.5601898546845
]
] |
[
[
5.319652408426015,
0,
3.0713027499999996
],
[
1.7732174694753366,
5.015416388737845,
3.0713027500000005
],
[
0,
0,
6.142605499999999
]
] |
[
56,
56,
73,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.937179
| 2.8403
| 0.014363
| 225
| 225
|
[
"Ba",
"Bi",
"O",
"Ta"
] |
mp-1079967
|
mp-1079967
|
Ba(SbPd)2
|
# generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80643300
_cell_length_b 4.80643300
_cell_length_c 10.87567100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(SbPd)2
_chemical_formula_sum 'Ba2 Sb4 Pd4'
_cell_volume 251.24755655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24407900 1
Ba Ba1 1 0.50000000 0.00000000 0.75592100 1
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.50000000 0.87582600 1
Sb Sb5 1 0.50000000 0.00000000 0.12417400 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.00000000 0.50000000 0.62268000 1
Pd Pd9 1 0.50000000 0.00000000 0.37732000 1
|
# generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80643300
_cell_length_b 4.80643300
_cell_length_c 10.87567100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(SbPd)2
_chemical_formula_sum 'Ba2 Sb4 Pd4'
_cell_volume 251.24755655
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24407900 1.0
Ba Ba1 1 0.50000000 0.00000000 0.75592100 1.0
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.87582600 1.0
Sb Sb5 1 0.50000000 0.00000000 0.12417400 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.62268000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.37732000 1.0
|
[
[
-1.4715456971915526e-16,
2.4032165,
2.654522902009
],
[
2.4032165,
0,
8.221148097991
],
[
0,
0,
5.4378355
],
[
2.4032165,
2.4032165,
5.4378355
],
[
-1.4715456971915526e-16,
2.4032165,
9.525195429246
],
[
2.4032165,
0,
1.3504755707540004
],
[
0,
0,
0
],
[
2.4032165,
2.4032165,
2.9430913943831053e-16
],
[
-1.4715456971915526e-16,
2.4032165,
6.77206281828
],
[
2.4032165,
0,
4.10360818172
]
] |
[
[
4.806433,
0,
2.9430913943831053e-16
],
[
-2.9430913943831053e-16,
4.806433,
2.9430913943831053e-16
],
[
0,
0,
10.875671
]
] |
[
56,
56,
51,
51,
51,
51,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.880233
| 0
| 0
| 129
| 129
|
[
"Ba",
"Pd",
"Sb"
] |
mp-1220590
|
mp-1220590
|
Nb3SnH
|
# generated using pymatgen
data_Nb3SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40355627
_cell_length_b 5.40355627
_cell_length_c 5.39021600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.22370147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3SnH
_chemical_formula_sum 'Nb6 Sn2 H2'
_cell_volume 157.38459300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25374000 0.50548500 0.25000000 1
Nb Nb1 1 0.99232000 0.99232000 0.00000000 1
Nb Nb2 1 0.50548500 0.25374000 0.75000000 1
Nb Nb3 1 0.74579000 0.50966000 0.25000000 1
Nb Nb4 1 0.99232000 0.99232000 0.50000000 1
Nb Nb5 1 0.50966000 0.74579000 0.75000000 1
Sn Sn6 1 0.49971200 0.99986400 0.25000000 1
Sn Sn7 1 0.99986400 0.49971200 0.75000000 1
H H8 1 0.99939200 0.25171800 0.25000000 1
H H9 1 0.25171800 0.99939200 0.75000000 1
|
# generated using pymatgen
data_Nb3SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62685000
_cell_length_b 7.65668600
_cell_length_c 5.39021600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3SnH
_chemical_formula_sum 'Nb12 Sn4 H4'
_cell_volume 314.76918608
_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 0.37961250 0.87412750 0.25000000 1.0
Nb Nb1 1 0.99232000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.37961250 0.12587250 0.75000000 1.0
Nb Nb3 1 0.62772500 0.11806500 0.25000000 1.0
Nb Nb4 1 0.99232000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.62772500 0.88193500 0.75000000 1.0
Nb Nb6 1 0.87961250 0.37412750 0.25000000 1.0
Nb Nb7 1 0.49232000 0.50000000 0.00000000 1.0
Nb Nb8 1 0.87961250 0.62587250 0.75000000 1.0
Nb Nb9 1 0.12772500 0.61806500 0.25000000 1.0
Nb Nb10 1 0.49232000 0.50000000 0.50000000 1.0
Nb Nb11 1 0.12772500 0.38193500 0.75000000 1.0
Sn Sn12 1 0.74978800 0.74992400 0.25000000 1.0
Sn Sn13 1 0.74978800 0.25007600 0.75000000 1.0
Sn Sn14 1 0.24978800 0.24992400 0.25000000 1.0
Sn Sn15 1 0.24978800 0.75007600 0.75000000 1.0
H H16 1 0.62555500 0.37383700 0.25000000 1.0
H H17 1 0.62555500 0.62616300 0.75000000 1.0
H H18 1 0.12555500 0.87383700 0.25000000 1.0
H H19 1 0.12555500 0.12616300 0.75000000 1.0
|
[
[
1.3475539999999997,
2.672119262142858,
1.3815312488602627
],
[
5.390216,
0.04149899585099987,
5.3622189843276855
],
[
4.042662,
4.032427167157172,
2.747160636183045
],
[
1.3475539999999997,
2.6495595866639614,
4.0402630307117615
],
[
2.6951079999999994,
0.04149899585099987,
5.3622189843276855
],
[
4.042662,
1.373627569698262,
2.75933960729311
],
[
1.347554,
0.0007348780515282558,
2.7002247800131793
],
[
4.042662,
2.70331375472721,
5.413376061382281
],
[
1.3475539999999997,
4.043353074658568,
5.416057561364461
],
[
4.042662,
0.003285337171537767,
1.3601852042682954
]
] |
[
[
5.390216,
0,
3.3005553855564247e-16
],
[
-3.308698726351312e-16,
5.403515084765594,
0.021097198083905137
],
[
0,
0,
5.40355627
]
] |
[
41,
41,
41,
41,
41,
41,
50,
50,
1,
1
] |
[
1,
1,
1
] | -0.260963
| 0
| 0
| 40
| 40
|
[
"H",
"Nb",
"Sn"
] |
mp-676515
|
mp-676515
|
YZr5O12
|
# generated using pymatgen
data_YZr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41527744
_cell_length_b 6.41527744
_cell_length_c 7.39965767
_cell_angle_alpha 72.64315603
_cell_angle_beta 72.64315603
_cell_angle_gamma 47.52430213
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr5O12
_chemical_formula_sum 'Y1 Zr5 O12'
_cell_volume 212.34940763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00016200 0.99983800 0.50000000 1
Zr Zr1 1 0.99429500 0.00570500 0.00000000 1
Zr Zr2 1 0.67022500 0.66438300 0.66627000 1
Zr Zr3 1 0.33348100 0.33345800 0.83433400 1
Zr Zr4 1 0.33561700 0.32977500 0.33373000 1
Zr Zr5 1 0.66654200 0.66651900 0.16566600 1
O O6 1 0.43041900 0.92833100 0.92837800 1
O O7 1 0.90939100 0.40449400 0.90615200 1
O O8 1 0.09830100 0.57398100 0.59799100 1
O O9 1 0.26224700 0.76109400 0.76672700 1
O O10 1 0.56694500 0.07333300 0.57649400 1
O O11 1 0.72735500 0.25374300 0.75100000 1
O O12 1 0.74625700 0.27264500 0.24900000 1
O O13 1 0.92666700 0.43305500 0.42350600 1
O O14 1 0.42601900 0.90169900 0.40200900 1
O O15 1 0.23890600 0.73775300 0.23327300 1
O O16 1 0.59550600 0.09060900 0.09384800 1
O O17 1 0.07166900 0.56958100 0.07162200 1
|
# generated using pymatgen
data_YZr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74285801
_cell_length_b 5.16995400
_cell_length_c 7.39965767
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02340724
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr5O12
_chemical_formula_sum 'Y2 Zr10 O24'
_cell_volume 424.69881574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99983800 0.50000000 1.0
Y Y1 1 0.50000000 0.49983800 0.50000000 1.0
Zr Zr2 1 0.00000000 0.00570500 0.00000000 1.0
Zr Zr3 1 0.33269600 0.99707900 0.66627000 1.0
Zr Zr4 1 0.16653050 0.49998850 0.83433400 1.0
Zr Zr5 1 0.16730400 0.49707900 0.33373000 1.0
Zr Zr6 1 0.33346950 0.99998850 0.16566600 1.0
Zr Zr7 1 0.50000000 0.50570500 0.00000000 1.0
Zr Zr8 1 0.83269600 0.49707900 0.66627000 1.0
Zr Zr9 1 0.66653050 0.99998850 0.83433400 1.0
Zr Zr10 1 0.66730400 0.99707900 0.33373000 1.0
Zr Zr11 1 0.83346950 0.49998850 0.16566600 1.0
O O12 1 0.32062500 0.24895600 0.92837800 1.0
O O13 1 0.34305750 0.74755150 0.90615200 1.0
O O14 1 0.16385900 0.73784000 0.59799100 1.0
O O15 1 0.48832950 0.24942350 0.76672700 1.0
O O16 1 0.17986100 0.25319400 0.57649400 1.0
O O17 1 0.00945100 0.26319400 0.75100000 1.0
O O18 1 0.49054900 0.76319400 0.24900000 1.0
O O19 1 0.32013900 0.75319400 0.42350600 1.0
O O20 1 0.33614100 0.23784000 0.40200900 1.0
O O21 1 0.01167050 0.74942350 0.23327300 1.0
O O22 1 0.15694250 0.24755150 0.09384800 1.0
O O23 1 0.17937500 0.74895600 0.07162200 1.0
O O24 1 0.82062500 0.74895600 0.92837800 1.0
O O25 1 0.84305750 0.24755150 0.90615200 1.0
O O26 1 0.66385900 0.23784000 0.59799100 1.0
O O27 1 0.98832950 0.74942350 0.76672700 1.0
O O28 1 0.67986100 0.75319400 0.57649400 1.0
O O29 1 0.50945100 0.76319400 0.75100000 1.0
O O30 1 0.99054900 0.26319400 0.24900000 1.0
O O31 1 0.82013900 0.25319400 0.42350600 1.0
O O32 1 0.83614100 0.73784000 0.40200900 1.0
O O33 1 0.51167050 0.24942350 0.23327300 1.0
O O34 1 0.65694250 0.74755150 0.09384800 1.0
O O35 1 0.67937500 0.24895600 0.07162200 1.0
|
[
[
5.169116470099646,
0,
3.6998288350000004
],
[
0.029494587585106202,
6.162585766037981e-16,
4.954849783078337e-16
],
[
-0.015101435641735378,
3.693433821028892,
3.656730638033399
],
[
2.5849175468530077,
1.8487429392984935,
5.536367799943057
],
[
2.569875565682303,
1.857329970884584,
1.8291088950525707
],
[
-0.00005945447103002935,
3.7020208526149823,
-0.05052826685708772
],
[
1.287091068683255,
3.5594272815645165,
5.642443508063138
],
[
-1.3051471330375017,
3.8084622990887143,
5.392115265977068
],
[
3.814598861313857,
1.8190852083583007,
3.7977360375477787
],
[
1.2895080221794943,
5.421203414246422,
3.8043696185657696
],
[
1.3090013337464765,
1.9967318527546996,
3.577415760961991
],
[
1.3607008737729562,
0.10492053719474898,
5.5209679197460515
],
[
-1.2242761275510785,
5.445843254718727,
-0.03512838666008298
],
[
-1.2759756675775613,
3.5540319391587767,
1.9084237721239776
],
[
1.229621859989819,
3.7316785835551753,
1.6881034955381906
],
[
3.874485023503529,
0.12956037766705272,
1.6814699145202008
],
[
1.2798298682865352,
1.7423014928247615,
0.09372426710889965
],
[
3.872068070007292,
1.9913365103489593,
-0.1566039749771686
]
] |
[
[
5.169954002648075,
0,
3.165683810541006e-16
],
[
-2.584977001324035,
5.550763791913475,
-1.9138181369140324
],
[
0,
0,
7.39965767
]
] |
[
39,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.657881
| 0
| 0.079029
| 5
| 5
|
[
"O",
"Y",
"Zr"
] |
mp-19323
|
mp-19323
|
SmVO4
|
# generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12035076
_cell_length_b 6.12035076
_cell_length_c 6.12035076
_cell_angle_alpha 106.09915920
_cell_angle_beta 106.09915920
_cell_angle_gamma 116.44886257
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO4
_chemical_formula_sum 'Sm2 V2 O8'
_cell_volume 174.49863116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.75000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.32687500 0.14510500 0.81823000 1
O O5 1 0.32687500 0.50864500 0.18177000 1
O O6 1 0.85489500 0.67312500 0.18177000 1
O O7 1 0.92312500 0.24135500 0.31823000 1
O O8 1 0.92312500 0.60489500 0.68177000 1
O O9 1 0.49135500 0.67312500 0.81823000 1
O O10 1 0.75864500 0.07687500 0.68177000 1
O O11 1 0.39510500 0.07687500 0.31823000 1
|
# generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35817599
_cell_length_b 7.35817599
_cell_length_c 6.44587199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO4
_chemical_formula_sum 'Sm4 V4 O16'
_cell_volume 348.99726150
_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 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.75000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.00000000 0.50000000 0.25000000 1.0
V V7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.81823000 0.50000000 0.42312500 1.0
O O9 1 0.68177000 0.00000000 0.92312500 1.0
O O10 1 0.50000000 0.18177000 0.57687500 1.0
O O11 1 0.31823000 0.50000000 0.82687500 1.0
O O12 1 0.68177000 0.50000000 0.82687500 1.0
O O13 1 0.00000000 0.31823000 0.07687500 1.0
O O14 1 0.50000000 0.68177000 0.17312500 1.0
O O15 1 0.50000000 0.31823000 0.17312500 1.0
O O16 1 0.31823000 0.00000000 0.92312500 1.0
O O17 1 0.18177000 0.50000000 0.42312500 1.0
O O18 1 0.00000000 0.68177000 0.07687500 1.0
O O19 1 0.81823000 0.00000000 0.32687500 1.0
O O20 1 0.18177000 0.00000000 0.32687500 1.0
O O21 1 0.50000000 0.81823000 0.57687500 1.0
O O22 1 0.00000000 0.18177000 0.67312500 1.0
O O23 1 0.00000000 0.81823000 0.67312500 1.0
|
[
[
3.578471810079124,
1.212143385876635,
1.3629987229288953
],
[
0,
0,
0
],
[
1.2766132875377219,
2.42428677175327,
4.423174102942314
],
[
-1.0252452350036803,
3.636430157629906,
1.3629987229557332
],
[
2.323408288356628,
2.3823708534696553,
3.031526328739388
],
[
1.1138729883386882,
4.1450212794760235,
-1.480823717867206
],
[
-0.23428170783264704,
1.584877477033701,
4.206821163761591
],
[
-0.8625049358046474,
1.9156956499071522,
1.1466457837652533
],
[
-2.072040235822586,
3.6783460759135194,
2.7546464971586593
],
[
1.9034535812882187,
1.5848774770337006,
-0.3055288828645157
],
[
-1.652085528754177,
4.475839452349475,
-0.028649051237436725
],
[
0.48564976036668883,
4.475839452349475,
1.5793516621364563
]
] |
[
[
5.8803303326205265,
0,
-1.697176657084523
],
[
-3.327103757545083,
4.84857354350654,
-1.697176657030847
],
[
0,
0,
6.120350759999999
]
] |
[
62,
62,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.189553
| 3.0109
| 0
| 141
| 141
|
[
"O",
"Sm",
"V"
] |
mp-11273
|
mp-11273
|
Be3Nb
|
# generated using pymatgen
data_Be3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50342778
_cell_length_b 7.50342778
_cell_length_c 7.50342751
_cell_angle_alpha 35.43005646
_cell_angle_beta 35.43005646
_cell_angle_gamma 35.43005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Nb
_chemical_formula_sum 'Be9 Nb3'
_cell_volume 126.85659471
_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 0.50000000 0.50000000 0.50000000 1
Be Be1 1 0.33436300 0.33436300 0.33436400 1
Be Be2 1 0.66563700 0.66563700 0.66563600 1
Be Be3 1 0.07564700 0.58376900 0.58376900 1
Be Be4 1 0.58376900 0.58376900 0.07564700 1
Be Be5 1 0.58376900 0.07564700 0.58376900 1
Be Be6 1 0.41623100 0.92435300 0.41623100 1
Be Be7 1 0.92435300 0.41623100 0.41623100 1
Be Be8 1 0.41623100 0.41623100 0.92435300 1
Nb Nb9 1 0.00000000 0.00000000 0.00000000 1
Nb Nb10 1 0.14027800 0.14027800 0.14027800 1
Nb Nb11 1 0.85972200 0.85972200 0.85972200 1
|
# generated using pymatgen
data_Be3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632992
_cell_length_b 4.56632992
_cell_length_c 21.07507385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Nb
_chemical_formula_sum 'Be27 Nb9'
_cell_volume 380.56978890
_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 0.33333333 0.66666667 0.16666667 1.0
Be Be1 1 0.33333333 0.66666667 0.00103000 1.0
Be Be2 1 0.33333333 0.66666667 0.33230333 1.0
Be Be3 1 0.99458533 0.49729267 0.08106167 1.0
Be Be4 1 0.50270733 0.00541467 0.08106167 1.0
Be Be5 1 0.50270733 0.49729267 0.08106167 1.0
Be Be6 1 0.16395933 0.83604067 0.25227167 1.0
Be Be7 1 0.67208133 0.83604067 0.25227167 1.0
Be Be8 1 0.16395933 0.32791867 0.25227167 1.0
Be Be9 1 1.00000000 1.00000000 0.50000000 1.0
Be Be10 1 0.00000000 0.00000000 0.33436333 1.0
Be Be11 1 0.00000000 0.00000000 0.66563667 1.0
Be Be12 1 0.66125200 0.83062600 0.41439500 1.0
Be Be13 1 0.16937400 0.33874800 0.41439500 1.0
Be Be14 1 0.16937400 0.83062600 0.41439500 1.0
Be Be15 1 0.83062600 0.16937400 0.58560500 1.0
Be Be16 1 0.33874800 0.16937400 0.58560500 1.0
Be Be17 1 0.83062600 0.66125200 0.58560500 1.0
Be Be18 1 0.66666667 0.33333333 0.83333333 1.0
Be Be19 1 0.66666667 0.33333333 0.66769667 1.0
Be Be20 1 0.66666667 0.33333333 0.99897000 1.0
Be Be21 1 0.32791867 0.16395933 0.74772833 1.0
Be Be22 1 0.83604067 0.67208133 0.74772833 1.0
Be Be23 1 0.83604067 0.16395933 0.74772833 1.0
Be Be24 1 0.49729267 0.50270733 0.91893833 1.0
Be Be25 1 0.00541467 0.50270733 0.91893833 1.0
Be Be26 1 0.49729267 0.99458533 0.91893833 1.0
Nb Nb27 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb28 1 0.00000000 0.00000000 0.14027800 1.0
Nb Nb29 1 0.66666667 0.33333333 0.19305533 1.0
Nb Nb30 1 0.66666667 0.33333333 0.33333333 1.0
Nb Nb31 1 0.66666667 0.33333333 0.47361133 1.0
Nb Nb32 1 0.33333333 0.66666667 0.52638867 1.0
Nb Nb33 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb34 1 0.33333333 0.66666667 0.80694467 1.0
Nb Nb35 1 0.00000000 0.00000000 0.85972200 1.0
|
[
[
3.151393296562774,
1.943362601599784,
5.141169714454538
],
[
2.107418633637238,
1.2995770991174171,
8.409407244936295
],
[
4.195367959488311,
2.587148104082151,
1.8729321839727817
],
[
2.687017158027993,
0.29401910144643767,
6.594935981940326
],
[
3.6793714266823083,
2.268949685146609,
7.300949122970285
],
[
1.4691411660644833,
2.2689496851466084,
6.594935981940324
],
[
4.8336454270610645,
1.6177755180529596,
3.6874034469687547
],
[
3.615769435097555,
3.59270610175313,
3.6874034469687547
],
[
2.6234151664432406,
1.6177755180529598,
2.981390305938794
],
[
0,
0,
0
],
[
0.8841422977104656,
0.545222038054429,
4.735550303417387
],
[
5.418644295415082,
3.341503165145139,
5.54678912549169
]
] |
[
[
4.34980233215217,
0,
1.3894559594545386
],
[
1.9529842609733785,
3.886725203199568,
1.3894559594545386
],
[
0,
0,
7.50342751
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
41
] |
[
1,
1,
1
] | -0.235792
| 0
| 0
| 166
| 166
|
[
"Be",
"Nb"
] |
mp-1066609
|
mp-1066609
|
VFeCoSi
|
# generated using pymatgen
data_VFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99607255
_cell_length_b 3.99607255
_cell_length_c 3.99607255
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeCoSi
_chemical_formula_sum 'V1 Fe1 Co1 Si1'
_cell_volume 45.12166285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_VFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65130000
_cell_length_b 5.65130000
_cell_length_c 5.65130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeCoSi
_chemical_formula_sum 'V4 Fe4 Co4 Si4'
_cell_volume 180.48665106
_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 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.00000000 0.50000000 0.00000000 1.0
V V2 1 0.50000000 0.00000000 0.00000000 1.0
V V3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.75000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.25000000 0.25000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.307133562443774,
1.6313897871070695,
3.99607255
],
[
3.4607003436656614,
2.447084680660604,
5.9941088250000005
],
[
1.1535667812218873,
0.8156948935535355,
1.998036275
],
[
0,
0,
0
]
] |
[
[
3.4607003436656614,
0,
1.9980362750000005
],
[
1.153566781221887,
3.262779574214139,
1.9980362750000003
],
[
0,
0,
3.9960725499999996
]
] |
[
23,
26,
27,
14
] |
[
1,
1,
1
] | -0.454414
| 0
| 0.002104
| 216
| 216
|
[
"Co",
"Fe",
"Si",
"V"
] |
mp-9208
|
mp-9208
|
V2B3
|
# generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32356644
_cell_length_b 9.32356644
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.24964833
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B3
_chemical_formula_sum 'V4 B6'
_cell_volume 83.21926625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57064700 0.42935300 0.75000000 1
V V1 1 0.42935300 0.57064700 0.25000000 1
V V2 1 0.29497700 0.70502300 0.75000000 1
V V3 1 0.70502300 0.29497700 0.25000000 1
B B4 1 0.97636400 0.02363600 0.75000000 1
B B5 1 0.02363600 0.97636400 0.25000000 1
B B6 1 0.88211200 0.11788800 0.75000000 1
B B7 1 0.11788800 0.88211200 0.25000000 1
B B8 1 0.16898300 0.83101700 0.75000000 1
B B9 1 0.83101700 0.16898300 0.25000000 1
|
# generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03759000
_cell_length_b 18.39806000
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B3
_chemical_formula_sum 'V8 B12'
_cell_volume 166.43853246
_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 0.00000000 0.42935300 0.25000000 1.0
V V1 1 0.50000000 0.07064700 0.75000000 1.0
V V2 1 0.50000000 0.20502300 0.25000000 1.0
V V3 1 0.00000000 0.29497700 0.75000000 1.0
V V4 1 0.50000000 0.92935300 0.25000000 1.0
V V5 1 0.00000000 0.57064700 0.75000000 1.0
V V6 1 0.00000000 0.70502300 0.25000000 1.0
V V7 1 0.50000000 0.79497700 0.75000000 1.0
B B8 1 0.00000000 0.02363600 0.25000000 1.0
B B9 1 0.50000000 0.47636400 0.75000000 1.0
B B10 1 0.00000000 0.11788800 0.25000000 1.0
B B11 1 0.50000000 0.38211200 0.75000000 1.0
B B12 1 0.50000000 0.33101700 0.25000000 1.0
B B13 1 0.00000000 0.16898300 0.75000000 1.0
B B14 1 0.50000000 0.52363600 0.25000000 1.0
B B15 1 0.00000000 0.97636400 0.75000000 1.0
B B16 1 0.50000000 0.61788800 0.25000000 1.0
B B17 1 0.00000000 0.88211200 0.75000000 1.0
B B18 1 0.00000000 0.83101700 0.25000000 1.0
B B19 1 0.50000000 0.66898300 0.75000000 1.0
|
[
[
0.7445480000000004,
1.2867779825308825,
7.793750482058628
],
[
2.2336440000000004,
1.7102384177991086,
1.0349970994076907
],
[
0.7445480000000008,
2.112965493609851,
3.4742324483562474
],
[
2.2336440000000004,
0.8840509067201402,
5.3545151331100715
],
[
0.744548,
0.07083747963819997,
0.42904809421137874
],
[
2.2336440000000013,
2.9261789206917914,
8.39969948725494
],
[
0.7445480000000001,
0.35331226940210225,
2.139939995362622
],
[
2.233644000000001,
2.6437041309278886,
6.688807586103696
],
[
0.744548000000001,
2.490571577953028,
5.7613151011768755
],
[
2.233644,
0.5064448223769632,
3.067432480289444
]
] |
[
[
2.978192,
0,
1.823616650023127e-16
],
[
1.1474283180474122e-15,
2.997016400329991,
-0.494818858533682
],
[
0,
0,
9.32356644
]
] |
[
23,
23,
23,
23,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.798246
| 0
| 0
| 63
| 63
|
[
"V",
"B"
] |
mp-1104753
|
mp-1104753
|
La3Pt2
|
# generated using pymatgen
data_La3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85369781
_cell_length_b 7.85369781
_cell_length_c 7.85369760
_cell_angle_alpha 71.96041818
_cell_angle_beta 71.96041818
_cell_angle_gamma 71.96042222
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pt2
_chemical_formula_sum 'La9 Pt6'
_cell_volume 425.54638252
_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 0.00000000 0.00000000 1
La La1 1 0.79873800 0.79873800 0.79873800 1
La La2 1 0.20126200 0.20126200 0.20126200 1
La La3 1 0.32959500 0.60993900 0.83450100 1
La La4 1 0.83450100 0.32959500 0.60993900 1
La La5 1 0.60993900 0.83450100 0.32959500 1
La La6 1 0.67040500 0.39006100 0.16549900 1
La La7 1 0.16549900 0.67040500 0.39006100 1
La La8 1 0.39006100 0.16549900 0.67040500 1
Pt Pt9 1 0.16366300 0.95906000 0.59053200 1
Pt Pt10 1 0.59053200 0.16366300 0.95906000 1
Pt Pt11 1 0.95906000 0.59053200 0.16366300 1
Pt Pt12 1 0.83633700 0.04094000 0.40946800 1
Pt Pt13 1 0.40946800 0.83633700 0.04094000 1
Pt Pt14 1 0.04094000 0.40946800 0.83633700 1
|
# generated using pymatgen
data_La3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22818571
_cell_length_b 9.22818571
_cell_length_c 17.31031151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pt2
_chemical_formula_sum 'La27 Pt18'
_cell_volume 1276.63917359
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.33333333 0.66666667 0.46540467 1.0
La La2 1 0.33333333 0.66666667 0.86792867 1.0
La La3 1 0.07158333 0.42351067 0.25801167 1.0
La La4 1 0.57648933 0.64807267 0.25801167 1.0
La La5 1 0.35192733 0.92841667 0.25801167 1.0
La La6 1 0.59508333 0.90982267 0.07532167 1.0
La La7 1 0.09017733 0.68526067 0.07532167 1.0
La La8 1 0.31473933 0.40491667 0.07532167 1.0
La La9 1 0.66666667 0.33333333 0.33333333 1.0
La La10 1 0.00000000 0.00000000 0.79873800 1.0
La La11 1 0.00000000 0.00000000 0.20126200 1.0
La La12 1 0.73825000 0.75684400 0.59134500 1.0
La La13 1 0.24315600 0.98140600 0.59134500 1.0
La La14 1 0.01859400 0.26175000 0.59134500 1.0
La La15 1 0.26175000 0.24315600 0.40865500 1.0
La La16 1 0.75684400 0.01859400 0.40865500 1.0
La La17 1 0.98140600 0.73825000 0.40865500 1.0
La La18 1 0.33333333 0.66666667 0.66666667 1.0
La La19 1 0.66666667 0.33333333 0.13207133 1.0
La La20 1 0.66666667 0.33333333 0.53459533 1.0
La La21 1 0.40491667 0.09017733 0.92467833 1.0
La La22 1 0.90982267 0.31473933 0.92467833 1.0
La La23 1 0.68526067 0.59508333 0.92467833 1.0
La La24 1 0.92841667 0.57648933 0.74198833 1.0
La La25 1 0.42351067 0.35192733 0.74198833 1.0
La La26 1 0.64807267 0.07158333 0.74198833 1.0
Pt Pt27 1 0.92591133 0.64721967 0.23775167 1.0
Pt Pt28 1 0.35278033 0.27869167 0.23775167 1.0
Pt Pt29 1 0.72130833 0.07408867 0.23775167 1.0
Pt Pt30 1 0.74075533 0.68611367 0.09558167 1.0
Pt Pt31 1 0.31388633 0.05464167 0.09558167 1.0
Pt Pt32 1 0.94535833 0.25924467 0.09558167 1.0
Pt Pt33 1 0.59257800 0.98055300 0.57108500 1.0
Pt Pt34 1 0.01944700 0.61202500 0.57108500 1.0
Pt Pt35 1 0.38797500 0.40742200 0.57108500 1.0
Pt Pt36 1 0.40742200 0.01944700 0.42891500 1.0
Pt Pt37 1 0.98055300 0.38797500 0.42891500 1.0
Pt Pt38 1 0.61202500 0.59257800 0.42891500 1.0
Pt Pt39 1 0.25924467 0.31388633 0.90441833 1.0
Pt Pt40 1 0.68611367 0.94535833 0.90441833 1.0
Pt Pt41 1 0.05464167 0.74075533 0.90441833 1.0
Pt Pt42 1 0.07408867 0.35278033 0.76224833 1.0
Pt Pt43 1 0.64721967 0.72130833 0.76224833 1.0
Pt Pt44 1 0.27869167 0.92591133 0.76224833 1.0
|
[
[
0,
0,
0
],
[
1.8583248873283085,
1.4603319875703022,
2.559623694012666
],
[
7.375037035579682,
5.795543376732454,
10.15824502443725
],
[
4.0965861475648335,
4.864375123605388,
3.878923143751454
],
[
5.298564416016661,
1.200840116916742,
5.096411186851979
],
[
1.9246279862364,
2.8302340004752966,
6.616327592811016
],
[
5.136775775343157,
2.391500240697367,
8.838945574698462
],
[
3.9347975068913286,
6.055035247386012,
7.621457531597938
],
[
7.308733936671589,
4.425641363827458,
6.101541125638898
],
[
1.7824700441398837,
6.0683570345548725,
5.349450572016994
],
[
6.968466885099559,
2.97104877367032,
3.3514347298542475
],
[
3.130045358252799,
0.2970555374145546,
7.663768682250595
],
[
7.450891878768107,
1.1875183297478817,
7.368418146432922
],
[
2.264895037808431,
4.284826590632434,
9.366433988595668
],
[
6.1033165646551915,
6.9588198268882,
5.054100036199322
]
] |
[
[
7.467632096147227,
0,
2.4320855592249586
],
[
1.7657298267607622,
7.255875364302755,
2.432085559224958
],
[
0,
0,
7.8536976
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.972562
| 0
| 0.008512
| 148
| 148
|
[
"La",
"Pt"
] |
mp-10748
|
mp-10748
|
TaCu3S4
|
# generated using pymatgen
data_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56475200
_cell_length_b 5.56475200
_cell_length_c 5.56475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3S4
_chemical_formula_sum 'Ta1 Cu3 S4'
_cell_volume 172.32069705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
S S4 1 0.75949800 0.75949800 0.24050200 1
S S5 1 0.75949800 0.24050200 0.75949800 1
S S6 1 0.24050200 0.75949800 0.75949800 1
S S7 1 0.24050200 0.24050200 0.24050200 1
|
# generated using pymatgen
data_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56475200
_cell_length_b 5.56475200
_cell_length_c 5.56475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3S4
_chemical_formula_sum 'Ta1 Cu3 S4'
_cell_volume 172.32069705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
S S4 1 0.75949800 0.75949800 0.24050200 1.0
S S5 1 0.75949800 0.24050200 0.75949800 1.0
S S6 1 0.24050200 0.75949800 0.75949800 1.0
S S7 1 0.24050200 0.24050200 0.24050200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.782376
],
[
-1.703713931212208e-16,
2.782376,
1.703713931212208e-16
],
[
2.782376,
0,
1.703713931212208e-16
],
[
4.226418014496001,
4.226418014496001,
1.3383339855040006
],
[
4.226418014496001,
1.338333985504,
4.226418014496001
],
[
1.3383339855039997,
4.226418014496001,
4.226418014496001
],
[
1.338333985504,
1.338333985504,
1.3383339855040002
]
] |
[
[
5.564752,
0,
3.407427862424416e-16
],
[
-3.407427862424416e-16,
5.564752,
3.407427862424416e-16
],
[
0,
0,
5.564752
]
] |
[
73,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.869651
| 2.0731
| 0
| 215
| 215
|
[
"Ta",
"Cu",
"S"
] |
mp-756926
|
mp-756926
|
Li4Ni3BiO8
|
# generated using pymatgen
data_Li4Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04781005
_cell_length_b 6.04781005
_cell_length_c 6.04781067
_cell_angle_alpha 60.20186907
_cell_angle_beta 60.20186907
_cell_angle_gamma 60.20186863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3BiO8
_chemical_formula_sum 'Li4 Ni3 Bi1 O8'
_cell_volume 157.13036405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Li Li3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Bi Bi7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.24846500 0.74498800 0.24846500 1
O O9 1 0.24846500 0.24846500 0.74498800 1
O O10 1 0.74498800 0.24846500 0.24846500 1
O O11 1 0.73807000 0.73807000 0.73807000 1
O O12 1 0.26193000 0.26193000 0.26193000 1
O O13 1 0.25501200 0.75153500 0.75153500 1
O O14 1 0.75153500 0.75153500 0.25501200 1
O O15 1 0.75153500 0.25501200 0.75153500 1
|
# generated using pymatgen
data_Li4Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06625417
_cell_length_b 6.06625417
_cell_length_c 14.79140828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3BiO8
_chemical_formula_sum 'Li12 Ni9 Bi3 O24'
_cell_volume 471.39108249
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.83333333 0.16666667 0.16666667 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.33333333 0.16666667 0.16666667 1.0
Li Li3 1 0.33333333 0.66666667 0.16666667 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.83333333 0.66666667 0.16666667 1.0
Li Li6 1 0.00000000 0.50000000 0.50000000 1.0
Li Li7 1 1.00000000 1.00000000 0.50000000 1.0
Li Li8 1 0.16666667 0.83333333 0.83333333 1.0
Li Li9 1 0.50000000 0.00000000 0.50000000 1.0
Li Li10 1 0.66666667 0.83333333 0.83333333 1.0
Li Li11 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni14 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni15 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni16 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni17 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni18 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni19 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni20 1 0.83333333 0.16666667 0.66666667 1.0
Bi Bi21 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi22 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.16782567 0.83217433 0.08063933 1.0
O O25 1 0.16782567 0.33565133 0.08063933 1.0
O O26 1 0.66434867 0.83217433 0.08063933 1.0
O O27 1 0.33333333 0.66666667 0.40473667 1.0
O O28 1 0.33333333 0.66666667 0.92859667 1.0
O O29 1 0.00231800 0.50115900 0.25269400 1.0
O O30 1 0.49884100 0.99768200 0.25269400 1.0
O O31 1 0.49884100 0.50115900 0.25269400 1.0
O O32 1 0.83449233 0.16550767 0.41397267 1.0
O O33 1 0.83449233 0.66898467 0.41397267 1.0
O O34 1 0.33101533 0.16550767 0.41397267 1.0
O O35 1 0.00000000 0.00000000 0.73807000 1.0
O O36 1 0.00000000 0.00000000 0.26193000 1.0
O O37 1 0.66898467 0.83449233 0.58602733 1.0
O O38 1 0.16550767 0.33101533 0.58602733 1.0
O O39 1 0.16550767 0.83449233 0.58602733 1.0
O O40 1 0.50115900 0.49884100 0.74730600 1.0
O O41 1 0.50115900 0.00231800 0.74730600 1.0
O O42 1 0.99768200 0.49884100 0.74730600 1.0
O O43 1 0.66666667 0.33333333 0.07140333 1.0
O O44 1 0.66666667 0.33333333 0.59526333 1.0
O O45 1 0.33565133 0.16782567 0.91936067 1.0
O O46 1 0.83217433 0.66434867 0.91936067 1.0
O O47 1 0.83217433 0.16782567 0.91936067 1.0
|
[
[
4.366343401367424,
4.950548471854884,
10.555960041930813
],
[
0,
0,
3.023905335
],
[
0.8711270321273102,
2.475274235927442,
1.5027164573102716
],
[
3.495216369240114,
2.4752742359274413,
6.029338249620542
],
[
4.366343401367424,
4.950548471854884,
7.532054706930815
],
[
3.495216369240114,
2.4752742359274413,
9.053243584620542
],
[
0.8711270321273102,
2.475274235927442,
4.526621792310271
],
[
0,
0,
0
],
[
2.647713448251217,
3.7205104457954596,
7.570250875791013
],
[
5.2535548681137385,
3.7205104457954596,
6.059640345556739
],
[
4.388485653367842,
1.2624492669046576,
7.570250875791014
],
[
1.831004047190126,
1.296697161232949,
3.1585291354462166
],
[
5.159428691290103,
3.653851310621934,
8.900147363794868
],
[
2.601947085112387,
3.6880992049502255,
4.4884256234500715
],
[
1.7368778703664898,
1.2300380260594228,
5.9990361536843455
],
[
4.342719290229011,
1.2300380260594233,
4.4884256234500715
]
] |
[
[
5.248178674225608,
0,
3.005432914620543
],
[
1.7422540642546205,
4.950548471854884,
3.0054329146205427
],
[
0,
0,
6.04781067
]
] |
[
3,
3,
3,
3,
28,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.612635
| 0
| 0.008783
| 166
| 166
|
[
"Bi",
"Li",
"Ni",
"O"
] |
mp-1207683
|
mp-1207683
|
TmMnSi
|
# generated using pymatgen
data_TmMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01496400
_cell_length_b 6.85058900
_cell_length_c 7.65036300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnSi
_chemical_formula_sum 'Tm4 Mn4 Si4'
_cell_volume 210.42222610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.51853400 0.18384200 1
Tm Tm1 1 0.75000000 0.48146600 0.81615800 1
Tm Tm2 1 0.75000000 0.98146600 0.68384200 1
Tm Tm3 1 0.25000000 0.01853400 0.31615800 1
Mn Mn4 1 0.25000000 0.63756700 0.55746700 1
Mn Mn5 1 0.75000000 0.36243300 0.44253300 1
Mn Mn6 1 0.75000000 0.86243300 0.05746700 1
Mn Mn7 1 0.25000000 0.13756700 0.94253300 1
Si Si8 1 0.25000000 0.78217000 0.88543600 1
Si Si9 1 0.75000000 0.21783000 0.11456400 1
Si Si10 1 0.75000000 0.71783000 0.38543600 1
Si Si11 1 0.25000000 0.28217000 0.61456400 1
|
# generated using pymatgen
data_TmMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01496400
_cell_length_b 6.85058900
_cell_length_c 7.65036300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnSi
_chemical_formula_sum 'Tm4 Mn4 Si4'
_cell_volume 210.42222610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.51853400 0.81615800 1.0
Tm Tm1 1 0.75000000 0.48146600 0.18384200 1.0
Tm Tm2 1 0.75000000 0.98146600 0.31615800 1.0
Tm Tm3 1 0.25000000 0.01853400 0.68384200 1.0
Mn Mn4 1 0.25000000 0.63756700 0.44253300 1.0
Mn Mn5 1 0.75000000 0.36243300 0.55746700 1.0
Mn Mn6 1 0.75000000 0.86243300 0.94253300 1.0
Mn Mn7 1 0.25000000 0.13756700 0.05746700 1.0
Si Si8 1 0.25000000 0.78217000 0.11456400 1.0
Si Si9 1 0.75000000 0.21783000 0.88543600 1.0
Si Si10 1 0.75000000 0.71783000 0.61456400 1.0
Si Si11 1 0.25000000 0.28217000 0.38543600 1.0
|
[
[
1.0037409999999998,
3.5522633165260005,
1.4064580346460003
],
[
3.011223,
3.2983256834740002,
6.243904965354001
],
[
3.0112229999999998,
6.723620183474,
5.231639534646
],
[
1.003741,
0.126968816526,
2.4187234653539997
],
[
1.0037409999999998,
4.367709476963,
4.264824910521001
],
[
3.011223,
2.482879523037,
3.385538089479
],
[
3.0112229999999998,
5.908174023037001,
0.4396434105210005
],
[
1.003741,
0.942414976963,
7.210719589478999
],
[
1.0037409999999998,
5.35832519813,
6.773906813268
],
[
3.011223,
1.49226380187,
0.8764561867320002
],
[
3.0112229999999998,
4.91755830187,
2.9487253132680005
],
[
1.0037409999999998,
1.9330306981299998,
4.701637686732
]
] |
[
[
4.014964,
0,
2.4584564056459267e-16
],
[
-4.1947759455620338e-16,
6.850589,
4.1947759455620338e-16
],
[
0,
0,
7.650363
]
] |
[
69,
69,
69,
69,
25,
25,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.515241
| 0
| 0.030579
| 62
| 62
|
[
"Mn",
"Si",
"Tm"
] |
mp-1094169
|
mp-1094169
|
LaMg3
|
# generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93713600
_cell_length_b 6.93713600
_cell_length_c 5.26703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg3
_chemical_formula_sum 'La2 Mg6'
_cell_volume 219.51127932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666700 0.33333300 0.75000000 1
La La1 1 0.33333300 0.66666700 0.25000000 1
Mg Mg2 1 0.16113100 0.83886900 0.75000000 1
Mg Mg3 1 0.67773700 0.83886900 0.75000000 1
Mg Mg4 1 0.16113100 0.32226300 0.75000000 1
Mg Mg5 1 0.83886900 0.16113100 0.25000000 1
Mg Mg6 1 0.83886900 0.67773700 0.25000000 1
Mg Mg7 1 0.32226300 0.16113100 0.25000000 1
|
# generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93713600
_cell_length_b 6.93713600
_cell_length_c 5.26703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg3
_chemical_formula_sum 'La2 Mg6'
_cell_volume 219.51127953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.66666667 0.33333333 0.75000000 1.0
La La1 1 0.33333333 0.66666667 0.25000000 1.0
Mg Mg2 1 0.16113100 0.83886900 0.75000000 1.0
Mg Mg3 1 0.67773800 0.83886900 0.75000000 1.0
Mg Mg4 1 0.16113100 0.32226200 0.75000000 1.0
Mg Mg5 1 0.83886900 0.16113100 0.25000000 1.0
Mg Mg6 1 0.83886900 0.67773800 0.25000000 1.0
Mg Mg7 1 0.32226200 0.16113100 0.25000000 1.0
|
[
[
1.3167575000000007,
2.002578669511486,
3.4685679982524222
],
[
3.9502725000000014,
4.005157339022974,
-3.4951575661198813e-9
],
[
1.316757500000002,
5.039703497743295,
1.7918865043780297
],
[
1.3167575000000014,
1.936071029318341,
0.000003466878459585189
],
[
1.3167575000000027,
5.039703497743294,
-1.7918795760379687
],
[
3.9502725000000005,
0.9680325107911648,
1.6766814903792349
],
[
3.9502725000000005,
0.9680325107911655,
5.260447570795233
],
[
3.950272500000002,
4.071664979216119,
3.468564527878805
]
] |
[
[
5.26703,
0,
3.225125715256542e-16
],
[
2.300103003369136e-15,
6.00773600853446,
-3.4685680052427355
],
[
0,
0,
6.937136
]
] |
[
57,
57,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.091867
| 0
| 0.040593
| 194
| 194
|
[
"La",
"Mg"
] |
mp-1077906
|
mp-1077906
|
CO2
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46748124
_cell_length_b 3.46748124
_cell_length_c 6.81469500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.78130989
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C2 O4'
_cell_volume 81.65085341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.19158400 0.19158400 0.88925200 1
O O3 1 0.80841600 0.80841600 0.11074800 1
O O4 1 0.30841600 0.30841600 0.38925200 1
O O5 1 0.69158400 0.69158400 0.61074800 1
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69494199
_cell_length_b 5.10403999
_cell_length_c 6.81469500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 163.30170646
_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
C C0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.50000000 0.00000000 0.50000000 1.0
C C2 1 0.50000000 0.50000000 0.00000000 1.0
C C3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.19158400 0.00000000 0.88925200 1.0
O O5 1 0.80841600 0.00000000 0.11074800 1.0
O O6 1 0.30841600 0.00000000 0.38925200 1.0
O O7 1 0.69158400 0.00000000 0.61074800 1.0
O O8 1 0.69158400 0.50000000 0.88925200 1.0
O O9 1 0.30841600 0.50000000 0.11074800 1.0
O O10 1 0.80841600 0.50000000 0.38925200 1.0
O O11 1 0.19158400 0.50000000 0.61074800 1.0
|
[
[
0,
0,
0
],
[
1.589228521306062,
1.7277073799602345,
3.4073475
],
[
0.6089415140518012,
0.6620021813646031,
0.7547138418599991
],
[
2.569515528560323,
2.7934125785558654,
6.059981158140001
],
[
0.980287007254261,
1.0657051985956314,
4.162061341860001
],
[
2.1981700353578635,
2.389709561324838,
2.6526336581400005
]
] |
[
[
3.46748124,
0,
2.1232199008347477e-16
],
[
-0.28902419738787605,
3.455414759920469,
2.1232199008347477e-16
],
[
0,
0,
6.814695
]
] |
[
6,
6,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.739035
| 6.7907
| 0.031089
| 64
| 64
|
[
"C",
"O"
] |
mp-752648
|
mp-752648
|
Ba3(BrO)2
|
# generated using pymatgen
data_Ba3(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20069600
_cell_length_b 7.59881100
_cell_length_c 7.89815471
_cell_angle_alpha 65.24476271
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(BrO)2
_chemical_formula_sum 'Ba6 Br4 O4'
_cell_volume 446.94904290
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.87531900 0.59122400 0.77646000 1
Ba Ba3 1 0.37531900 0.40877600 0.72354000 1
Ba Ba4 1 0.62468100 0.59122400 0.27646000 1
Ba Ba5 1 0.12468100 0.40877600 0.22354000 1
Br Br6 1 0.35138300 0.81468300 0.92733100 1
Br Br7 1 0.14861700 0.81468300 0.42733100 1
Br Br8 1 0.85138300 0.18531700 0.57266900 1
Br Br9 1 0.64861700 0.18531700 0.07266900 1
O O10 1 0.60997800 0.66017700 0.56642500 1
O O11 1 0.10997800 0.33982300 0.93357500 1
O O12 1 0.89002200 0.66017700 0.06642500 1
O O13 1 0.39002200 0.33982300 0.43357500 1
|
# generated using pymatgen
data_Ba3(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59881100
_cell_length_b 8.20069600
_cell_length_c 7.89815471
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.75523729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(BrO)2
_chemical_formula_sum 'Ba6 Br4 O4'
_cell_volume 446.94904306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.40877600 0.12468100 0.77646000 1.0
Ba Ba3 1 0.59122400 0.62468100 0.72354000 1.0
Ba Ba4 1 0.40877600 0.37531900 0.27646000 1.0
Ba Ba5 1 0.59122400 0.87531900 0.22354000 1.0
Br Br6 1 0.18531700 0.64861700 0.92733100 1.0
Br Br7 1 0.18531700 0.85138300 0.42733100 1.0
Br Br8 1 0.81468300 0.14861700 0.57266900 1.0
Br Br9 1 0.81468300 0.35138300 0.07266900 1.0
O O10 1 0.33982300 0.39002200 0.56642500 1.0
O O11 1 0.66017700 0.89002200 0.93357500 1.0
O O12 1 0.33982300 0.10997800 0.06642500 1.0
O O13 1 0.66017700 0.60997800 0.43357500 1.0
|
[
[
-1.6536475009253357,
3.5861765012973352,
4.100348
],
[
0,
0,
0
],
[
0.538229288199028,
5.569045212394657,
1.022470977976002
],
[
2.099639209024966,
5.1894842914973465,
5.122818977976001
],
[
2.191876789124364,
1.982868711097322,
3.0778770220240004
],
[
3.753286709950301,
1.6033077902000126,
7.178225022024001
],
[
-1.658768323274185,
6.651145282249118,
5.319110837432001
],
[
-0.005120822348849668,
3.064968780951783,
6.981933162568001
],
[
4.296636820498179,
4.107384221642887,
1.2187628374320008
],
[
5.950284321423514,
0.5212077203455521,
2.8815851625680007
],
[
0.7089161790297336,
4.0626000494946855,
3.1984518553120007
],
[
1.9289523181942594,
6.695929454397319,
7.2987998553120015
],
[
2.3625636799550693,
0.47642354819735067,
0.9018961446880004
],
[
3.5825998191195954,
3.1097529530999837,
5.002244144688001
]
] |
[
[
7.598811,
0,
4.65292978423785e-16
],
[
-3.3072950018506706,
7.172353002594669,
4.836224942386046e-16
],
[
0,
0,
8.200696
]
] |
[
56,
56,
56,
56,
56,
56,
35,
35,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.751669
| 2.2934
| 0.035276
| 14
| 14
|
[
"Ba",
"Br",
"O"
] |
mp-5313
|
mp-5313
|
HoCo3B2
|
# generated using pymatgen
data_HoCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98077329
_cell_length_b 4.98077329
_cell_length_c 3.02885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999063
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo3B2
_chemical_formula_sum 'Ho1 Co3 B2'
_cell_volume 65.07317369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
B B4 1 0.66666700 0.33333300 0.00000000 1
B B5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_HoCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98077329
_cell_length_b 4.98077329
_cell_length_c 3.02885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo3B2
_chemical_formula_sum 'Ho1 Co3 B2'
_cell_volume 65.07316742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.66666667 0.33333333 0.00000000 1.0
B B5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5144250000000008,
2.156738303451087,
1.245192969792748
],
[
1.514425,
1.039864438916084e-16,
2.4903866449999996
],
[
1.5144250000000008,
2.156738303451087,
-1.2451936752072523
],
[
3.0288500000000003,
1.4378255356340583,
2.490386409861832
],
[
1.1009627680492862e-15,
2.8756510712681167,
-4.702763370016363e-7
]
] |
[
[
3.02885,
0,
1.8546357287987302e-16
],
[
1.651444152073929e-15,
4.313476606902174,
-2.490387350414505
],
[
0,
0,
4.98077329
]
] |
[
67,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.508125
| 0
| 0
| 191
| 191
|
[
"Ho",
"Co",
"B"
] |
mp-1217211
|
mp-1217211
|
U3SiPt5
|
# generated using pymatgen
data_U3SiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37120670
_cell_length_b 8.37120670
_cell_length_c 8.37120670
_cell_angle_alpha 130.28617057
_cell_angle_beta 126.91846055
_cell_angle_gamma 75.68317669
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3SiPt5
_chemical_formula_sum 'U6 Si2 Pt10'
_cell_volume 348.05932392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.26486900 0.54671700 0.71467200 1
U U1 1 0.73513100 0.44980300 0.28184800 1
U U2 1 0.33204400 0.04671700 0.28184800 1
U U3 1 0.66795600 0.94980300 0.71467200 1
U U4 1 0.11562200 0.75111700 0.36673900 1
U U5 1 0.88437800 0.25111700 0.63549500 1
Si Si6 1 0.72038500 0.74972500 0.97011000 1
Si Si7 1 0.27961500 0.24972500 0.02934000 1
Pt Pt8 1 0.04480000 0.89090300 0.73017600 1
Pt Pt9 1 0.95520100 0.68537700 0.84610400 1
Pt Pt10 1 0.66072700 0.39090300 0.84610400 1
Pt Pt11 1 0.33927300 0.18537700 0.73017600 1
Pt Pt12 1 0.96662200 0.10302000 0.27076600 1
Pt Pt13 1 0.03337800 0.30414400 0.13639800 1
Pt Pt14 1 0.33225400 0.60302000 0.13639800 1
Pt Pt15 1 0.66774600 0.80414400 0.27076600 1
Pt Pt16 1 0.45790400 0.55439400 0.51229800 1
Pt Pt17 1 0.54209600 0.05439400 0.09649000 1
|
# generated using pymatgen
data_U3SiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03773400
_cell_length_b 7.48108800
_cell_length_c 13.22165001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3SiPt5
_chemical_formula_sum 'U12 Si4 Pt20'
_cell_volume 696.11864860
_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
U U0 1 0.99826000 0.28358800 0.54845700 1.0
U U1 1 0.49826000 0.21641200 0.95154300 1.0
U U2 1 0.49826000 0.21641200 0.54845700 1.0
U U3 1 0.99826000 0.28358800 0.95154300 1.0
U U4 1 0.00111700 0.63437800 0.75000000 1.0
U U5 1 0.50111700 0.86562200 0.75000000 1.0
U U6 1 0.49826000 0.78358800 0.04845700 1.0
U U7 1 0.99826000 0.71641200 0.45154300 1.0
U U8 1 0.99826000 0.71641200 0.04845700 1.0
U U9 1 0.49826000 0.78358800 0.45154300 1.0
U U10 1 0.50111700 0.13437800 0.25000000 1.0
U U11 1 0.00111700 0.36562200 0.25000000 1.0
Si Si12 1 0.99972500 0.02961500 0.75000000 1.0
Si Si13 1 0.49972500 0.47038500 0.75000000 1.0
Si Si14 1 0.49972500 0.52961500 0.25000000 1.0
Si Si15 1 0.99972500 0.97038500 0.25000000 1.0
Pt Pt16 1 0.28813950 0.55796350 0.60276350 1.0
Pt Pt17 1 0.78813950 0.94203650 0.89723650 1.0
Pt Pt18 1 0.78813950 0.94203650 0.60276350 1.0
Pt Pt19 1 0.28813950 0.55796350 0.89723650 1.0
Pt Pt20 1 0.20358200 0.93281600 0.89943800 1.0
Pt Pt21 1 0.70358200 0.56718400 0.60056200 1.0
Pt Pt22 1 0.70358200 0.56718400 0.89943800 1.0
Pt Pt23 1 0.20358200 0.93281600 0.60056200 1.0
Pt Pt24 1 0.80439400 0.29209600 0.75000000 1.0
Pt Pt25 1 0.30439400 0.20790400 0.75000000 1.0
Pt Pt26 1 0.78813950 0.05796350 0.10276350 1.0
Pt Pt27 1 0.28813950 0.44203650 0.39723650 1.0
Pt Pt28 1 0.28813950 0.44203650 0.10276350 1.0
Pt Pt29 1 0.78813950 0.05796350 0.39723650 1.0
Pt Pt30 1 0.70358200 0.43281600 0.39943800 1.0
Pt Pt31 1 0.20358200 0.06718400 0.10056200 1.0
Pt Pt32 1 0.20358200 0.06718400 0.39943800 1.0
Pt Pt33 1 0.70358200 0.43281600 0.10056200 1.0
Pt Pt34 1 0.30439400 0.79209600 0.25000000 1.0
Pt Pt35 1 0.80439400 0.70790400 0.25000000 1.0
|
[
[
1.7338916993825222,
4.786491474703609,
3.7718487724556904
],
[
3.081021125481746,
1.7245813472881293,
-1.69149224564201
],
[
5.030807471211029,
4.349110157886314,
2.5172388638451224
],
[
-0.21589464634676078,
2.1619626641054253,
-0.4368823370314408
],
[
0.23400267436350333,
5.75824956016741,
0.4864085767624231
],
[
4.617398388379718,
0.7528232618243281,
1.5770440128225833
],
[
1.1616651855143099,
1.820593627121219,
2.5121333297913555
],
[
3.671957918836366,
4.690479194870519,
-0.4404447301880383
],
[
2.897400058999478,
6.219376759566509,
1.4300741234831202
],
[
5.619716677889856,
0.29168955135240743,
-1.0648450863488244
],
[
0.6583663333658101,
2.209031209535603,
4.968173861650927
],
[
1.4729943237960625,
4.302041612456136,
-1.6446058225904312
],
[
1.8905008415526081,
0.2173265886524404,
0.6723138946289253
],
[
-0.8390745276068933,
6.293746233339299,
3.151556253000798
],
[
4.100982747446046,
4.3477428325936955,
-2.9274251576782606
],
[
3.336204483362404,
2.1633299893980427,
3.792958373443301
],
[
-0.4921566878022116,
3.529626532510434,
2.212564587752051
],
[
2.8311056608494582,
2.9814462894813043,
1.014833834327388
]
] |
[
[
6.3857609168627345,
0,
-2.9583369318646846
],
[
-1.5486256440077841,
6.511072821991739,
-3.3428082538445243
],
[
0,
0,
8.3712067
]
] |
[
92,
92,
92,
92,
92,
92,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.730767
| 0
| 0
| 46
| 46
|
[
"Pt",
"Si",
"U"
] |
mp-36305
|
mp-36305
|
Pr2UTe4
|
# generated using pymatgen
data_Pr2UTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23548266
_cell_length_b 8.23548266
_cell_length_c 8.23548266
_cell_angle_alpha 109.37930869
_cell_angle_beta 109.37930869
_cell_angle_gamma 109.65520133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2UTe4
_chemical_formula_sum 'Pr4 U2 Te8'
_cell_volume 429.97372777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00032500 0.37500000 0.12532500 1
Pr Pr1 1 0.24967500 0.87500000 0.87467500 1
Pr Pr2 1 0.62500000 0.75032500 0.62532500 1
Pr Pr3 1 0.12500000 0.99967500 0.37467500 1
U U4 1 0.75000000 0.25000000 0.50000000 1
U U5 1 0.50000000 0.50000000 0.00000000 1
Te Te6 1 0.38094100 0.28049900 0.25091900 1
Te Te7 1 0.22042000 0.46950100 0.60044300 1
Te Te8 1 0.86997700 0.61905900 0.89955700 1
Te Te9 1 0.38002300 0.77958000 0.24908100 1
Te Te10 1 0.86905900 0.61997700 0.39955700 1
Te Te11 1 0.53049900 0.13094100 0.75091900 1
Te Te12 1 0.71950100 0.97042000 0.10044300 1
Te Te13 1 0.02958000 0.13002300 0.74908100 1
|
# generated using pymatgen
data_Pr2UTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52030000
_cell_length_b 9.52030000
_cell_length_c 9.48791201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2UTe4
_chemical_formula_sum 'Pr8 U4 Te16'
_cell_volume 859.94745677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.37532500 0.25000000 0.37500000 1.0
Pr Pr1 1 0.62467500 0.75000000 0.37500000 1.0
Pr Pr2 1 0.75000000 0.12467500 0.12500000 1.0
Pr Pr3 1 0.25000000 0.87532500 0.12500000 1.0
Pr Pr4 1 0.87532500 0.75000000 0.87500000 1.0
Pr Pr5 1 0.12467500 0.25000000 0.87500000 1.0
Pr Pr6 1 0.25000000 0.62467500 0.62500000 1.0
Pr Pr7 1 0.75000000 0.37532500 0.62500000 1.0
U U8 1 0.00000000 0.50000000 0.25000000 1.0
U U9 1 0.00000000 0.00000000 0.50000000 1.0
U U10 1 0.50000000 0.00000000 0.75000000 1.0
U U11 1 0.50000000 0.50000000 0.00000000 1.0
Te Te12 1 0.17568050 0.92476150 0.79473950 1.0
Te Te13 1 0.17568050 0.57523850 0.95526050 1.0
Te Te14 1 0.57523850 0.67568050 0.70526050 1.0
Te Te15 1 0.92476150 0.67568050 0.54473950 1.0
Te Te16 1 0.32431950 0.92476150 0.45526050 1.0
Te Te17 1 0.57523850 0.82431950 0.04473950 1.0
Te Te18 1 0.92476150 0.82431950 0.20526050 1.0
Te Te19 1 0.32431950 0.57523850 0.29473950 1.0
Te Te20 1 0.67568050 0.42476150 0.29473950 1.0
Te Te21 1 0.67568050 0.07523850 0.45526050 1.0
Te Te22 1 0.07523850 0.17568050 0.20526050 1.0
Te Te23 1 0.42476150 0.17568050 0.04473950 1.0
Te Te24 1 0.82431950 0.42476150 0.95526050 1.0
Te Te25 1 0.07523850 0.32431950 0.54473950 1.0
Te Te26 1 0.42476150 0.32431950 0.70526050 1.0
Te Te27 1 0.82431950 0.07523850 0.79473950 1.0
|
[
[
5.828703495787404,
1.6779130083886575,
4.1242018795111255
],
[
0.9723768971722302,
0.002184126275063738,
2.7449298647499893
],
[
2.426905158239238,
0.8400485673318605,
6.862671194842511
],
[
2.4385735911071866,
4.200242836659301,
2.7391623816384723
],
[
0.9810381419633034,
5.040291403991161,
-1.3850394975946072
],
[
-1.935601643613211,
3.3601942693274407,
2.7327018322198677
],
[
5.705011116002153,
0.1987890929734114,
-1.0581600311732975
],
[
-0.2601893148620656,
5.840407422626335,
1.606580375547189
],
[
-2.00500877171122,
4.835332994339265,
5.724318935357208
],
[
3.7801310402407213,
3.565159399367876,
-2.4431912934700883
],
[
3.8114797146674375,
1.4813080416903093,
1.6151630816131266
],
[
0.4639382862368304,
2.553895493236705,
4.686862507053263
],
[
3.620693656700094,
5.846583459693357,
0.23011534846131979
],
[
0.47465598288532257,
2.5600782506922677,
0.5691184069749486
]
] |
[
[
7.768881214766241,
0,
-2.7327018318488188
],
[
-3.8712032872264226,
6.720388538654881,
-2.7700789955602647
],
[
0,
0,
8.23548266
]
] |
[
59,
59,
59,
59,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.388288
| 0
| 0.048237
| 122
| 122
|
[
"Pr",
"Te",
"U"
] |
mp-1104810
|
mp-1104810
|
Sr(GaS2)2
|
# generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07905751
_cell_length_b 6.07905751
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25295467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaS2)2
_chemical_formula_sum 'Sr2 Ga4 S8'
_cell_volume 340.89956542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.75000000 1
Sr Sr1 1 0.50000000 0.50000000 0.25000000 1
Ga Ga2 1 0.76267300 0.23930900 0.50000000 1
Ga Ga3 1 0.23732700 0.76069100 0.50000000 1
Ga Ga4 1 0.76069100 0.23732700 0.00000000 1
Ga Ga5 1 0.23930900 0.76267300 0.00000000 1
S S6 1 0.35184200 0.18138200 0.50000000 1
S S7 1 0.64815800 0.81861800 0.50000000 1
S S8 1 0.81861800 0.64815800 0.00000000 1
S S9 1 0.18138200 0.35184200 0.00000000 1
S S10 1 0.50000000 0.00000000 0.83656000 1
S S11 1 0.00000000 0.50000000 0.66344000 1
S S12 1 0.50000000 0.00000000 0.16344000 1
S S13 1 0.00000000 0.50000000 0.33656000 1
|
# generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05580000
_cell_length_b 10.54263000
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaS2)2
_chemical_formula_sum 'Sr4 Ga8 S16'
_cell_volume 681.79913031
_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 0.00000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.00099100 0.23831800 0.00000000 1.0
Ga Ga5 1 0.49900900 0.26168200 0.00000000 1.0
Ga Ga6 1 0.99900900 0.23831800 0.50000000 1.0
Ga Ga7 1 0.50099100 0.26168200 0.50000000 1.0
Ga Ga8 1 0.50099100 0.73831800 0.00000000 1.0
Ga Ga9 1 0.99900900 0.76168200 0.00000000 1.0
Ga Ga10 1 0.49900900 0.73831800 0.50000000 1.0
Ga Ga11 1 0.00099100 0.76168200 0.50000000 1.0
S S12 1 0.76661200 0.41477000 0.00000000 1.0
S S13 1 0.73338800 0.08523000 0.00000000 1.0
S S14 1 0.23338800 0.41477000 0.50000000 1.0
S S15 1 0.26661200 0.08523000 0.50000000 1.0
S S16 1 0.75000000 0.25000000 0.33656000 1.0
S S17 1 0.25000000 0.25000000 0.16344000 1.0
S S18 1 0.75000000 0.25000000 0.66344000 1.0
S S19 1 0.25000000 0.25000000 0.83656000 1.0
S S20 1 0.26661200 0.91477000 0.00000000 1.0
S S21 1 0.23338800 0.58523000 0.00000000 1.0
S S22 1 0.73338800 0.91477000 0.50000000 1.0
S S23 1 0.76661200 0.58523000 0.50000000 1.0
S S24 1 0.25000000 0.75000000 0.33656000 1.0
S S25 1 0.75000000 0.75000000 0.16344000 1.0
S S26 1 0.25000000 0.75000000 0.66344000 1.0
S S27 1 0.75000000 0.75000000 0.83656000 1.0
|
[
[
3.0278999988382713,
1.121512738119987e-16,
2.6697830000000007
],
[
3.0278999988382713,
1.121512738119987e-16,
8.009349
],
[
-0.00600129779769747,
2.5124984953317004,
5.3395660000000005
],
[
3.0339012966359693,
2.7588165025528495,
5.339566000000001
],
[
0.006001297797697824,
2.5124984953317004,
10.679132
],
[
3.0218987010405742,
2.7588165025528495,
1.499755820206384e-15
],
[
1.4133510498577333,
4.37276664334515,
5.339566000000001
],
[
1.6145489489805385,
0.8985483545394001,
5.3395660000000005
],
[
-1.413351049857732,
4.37276664334515,
6.19938863765498e-16
],
[
4.441251048696005,
0.8985483545394003,
10.679132000000001
],
[
1.5139499994191359,
2.635657498942275,
1.7453973340800013
],
[
-1.5139499994191354,
2.635657498942275,
3.5941686659199994
],
[
1.5139499994191359,
2.635657498942275,
8.93373466592
],
[
-1.5139499994191354,
2.635657498942275,
7.08496333408
]
] |
[
[
6.055799997676543,
0,
1.71546852216065e-15
],
[
-3.027899998838271,
5.27131499788455,
3.7223491607270897e-16
],
[
0,
0,
10.679132
]
] |
[
38,
38,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.445885
| 2.7824
| 0.013419
| 66
| 66
|
[
"Ga",
"S",
"Sr"
] |
mp-12047
|
mp-12047
|
K3Na(RuO4)2
|
# generated using pymatgen
data_K3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08125944
_cell_length_b 6.08125944
_cell_length_c 7.80113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999390
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na(RuO4)2
_chemical_formula_sum 'K3 Na1 Ru2 O8'
_cell_volume 249.84766367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.34565900 1
K K1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 0.33333300 0.66666700 0.65434100 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 0.66666700 0.33333300 0.78654100 1
Ru Ru5 1 0.33333300 0.66666700 0.21345900 1
O O6 1 0.17556200 0.35112400 0.30434100 1
O O7 1 0.64887600 0.82443800 0.30434100 1
O O8 1 0.17556200 0.82443800 0.30434100 1
O O9 1 0.82443800 0.64887600 0.69565900 1
O O10 1 0.82443800 0.17556200 0.69565900 1
O O11 1 0.35112400 0.17556200 0.69565900 1
O O12 1 0.66666700 0.33333300 0.01351300 1
O O13 1 0.33333300 0.66666700 0.98648700 1
|
# generated using pymatgen
data_K3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08125944
_cell_length_b 6.08125944
_cell_length_c 7.80113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na(RuO4)2
_chemical_formula_sum 'K3 Na1 Ru2 O8'
_cell_volume 249.84764835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.34565900 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
K K2 1 0.33333333 0.66666667 0.65434100 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.66666667 0.33333333 0.78654100 1.0
Ru Ru5 1 0.33333333 0.66666667 0.21345900 1.0
O O6 1 0.17556200 0.35112400 0.30434100 1.0
O O7 1 0.64887600 0.82443800 0.30434100 1.0
O O8 1 0.17556200 0.82443800 0.30434100 1.0
O O9 1 0.82443800 0.64887600 0.69565900 1.0
O O10 1 0.82443800 0.17556200 0.69565900 1.0
O O11 1 0.35112400 0.17556200 0.69565900 1.0
O O12 1 0.66666667 0.33333333 0.01351300 1.0
O O13 1 0.33333333 0.66666667 0.98648700 1.0
|
[
[
6.0144482506232996e-18,
3.51101666678898,
5.104599859671001
],
[
0,
0,
0
],
[
3.0406300003505176,
1.7555083333944905,
2.6965311403290015
],
[
0,
0,
3.9005655
],
[
6.0144482506232996e-18,
3.51101666678898,
1.6652216221289995
],
[
3.0406300003505176,
1.7555083333944905,
6.135909377871001
],
[
4.4798027483364224,
0.9246016620822105,
5.426926990329002
],
[
1.6014572523646122,
0.9246016620822107,
5.426926990329001
],
[
3.0406300003505153,
3.4173216760190503,
5.426926990329002
],
[
-1.4391727479859058,
4.341923338101261,
2.3742040096709993
],
[
7.296531796282902e-16,
1.8492033241644201,
2.374204009671
],
[
1.4391727479859033,
4.341923338101261,
2.374204009671001
],
[
6.0144482506232996e-18,
3.51101666678898,
7.695714316797001
],
[
3.0406300003505176,
1.7555083333944905,
0.10541668320300038
]
] |
[
[
6.081260000701035,
0,
1.7226807540341247e-15
],
[
-3.0406300003505193,
5.266525000183472,
3.723697453990313e-16
],
[
0,
0,
7.801131
]
] |
[
19,
19,
19,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.707169
| 0.5155
| 0.005936
| 164
| 164
|
[
"K",
"Na",
"O",
"Ru"
] |
mp-975909
|
mp-975909
|
LiAu3
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09027509
_cell_length_b 5.09027509
_cell_length_c 5.09027509
_cell_angle_alpha 133.49813348
_cell_angle_beta 133.49813348
_cell_angle_gamma 67.87293492
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li1 Au3'
_cell_volume 68.20969193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.25000000 0.75000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01886200
_cell_length_b 4.01886200
_cell_length_c 8.44636599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu3
_chemical_formula_sum 'Li2 Au6'
_cell_volume 136.41938350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Au Au2 1 0.50000000 0.00000000 0.75000000 1.0
Au Au3 1 0.00000000 0.50000000 0.75000000 1.0
Au Au4 1 0.50000000 0.50000000 0.00000000 1.0
Au Au5 1 0.00000000 0.50000000 0.25000000 1.0
Au Au6 1 0.50000000 0.00000000 0.25000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5989427429089975,
0.9072520466557148,
0.958656317916421
],
[
0.4118897551354015,
2.721756139967145,
0.9586563175237371
],
[
1.5054162490221996,
1.8145040933114298,
3.503793862720079
]
] |
[
[
3.6924692367957963,
0,
-1.5864812268872366
],
[
-0.6816367387513969,
3.6290081866228605,
-1.5864812276726046
],
[
0,
0,
5.09027509
]
] |
[
3,
79,
79,
79
] |
[
1,
1,
1
] | -0.354222
| 0
| 0.011945
| 139
| 139
|
[
"Li",
"Au"
] |
mp-1102855
|
mp-1102855
|
ScGeIr
|
# generated using pymatgen
data_ScGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14869600
_cell_length_b 6.51035400
_cell_length_c 7.52381600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeIr
_chemical_formula_sum 'Sc4 Ge4 Ir4'
_cell_volume 203.21435475
_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 0.25000000 0.01400700 0.31269200 1
Sc Sc1 1 0.25000000 0.51400700 0.18730800 1
Sc Sc2 1 0.75000000 0.98599300 0.68730800 1
Sc Sc3 1 0.75000000 0.48599300 0.81269200 1
Ge Ge4 1 0.25000000 0.28434100 0.62312400 1
Ge Ge5 1 0.25000000 0.78434100 0.87687600 1
Ge Ge6 1 0.75000000 0.71565900 0.37687600 1
Ge Ge7 1 0.75000000 0.21565900 0.12312400 1
Ir Ir8 1 0.25000000 0.16385200 0.94245000 1
Ir Ir9 1 0.25000000 0.66385200 0.55755000 1
Ir Ir10 1 0.75000000 0.83614800 0.05755000 1
Ir Ir11 1 0.75000000 0.33614800 0.44245000 1
|
# generated using pymatgen
data_ScGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14869600
_cell_length_b 6.51035400
_cell_length_c 7.52381600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeIr
_chemical_formula_sum 'Sc4 Ge4 Ir4'
_cell_volume 203.21435475
_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 0.25000000 0.01400700 0.68730800 1.0
Sc Sc1 1 0.25000000 0.51400700 0.81269200 1.0
Sc Sc2 1 0.75000000 0.98599300 0.31269200 1.0
Sc Sc3 1 0.75000000 0.48599300 0.18730800 1.0
Ge Ge4 1 0.25000000 0.28434100 0.37687600 1.0
Ge Ge5 1 0.25000000 0.78434100 0.12312400 1.0
Ge Ge6 1 0.75000000 0.71565900 0.62312400 1.0
Ge Ge7 1 0.75000000 0.21565900 0.87687600 1.0
Ir Ir8 1 0.25000000 0.16385200 0.05755000 1.0
Ir Ir9 1 0.25000000 0.66385200 0.44245000 1.0
Ir Ir10 1 0.75000000 0.83614800 0.94245000 1.0
Ir Ir11 1 0.75000000 0.33614800 0.55755000 1.0
|
[
[
1.037174,
0.09119052847800001,
2.352637072672
],
[
1.0371739999999998,
3.3463675284780003,
1.4092709273280002
],
[
3.1115219999999995,
6.419163471522,
5.171178927328
],
[
3.111522,
3.163986471522,
6.1145450726720005
],
[
1.0371739999999998,
1.851160566714,
4.6882703211840004
],
[
1.0371739999999998,
5.106337566714,
6.5974536788160005
],
[
3.1115219999999995,
4.659193433286001,
2.8355456788160005
],
[
3.111522,
1.4040164332860001,
0.9263623211840003
],
[
1.037174,
1.0667345236080001,
7.0908203892
],
[
1.0371739999999998,
4.321911523608001,
4.1949036108
],
[
3.1115219999999995,
5.4436194763920005,
0.4329956108000005
],
[
3.111522,
2.1884424763920003,
3.3289123892000005
]
] |
[
[
4.148696,
0,
2.540343638517714e-16
],
[
-3.986442093708084e-16,
6.510354,
3.986442093708084e-16
],
[
0,
0,
7.523816
]
] |
[
21,
21,
21,
21,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.95526
| 0
| 0
| 62
| 62
|
[
"Ge",
"Ir",
"Sc"
] |
mp-1103177
|
mp-1103177
|
FeSe2
|
# generated using pymatgen
data_FeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855000
_cell_length_b 5.78855000
_cell_length_c 5.78855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSe2
_chemical_formula_sum 'Fe4 Se8'
_cell_volume 193.95874568
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.12513000 0.87487000 0.37487000 1
Se Se5 1 0.87487000 0.37487000 0.12513000 1
Se Se6 1 0.37487000 0.12513000 0.87487000 1
Se Se7 1 0.62513000 0.62513000 0.62513000 1
Se Se8 1 0.87487000 0.12513000 0.62513000 1
Se Se9 1 0.12513000 0.62513000 0.87487000 1
Se Se10 1 0.62513000 0.87487000 0.12513000 1
Se Se11 1 0.37487000 0.37487000 0.37487000 1
|
# generated using pymatgen
data_FeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855000
_cell_length_b 5.78855000
_cell_length_c 5.78855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSe2
_chemical_formula_sum 'Fe4 Se8'
_cell_volume 193.95874568
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.12513000 0.87487000 0.37487000 1.0
Se Se5 1 0.87487000 0.37487000 0.12513000 1.0
Se Se6 1 0.37487000 0.12513000 0.87487000 1.0
Se Se7 1 0.62513000 0.62513000 0.62513000 1.0
Se Se8 1 0.87487000 0.12513000 0.62513000 1.0
Se Se9 1 0.12513000 0.62513000 0.87487000 1.0
Se Se10 1 0.62513000 0.87487000 0.12513000 1.0
Se Se11 1 0.37487000 0.37487000 0.37487000 1.0
|
[
[
2.894275,
2.894275,
3.5444646146022055e-16
],
[
2.894275,
0,
2.894275
],
[
-1.7722323073011028e-16,
2.894275,
2.894275
],
[
0,
0,
0
],
[
0.7243212614999996,
5.0642287385,
2.1699537385000003
],
[
5.0642287385,
2.1699537385,
0.7243212615000004
],
[
2.1699537385,
0.7243212615,
5.064228738500001
],
[
3.6185962614999996,
3.6185962614999996,
3.6185962615
],
[
5.0642287385,
0.7243212615,
3.6185962615
],
[
0.7243212614999998,
3.6185962614999996,
5.064228738500001
],
[
3.618596261499999,
5.0642287385,
0.7243212615000004
],
[
2.1699537385,
2.1699537385,
2.1699537385000003
]
] |
[
[
5.78855,
0,
3.5444646146022055e-16
],
[
-3.5444646146022055e-16,
5.78855,
3.5444646146022055e-16
],
[
0,
0,
5.78855
]
] |
[
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.640722
| 0.199
| 0.028999
| 205
| 205
|
[
"Fe",
"Se"
] |
mp-865953
|
mp-865953
|
AcYbZn2
|
# generated using pymatgen
data_AcYbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35826568
_cell_length_b 5.35826568
_cell_length_c 5.35826568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbZn2
_chemical_formula_sum 'Ac1 Yb1 Zn2'
_cell_volume 108.78217390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcYbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57773200
_cell_length_b 7.57773200
_cell_length_c 7.57773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbZn2
_chemical_formula_sum 'Ac4 Yb4 Zn8'
_cell_volume 435.12869483
_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 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0935961327375328,
2.187502803711189,
5.358265679999999
],
[
0,
0,
0
],
[
4.640394199106299,
3.2812542055667837,
8.037398519999998
],
[
1.5467980663687664,
1.0937514018555945,
2.6791328399999994
]
] |
[
[
4.6403941991063,
0,
2.6791328399999994
],
[
1.5467980663687657,
4.375005607422378,
2.6791328399999994
],
[
0,
0,
5.35826568
]
] |
[
89,
70,
30,
30
] |
[
1,
1,
1
] | -0.301038
| 0
| 0
| 225
| 225
|
[
"Ac",
"Yb",
"Zn"
] |
mp-1104490
|
mp-1104490
|
Pr(Al2Cr)4
|
# generated using pymatgen
data_Pr(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06387900
_cell_length_b 6.86132554
_cell_length_c 6.86132554
_cell_angle_alpha 82.17355001
_cell_angle_beta 68.34504590
_cell_angle_gamma 68.34504590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Al2Cr)4
_chemical_formula_sum 'Pr1 Al8 Cr4'
_cell_volume 205.93311133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34136900 0.65863100 1
Al Al2 1 0.00000000 0.65863100 0.34136900 1
Al Al3 1 0.65863100 0.34136900 0.34136900 1
Al Al4 1 0.34136900 0.65863100 0.65863100 1
Al Al5 1 0.50000000 0.77339300 0.22660700 1
Al Al6 1 0.50000000 0.22660700 0.77339300 1
Al Al7 1 0.72660700 0.77339300 0.77339300 1
Al Al8 1 0.27339300 0.22660700 0.22660700 1
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1
Cr Cr10 1 0.50000000 0.00000000 0.50000000 1
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1
Cr Cr12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Pr(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01854401
_cell_length_b 9.01854401
_cell_length_c 5.06387900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Al2Cr)4
_chemical_formula_sum 'Pr2 Al16 Cr8'
_cell_volume 411.86622322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.34136900 0.00000000 0.00000000 1.0
Al Al3 1 0.65863100 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.84136900 0.50000000 1.0
Al Al5 1 0.50000000 0.15863100 0.50000000 1.0
Al Al6 1 0.77339300 0.00000000 0.50000000 1.0
Al Al7 1 0.22660700 0.00000000 0.50000000 1.0
Al Al8 1 0.50000000 0.27339300 0.00000000 1.0
Al Al9 1 0.50000000 0.72660700 0.00000000 1.0
Al Al10 1 0.84136900 0.50000000 0.50000000 1.0
Al Al11 1 0.15863100 0.50000000 0.50000000 1.0
Al Al12 1 0.00000000 0.34136900 0.00000000 1.0
Al Al13 1 0.00000000 0.65863100 0.00000000 1.0
Al Al14 1 0.27339300 0.50000000 0.00000000 1.0
Al Al15 1 0.72660700 0.50000000 0.00000000 1.0
Al Al16 1 0.00000000 0.77339300 0.50000000 1.0
Al Al17 1 0.00000000 0.22660700 0.50000000 1.0
Cr Cr18 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr19 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr20 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr21 1 0.25000000 0.25000000 0.75000000 1.0
Cr Cr22 1 0.75000000 0.25000000 0.75000000 1.0
Cr Cr23 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr24 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr25 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.15656735524339,
4.200138377489664,
5.772357875752188
],
[
3.9031617498040276,
2.1769352456614848,
3.891946292611274
],
[
1.5499190181026685,
4.200138377489664,
2.957620079881881
],
[
0.8033243277202108,
2.1769352456614848,
4.838031545910432
],
[
1.8199816760385599,
1.4450895225214124,
2.277425752537073
],
[
5.239747429008859,
4.9319841006297365,
7.386878415826389
],
[
2.8865042944791552,
1.4450895225214124,
6.452552043622016
],
[
4.173224810568263,
4.9319841006297365,
3.211752124741446
],
[
2.3532428796122695,
0,
4.364988856255309
],
[
5.225248854961494e-16,
0,
3.4306625849697348
],
[
3.5298645525237085,
3.1885368115755743,
8.262814669151465
],
[
5.883107432135978,
3.1885368115755743,
9.197140940437041
]
] |
[
[
4.706485759224539,
0,
1.868652542571148
],
[
2.3532433458228783,
6.377073623151149,
0.9343264558528436
],
[
0,
0,
6.86132516993947
]
] |
[
59,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] |
[
1,
1,
1
] | -0.185654
| 0
| 0.040451
| 139
| 139
|
[
"Al",
"Cr",
"Pr"
] |
mp-1184972
|
mp-1184972
|
Li2InBi
|
# generated using pymatgen
data_Li2InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02486201
_cell_length_b 5.02486201
_cell_length_c 5.02486201
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InBi
_chemical_formula_sum 'Li2 In1 Bi1'
_cell_volume 89.71342172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10622800
_cell_length_b 7.10622800
_cell_length_c 7.10622800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InBi
_chemical_formula_sum 'Li8 In4 Bi4'
_cell_volume 358.85368741
_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
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4505527170571122,
1.0256956626996547,
2.5124310049999994
],
[
4.351658151171336,
3.0770869880989657,
7.537293014999999
],
[
0,
0,
0
],
[
2.901105434114224,
2.051391325399311,
5.024862009999998
]
] |
[
[
4.351658151171336,
0,
2.5124310049999994
],
[
1.4505527170571133,
4.102782650798621,
2.5124310049999994
],
[
0,
0,
5.02486201
]
] |
[
3,
3,
49,
83
] |
[
1,
1,
1
] | -0.355871
| 0.5193
| 0.002288
| 225
| 225
|
[
"Bi",
"In",
"Li"
] |
mp-14252
|
mp-14252
|
Ca3UO6
|
# generated using pymatgen
data_Ca3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78718122
_cell_length_b 6.78718122
_cell_length_c 6.78718077
_cell_angle_alpha 91.22866441
_cell_angle_beta 91.22866441
_cell_angle_gamma 91.22865786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3UO6
_chemical_formula_sum 'Ca6 U2 O12'
_cell_volume 312.43831745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93978400 0.44419400 0.74958400 1
Ca Ca1 1 0.74958400 0.93978400 0.44419400 1
Ca Ca2 1 0.55580600 0.25041600 0.06021600 1
Ca Ca3 1 0.25041600 0.06021600 0.55580600 1
Ca Ca4 1 0.06021600 0.55580600 0.25041600 1
Ca Ca5 1 0.44419400 0.74958400 0.93978400 1
U U6 1 0.00000000 0.00000000 0.00000000 1
U U7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.29358200 0.06360900 0.92630300 1
O O9 1 0.06360900 0.92630300 0.29358200 1
O O10 1 0.92630300 0.29358200 0.06360900 1
O O11 1 0.70641800 0.93639100 0.07369700 1
O O12 1 0.93639100 0.07369700 0.70641800 1
O O13 1 0.07369700 0.70641800 0.93639100 1
O O14 1 0.20590600 0.41314800 0.54155800 1
O O15 1 0.41314800 0.54155800 0.20590600 1
O O16 1 0.45844200 0.79409400 0.58685200 1
O O17 1 0.58685200 0.45844200 0.79409400 1
O O18 1 0.79409400 0.58685200 0.45844200 1
O O19 1 0.54155800 0.20590600 0.41314800 1
|
# generated using pymatgen
data_Ca3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70088611
_cell_length_b 9.70088611
_cell_length_c 11.50090717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3UO6
_chemical_formula_sum 'Ca18 U6 O36'
_cell_volume 937.31494498
_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
Ca Ca0 1 0.22859667 0.96160333 0.71118733 1.0
Ca Ca1 1 0.03839667 0.26699333 0.71118733 1.0
Ca Ca2 1 0.26699333 0.22859667 0.28881267 1.0
Ca Ca3 1 0.96160333 0.73300667 0.28881267 1.0
Ca Ca4 1 0.77140333 0.03839667 0.28881267 1.0
Ca Ca5 1 0.73300667 0.77140333 0.71118733 1.0
Ca Ca6 1 0.89526333 0.29493667 0.04452067 1.0
Ca Ca7 1 0.70506333 0.60032667 0.04452067 1.0
Ca Ca8 1 0.93366000 0.56193000 0.62214600 1.0
Ca Ca9 1 0.62827000 0.06634000 0.62214600 1.0
Ca Ca10 1 0.43807000 0.37173000 0.62214600 1.0
Ca Ca11 1 0.39967333 0.10473667 0.04452067 1.0
Ca Ca12 1 0.56193000 0.62827000 0.37785400 1.0
Ca Ca13 1 0.37173000 0.93366000 0.37785400 1.0
Ca Ca14 1 0.60032667 0.89526333 0.95547933 1.0
Ca Ca15 1 0.29493667 0.39967333 0.95547933 1.0
Ca Ca16 1 0.10473667 0.70506333 0.95547933 1.0
Ca Ca17 1 0.06634000 0.43807000 0.37785400 1.0
U U18 1 0.00000000 0.00000000 0.00000000 1.0
U U19 1 0.00000000 0.00000000 0.50000000 1.0
U U20 1 0.66666667 0.33333333 0.33333333 1.0
U U21 1 0.66666667 0.33333333 0.83333333 1.0
U U22 1 0.33333333 0.66666667 0.66666667 1.0
U U23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.86575067 0.50152833 0.42783133 1.0
O O25 1 0.63577767 0.13424933 0.42783133 1.0
O O26 1 0.49847167 0.36422233 0.42783133 1.0
O O27 1 0.13424933 0.49847167 0.57216867 1.0
O O28 1 0.36422233 0.86575067 0.57216867 1.0
O O29 1 0.50152833 0.63577767 0.57216867 1.0
O O30 1 0.81903533 0.84531267 0.38687067 1.0
O O31 1 0.02627733 0.18096467 0.38687067 1.0
O O32 1 0.84531267 0.02627733 0.61312933 1.0
O O33 1 0.97372267 0.81903533 0.61312933 1.0
O O34 1 0.18096467 0.15468733 0.61312933 1.0
O O35 1 0.15468733 0.97372267 0.38687067 1.0
O O36 1 0.53241733 0.83486167 0.76116467 1.0
O O37 1 0.30244433 0.46758267 0.76116467 1.0
O O38 1 0.16513833 0.69755567 0.76116467 1.0
O O39 1 0.80091600 0.83180500 0.90550200 1.0
O O40 1 0.03088900 0.19908400 0.90550200 1.0
O O41 1 0.16819500 0.96911100 0.90550200 1.0
O O42 1 0.48570200 0.17864600 0.72020400 1.0
O O43 1 0.69294400 0.51429800 0.72020400 1.0
O O44 1 0.51197933 0.35961067 0.94646267 1.0
O O45 1 0.64038933 0.15236867 0.94646267 1.0
O O46 1 0.84763133 0.48802067 0.94646267 1.0
O O47 1 0.82135400 0.30705600 0.72020400 1.0
O O48 1 0.19908400 0.16819500 0.09449800 1.0
O O49 1 0.96911100 0.80091600 0.09449800 1.0
O O50 1 0.83180500 0.03088900 0.09449800 1.0
O O51 1 0.46758267 0.16513833 0.23883533 1.0
O O52 1 0.69755567 0.53241733 0.23883533 1.0
O O53 1 0.83486167 0.30244433 0.23883533 1.0
O O54 1 0.15236867 0.51197933 0.05353733 1.0
O O55 1 0.35961067 0.84763133 0.05353733 1.0
O O56 1 0.17864600 0.69294400 0.27979600 1.0
O O57 1 0.30705600 0.48570200 0.27979600 1.0
O O58 1 0.51429800 0.82135400 0.27979600 1.0
O O59 1 0.48802067 0.64038933 0.05353733 1.0
|
[
[
3.762535262175638,
0.4085048299323472,
1.6099660310648354
],
[
0.37136887312829636,
1.6988200061833834,
3.727148034064328
],
[
5.0203460311604955,
3.013408303888815,
6.204747669522673
],
[
6.265563007620437,
5.085171456755818,
2.768963168175155
],
[
2.8743966185730954,
6.375486633006853,
4.886145171174648
],
[
1.6165858495882364,
3.770583159050385,
0.29136353271681004
],
[
0,
0,
0
],
[
3.3184659403743666,
3.3919957314696,
3.248055601119742
],
[
6.248957698906024,
4.792333681266584,
0.2611090084351462
],
[
0.3608490003367084,
6.352468549973101,
4.647583726401818
],
[
4.782526695653753,
0.4999598188442296,
6.241921120474323
],
[
0.3879741818427088,
1.9916577816726164,
6.235002193804337
],
[
6.276082880412026,
0.4315229129661005,
1.848527475837665
],
[
1.8544051850949803,
6.28403164409497,
0.25419008176516056
],
[
3.8640821758997212,
5.3871269167712414,
2.910553048900033
],
[
3.023555191576322,
3.981198958008795,
5.237532889991049
],
[
1.316676389958125,
3.6739248486864273,
2.6953281490656864
],
[
3.6133766891724113,
2.8027925049304043,
1.2585783122484344
],
[
2.7728497048490115,
1.3968645461679599,
3.5855581533394503
],
[
5.320255490790608,
3.110066614252773,
3.8007830531737965
]
] |
[
[
6.785620718829016,
0,
-0.14553478388025826
],
[
-0.14868883808028238,
6.7839914629392,
-0.14553478388025826
],
[
0,
0,
6.78718077
]
] |
[
20,
20,
20,
20,
20,
20,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.619776
| 2.2988
| 0
| 148
| 148
|
[
"Ca",
"O",
"U"
] |
mp-1185500
|
mp-1185500
|
LuMgAg2
|
# generated using pymatgen
data_LuMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89730277
_cell_length_b 4.89730277
_cell_length_c 4.89730277
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgAg2
_chemical_formula_sum 'Lu1 Mg1 Ag2'
_cell_volume 83.05310369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LuMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92583200
_cell_length_b 6.92583200
_cell_length_c 6.92583200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgAg2
_chemical_formula_sum 'Lu4 Mg4 Ag8'
_cell_volume 332.21241423
_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
Lu Lu0 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8274590725625997,
1.9993154837364413,
4.89730277
],
[
0,
0,
0
],
[
4.241188608843899,
2.998973225604661,
7.3459541549999985
],
[
1.4137295362812996,
0.9996577418682202,
2.4486513850000002
]
] |
[
[
4.2411886088439,
0,
2.4486513849999993
],
[
1.4137295362812985,
3.998630967472881,
2.448651385
],
[
0,
0,
4.897302769999999
]
] |
[
71,
12,
47,
47
] |
[
1,
1,
1
] | -0.305277
| 0
| 0
| 225
| 225
|
[
"Ag",
"Lu",
"Mg"
] |
mp-27724
|
mp-27724
|
BPS4
|
# generated using pymatgen
data_BPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69368385
_cell_length_b 6.69368385
_cell_length_c 6.69368385
_cell_angle_alpha 133.48033415
_cell_angle_beta 124.24002133
_cell_angle_gamma 75.47712437
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPS4
_chemical_formula_sum 'B1 P1 S4'
_cell_volume 175.19094309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.73078600 0.63359000 0.56462900 1
S S3 1 0.26921400 0.83384300 0.90280400 1
S S4 1 0.93103900 0.36641000 0.09719600 1
S S5 1 0.06896100 0.16615700 0.43537100 1
|
# generated using pymatgen
data_BPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28669200
_cell_length_b 6.26021600
_cell_length_c 10.58688799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPS4
_chemical_formula_sum 'B2 P2 S8'
_cell_volume 350.38188547
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.50000000 0.00000000 0.00000000 1.0
B B1 1 0.00000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.26628350 0.83091250 0.10012650 1.0
S S5 1 0.76628350 0.66908750 0.39987350 1.0
S S6 1 0.23371650 0.33091250 0.39987350 1.0
S S7 1 0.73371650 0.16908750 0.10012650 1.0
S S8 1 0.76628350 0.33091250 0.60012650 1.0
S S9 1 0.26628350 0.16908750 0.89987350 1.0
S S10 1 0.73371650 0.83091250 0.89987350 1.0
S S11 1 0.23371650 0.66908750 0.60012650 1.0
|
[
[
2.4285039600980904,
9.799321708359948e-18,
-1.0438613808516992
],
[
0,
0,
0
],
[
3.711227534699501,
1.4506922219658254,
-1.1885022980684063
],
[
2.157796717809559,
3.937928808017107,
1.891183602390491
],
[
0.7202515869560955,
0.37160469484865327,
4.804486756380219
],
[
0.6081210992308421,
5.017016335134279,
-2.150064424715526
]
] |
[
[
4.857007920196182,
0,
-2.0877227617033993
],
[
-1.2583094508481822,
5.388621029982932,
-2.927409270303213
],
[
0,
0,
6.69368385
]
] |
[
5,
15,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.646363
| 2.2994
| 0
| 23
| 23
|
[
"B",
"P",
"S"
] |
mp-865094
|
mp-865094
|
HfNbTc2
|
# generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632730
_cell_length_b 4.56632730
_cell_length_c 4.56632730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbTc2
_chemical_formula_sum 'Hf1 Nb1 Tc2'
_cell_volume 67.32651177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45776200
_cell_length_b 6.45776200
_cell_length_c 6.45776200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbTc2
_chemical_formula_sum 'Hf4 Nb4 Tc8'
_cell_volume 269.30604683
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.636370295862937,
1.864195313923468,
4.566327299999999
],
[
0,
0,
0
],
[
1.3181851479314688,
0.9320976569617347,
2.283163649999999
],
[
3.9545554437944053,
2.796292970885202,
6.84949095
]
] |
[
[
3.954555443794406,
0,
2.2831636499999997
],
[
1.318185147931468,
3.728390627846936,
2.2831636499999997
],
[
0,
0,
4.5663273
]
] |
[
72,
41,
43,
43
] |
[
1,
1,
1
] | -0.441974
| 0
| 0
| 225
| 225
|
[
"Hf",
"Nb",
"Tc"
] |
mp-568225
|
mp-568225
|
TbB4
|
# generated using pymatgen
data_TbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11916600
_cell_length_b 7.11916600
_cell_length_c 4.03146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB4
_chemical_formula_sum 'Tb4 B16'
_cell_volume 204.32472241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.81762000 0.31762000 0.00000000 1
Tb Tb1 1 0.31762000 0.18238000 0.00000000 1
Tb Tb2 1 0.68238000 0.81762000 0.00000000 1
Tb Tb3 1 0.18238000 0.68238000 0.00000000 1
B B4 1 0.53891000 0.32420700 0.50000000 1
B B5 1 0.82420700 0.03891100 0.50000000 1
B B6 1 0.03891100 0.17579300 0.50000000 1
B B7 1 0.32420700 0.46109000 0.50000000 1
B B8 1 0.67579300 0.53891000 0.50000000 1
B B9 1 0.50000000 0.50000000 0.79678900 1
B B10 1 0.96109000 0.82420700 0.50000000 1
B B11 1 0.58722200 0.08722200 0.50000000 1
B B12 1 0.41277800 0.91277800 0.50000000 1
B B13 1 0.08722200 0.41277800 0.50000000 1
B B14 1 0.46109000 0.67579300 0.50000000 1
B B15 1 0.17579300 0.96109000 0.50000000 1
B B16 1 0.00000000 0.00000000 0.79678900 1
B B17 1 0.50000000 0.50000000 0.20321100 1
B B18 1 0.91277800 0.58722200 0.50000000 1
B B19 1 0.00000000 0.00000000 0.20321100 1
|
# generated using pymatgen
data_TbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11916600
_cell_length_b 7.11916600
_cell_length_c 4.03146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB4
_chemical_formula_sum 'Tb4 B16'
_cell_volume 204.32472241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.31762000 0.81762000 0.00000000 1.0
Tb Tb1 1 0.18238000 0.31762000 0.00000000 1.0
Tb Tb2 1 0.81762000 0.68238000 0.00000000 1.0
Tb Tb3 1 0.68238000 0.18238000 0.00000000 1.0
B B4 1 0.32420700 0.53891000 0.50000000 1.0
B B5 1 0.03891000 0.82420700 0.50000000 1.0
B B6 1 0.17579300 0.03891000 0.50000000 1.0
B B7 1 0.46109000 0.32420700 0.50000000 1.0
B B8 1 0.53891000 0.67579300 0.50000000 1.0
B B9 1 0.50000000 0.50000000 0.79678900 1.0
B B10 1 0.82420700 0.96109000 0.50000000 1.0
B B11 1 0.08722200 0.58722200 0.50000000 1.0
B B12 1 0.91277800 0.41277800 0.50000000 1.0
B B13 1 0.41277800 0.08722200 0.50000000 1.0
B B14 1 0.67579300 0.46109000 0.50000000 1.0
B B15 1 0.96109000 0.17579300 0.50000000 1.0
B B16 1 0.00000000 0.00000000 0.79678900 1.0
B B17 1 0.50000000 0.50000000 0.20321100 1.0
B B18 1 0.58722200 0.91277800 0.50000000 1.0
B B19 1 0.00000000 0.00000000 0.20321100 1.0
|
[
[
-3.564195208357599e-16,
5.82077250492,
2.2611895049200004
],
[
4.031463,
2.26118950492,
1.29839349508
],
[
4.031463,
4.85797649508,
5.820772504920001
],
[
4.031463,
1.2983934950799998,
4.85797649508
],
[
2.0157314999999993,
3.83658974906,
2.3080834513620005
],
[
2.0157314999999993,
5.867666451362,
0.2770138682260005
],
[
2.0157315,
0.27701386822600005,
1.251499548638
],
[
2.0157315,
2.3080834513620005,
3.28257625094
],
[
2.0157314999999993,
4.811082548638,
3.8365897490600003
],
[
3.2122253723069996,
3.559583,
3.5595830000000004
],
[
2.0157314999999993,
6.84215925094,
5.867666451362001
],
[
2.0157314999999993,
4.180530896852,
0.6209478968520004
],
[
2.0157314999999993,
2.9386351031479996,
6.498218103148
],
[
2.0157314999999993,
0.6209478968519998,
2.9386351031479996
],
[
2.0157315,
3.28257625094,
4.811082548638
],
[
2.0157315,
1.251499548638,
6.84215925094
],
[
3.2122253723069996,
0,
1.9669207601678411e-16
],
[
0.8192376276929997,
3.559583,
3.5595830000000004
],
[
2.015731499999999,
6.498218103148,
4.180530896852001
],
[
0.8192376276929999,
0,
5.016383692476517e-17
]
] |
[
[
4.031463,
0,
2.468559129415493e-16
],
[
-4.359231927249333e-16,
7.119166,
4.359231927249333e-16
],
[
0,
0,
7.119166
]
] |
[
65,
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.599405
| 0
| 0
| 127
| 127
|
[
"B",
"Tb"
] |
mp-16356
|
mp-16356
|
TiNiGe
|
# generated using pymatgen
data_TiNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74722400
_cell_length_b 6.25559300
_cell_length_c 7.16662100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiGe
_chemical_formula_sum 'Ti4 Ni4 Ge4'
_cell_volume 167.99353846
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.47381200 0.31369900 1
Ti Ti1 1 0.25000000 0.52618800 0.68630100 1
Ti Ti2 1 0.25000000 0.02618800 0.81369900 1
Ti Ti3 1 0.75000000 0.97381200 0.18630100 1
Ni Ni4 1 0.75000000 0.86143700 0.55945200 1
Ni Ni5 1 0.75000000 0.36143700 0.94054800 1
Ni Ni6 1 0.25000000 0.13856300 0.44054800 1
Ni Ni7 1 0.25000000 0.63856300 0.05945200 1
Ge Ge8 1 0.75000000 0.24318100 0.62160600 1
Ge Ge9 1 0.25000000 0.75681900 0.37839400 1
Ge Ge10 1 0.75000000 0.74318100 0.87839400 1
Ge Ge11 1 0.25000000 0.25681900 0.12160600 1
|
# generated using pymatgen
data_TiNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74722400
_cell_length_b 6.25559300
_cell_length_c 7.16662100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiGe
_chemical_formula_sum 'Ti4 Ni4 Ge4'
_cell_volume 167.99353846
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.47381200 0.68630100 1.0
Ti Ti1 1 0.25000000 0.52618800 0.31369900 1.0
Ti Ti2 1 0.25000000 0.02618800 0.18630100 1.0
Ti Ti3 1 0.75000000 0.97381200 0.81369900 1.0
Ni Ni4 1 0.75000000 0.86143700 0.44054800 1.0
Ni Ni5 1 0.75000000 0.36143700 0.05945200 1.0
Ni Ni6 1 0.25000000 0.13856300 0.55945200 1.0
Ni Ni7 1 0.25000000 0.63856300 0.94054800 1.0
Ge Ge8 1 0.75000000 0.24318100 0.37839400 1.0
Ge Ge9 1 0.25000000 0.75681900 0.62160600 1.0
Ge Ge10 1 0.75000000 0.74318100 0.12160600 1.0
Ge Ge11 1 0.25000000 0.25681900 0.87839400 1.0
|
[
[
2.8104180000000003,
2.963975030516,
2.2481618410790003
],
[
0.9368059999999998,
3.291617969484,
4.918459158921
],
[
0.936806,
0.163821469484,
5.8314723410789995
],
[
2.810418,
6.0917715305160005,
1.3351486589210004
],
[
2.810418,
5.3887992671410005,
4.009380451692
],
[
2.8104180000000003,
2.261002767141,
6.740551048308001
],
[
0.936806,
0.866793732859,
3.157240548308
],
[
0.9368059999999998,
3.994590232859,
0.4260699516920003
],
[
2.8104180000000003,
1.521241361333,
4.4548146133260005
],
[
0.9368059999999997,
4.734351638667,
2.7118063866740005
],
[
2.810418,
4.649037861333,
6.295116886674001
],
[
0.9368059999999999,
1.606555138667,
0.8715041133260002
]
] |
[
[
3.747224,
0,
2.294512938644071e-16
],
[
-3.8304459721092943e-16,
6.255593,
3.8304459721092943e-16
],
[
0,
0,
7.166621
]
] |
[
22,
22,
22,
22,
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.676197
| 0
| 0
| 62
| 62
|
[
"Ti",
"Ni",
"Ge"
] |
mp-1215736
|
mp-1215736
|
Yb4Zr3O12
|
# generated using pymatgen
data_Yb4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38271000
_cell_length_b 6.40820340
_cell_length_c 6.53224112
_cell_angle_alpha 97.67586184
_cell_angle_beta 99.30492291
_cell_angle_gamma 100.63976521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Zr3O12
_chemical_formula_sum 'Yb4 Zr3 O12'
_cell_volume 255.42608686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.85390800 0.38699000 0.69940000 1
Yb Yb1 1 0.39547400 0.70629200 0.86829600 1
Yb Yb2 1 0.14609200 0.61301000 0.30060000 1
Yb Yb3 1 0.60452600 0.29370800 0.13170400 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.71604100 0.86435300 0.38463100 1
Zr Zr6 1 0.28395900 0.13564700 0.61536900 1
O O7 1 0.46811100 0.60050600 0.20025600 1
O O8 1 0.55550900 0.15081200 0.43710000 1
O O9 1 0.18891400 0.42450900 0.58440700 1
O O10 1 0.53188900 0.39949400 0.79974400 1
O O11 1 0.44449100 0.84918800 0.56290000 1
O O12 1 0.81108600 0.57549100 0.41559300 1
O O13 1 0.92681000 0.03474500 0.67569800 1
O O14 1 0.04986700 0.68175600 0.94506200 1
O O15 1 0.69144900 0.93993300 0.08018600 1
O O16 1 0.07319000 0.96525500 0.32430200 1
O O17 1 0.95013300 0.31824400 0.05493800 1
O O18 1 0.30855100 0.06006700 0.91981400 1
|
# generated using pymatgen
data_Yb4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38271000
_cell_length_b 6.40820340
_cell_length_c 6.53224112
_cell_angle_alpha 97.67586184
_cell_angle_beta 99.30492291
_cell_angle_gamma 100.63976521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Zr3O12
_chemical_formula_sum 'Yb4 Zr3 O12'
_cell_volume 255.42608706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.85390800 0.38699000 0.69940000 1.0
Yb Yb1 1 0.39547400 0.70629200 0.86829600 1.0
Yb Yb2 1 0.14609200 0.61301000 0.30060000 1.0
Yb Yb3 1 0.60452600 0.29370800 0.13170400 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.71604100 0.86435300 0.38463100 1.0
Zr Zr6 1 0.28395900 0.13564700 0.61536900 1.0
O O7 1 0.46811100 0.60050600 0.20025600 1.0
O O8 1 0.55550900 0.15081200 0.43710000 1.0
O O9 1 0.18891400 0.42450900 0.58440700 1.0
O O10 1 0.53188900 0.39949400 0.79974400 1.0
O O11 1 0.44449100 0.84918800 0.56290000 1.0
O O12 1 0.81108600 0.57549100 0.41559300 1.0
O O13 1 0.92681000 0.03474500 0.67569800 1.0
O O14 1 0.04986700 0.68175600 0.94506200 1.0
O O15 1 0.69144900 0.93993300 0.08018600 1.0
O O16 1 0.07319000 0.96525500 0.32430200 1.0
O O17 1 0.95013300 0.31824400 0.05493800 1.0
O O18 1 0.30855100 0.06006700 0.91981400 1.0
|
[
[
4.860280551560892,
2.402426581646289,
3.356168150536267
],
[
1.5451262438594868,
4.384647342836044,
4.659244869410764
],
[
0.0992594312352849,
3.8055544557094283,
1.2881261667113586
],
[
3.4144137389366898,
1.823333694519673,
-0.01495055216313943
],
[
0,
0,
0
],
[
3.3526167306698405,
5.365887033581526,
1.0337096442036409
],
[
1.6069232521263366,
0.8420940037741909,
3.610584673043985
],
[
2.1443137938607686,
3.727929860818332,
0.31103026038177023
],
[
3.2970333367435742,
0.9362380362056903,
2.1528655936198158
],
[
0.6214211947171888,
2.6353438221868384,
3.259173781333447
],
[
2.8152261889354078,
2.4800511765373847,
4.333264056865855
],
[
1.6625066460526028,
5.271743001150027,
2.491428723627809
],
[
4.3381187880789875,
3.5726372151688786,
1.3851205359141783
],
[
5.791191513548971,
0.21569630114292437,
3.427604190715419
],
[
-0.5988990283186324,
4.232328320103484,
5.538370525199756
],
[
3.096502861688216,
5.835086240384872,
-0.9943108647953313
],
[
-0.8316515307527942,
5.992284736212793,
1.2166901265322063
],
[
5.558439011114809,
1.975652717252233,
-0.8940762079521308
],
[
1.8630371211079604,
0.3728947969708459,
5.638605182042957
]
] |
[
[
6.298725201467065,
0,
-1.0320115214975478
],
[
-1.3391852186708888,
6.207981037355717,
-0.855935281254827
],
[
0,
0,
6.53224112
]
] |
[
70,
70,
70,
70,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.293662
| 0
| 0.041088
| 2
| 2
|
[
"O",
"Yb",
"Zr"
] |
mp-1217675
|
mp-1217675
|
Tb2ZnSb4
|
# generated using pymatgen
data_Tb2ZnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31522700
_cell_length_b 4.31522700
_cell_length_c 10.07007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ZnSb4
_chemical_formula_sum 'Tb2 Zn1 Sb4'
_cell_volume 187.51672009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75582500 1
Tb Tb1 1 0.00000000 0.50000000 0.24417500 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.50000000 0.00000000 0.33946400 1
Sb Sb4 1 0.00000000 0.50000000 0.66053600 1
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb2ZnSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31522700
_cell_length_b 4.31522700
_cell_length_c 10.07007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ZnSb4
_chemical_formula_sum 'Tb2 Zn1 Sb4'
_cell_volume 187.51672009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75582500 1.0
Tb Tb1 1 0.00000000 0.50000000 0.24417500 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.00000000 0.33946400 1.0
Sb Sb4 1 0.00000000 0.50000000 0.66053600 1.0
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.1576135,
0,
7.611214436875
],
[
-1.3211572332860588e-16,
2.1576135,
2.458860563125
],
[
2.1576135,
2.1576135,
5.0350375
],
[
2.1576135,
0,
3.4184279398
],
[
-1.3211572332860588e-16,
2.1576135,
6.651647060199999
],
[
2.1576135,
2.1576135,
2.6423144665721177e-16
],
[
0,
0,
0
]
] |
[
[
4.315227,
0,
2.6423144665721177e-16
],
[
-2.6423144665721177e-16,
4.315227,
2.6423144665721177e-16
],
[
0,
0,
10.070075
]
] |
[
65,
65,
30,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.776647
| 0
| 0
| 115
| 115
|
[
"Sb",
"Tb",
"Zn"
] |
mp-1102652
|
mp-1102652
|
EuMgSi
|
# generated using pymatgen
data_EuMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51918800
_cell_length_b 7.56321400
_cell_length_c 8.42338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgSi
_chemical_formula_sum 'Eu4 Mg4 Si4'
_cell_volume 287.90774324
_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 0.25000000 0.01813200 0.31423200 1
Eu Eu1 1 0.25000000 0.51813200 0.18576800 1
Eu Eu2 1 0.75000000 0.98186800 0.68576800 1
Eu Eu3 1 0.75000000 0.48186800 0.81423200 1
Mg Mg4 1 0.25000000 0.14965600 0.93463300 1
Mg Mg5 1 0.25000000 0.64965600 0.56536700 1
Mg Mg6 1 0.75000000 0.85034400 0.06536700 1
Mg Mg7 1 0.75000000 0.35034400 0.43463300 1
Si Si8 1 0.25000000 0.27531900 0.61156100 1
Si Si9 1 0.25000000 0.77531900 0.88843900 1
Si Si10 1 0.75000000 0.72468100 0.38843900 1
Si Si11 1 0.75000000 0.22468100 0.11156100 1
|
# generated using pymatgen
data_EuMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51918800
_cell_length_b 7.56321400
_cell_length_c 8.42338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgSi
_chemical_formula_sum 'Eu4 Mg4 Si4'
_cell_volume 287.90774324
_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 0.25000000 0.01813200 0.68576800 1.0
Eu Eu1 1 0.25000000 0.51813200 0.81423200 1.0
Eu Eu2 1 0.75000000 0.98186800 0.31423200 1.0
Eu Eu3 1 0.75000000 0.48186800 0.18576800 1.0
Mg Mg4 1 0.25000000 0.14965600 0.06536700 1.0
Mg Mg5 1 0.25000000 0.64965600 0.43463300 1.0
Mg Mg6 1 0.75000000 0.85034400 0.93463300 1.0
Mg Mg7 1 0.75000000 0.35034400 0.56536700 1.0
Si Si8 1 0.25000000 0.27531900 0.38843900 1.0
Si Si9 1 0.25000000 0.77531900 0.11156100 1.0
Si Si10 1 0.75000000 0.72468100 0.61156100 1.0
Si Si11 1 0.75000000 0.22468100 0.88843900 1.0
|
[
[
1.129797,
0.137136196248,
2.646896486856
],
[
1.1297969999999997,
3.9187431962480006,
1.564795013144
],
[
3.3893909999999994,
7.426077803752,
5.776486513144
],
[
3.3893909999999994,
3.644470803752,
6.858587986856
],
[
1.129797,
1.1318803543840001,
7.872771723439
],
[
1.1297969999999997,
4.913487354384,
4.7623027765609995
],
[
3.3893909999999994,
6.431333645616,
0.5506112765610005
],
[
3.389391,
2.649726645616,
3.661080223439
],
[
1.1297969999999997,
2.082296515266,
5.151412530863
],
[
1.1297969999999995,
5.863903515266,
7.483661969137
],
[
3.3893909999999994,
5.480917484734,
3.271970469137
],
[
3.389391,
1.699310484734,
0.9397210308630002
]
] |
[
[
4.519188,
0,
2.7672045594725644e-16
],
[
-4.631132908183225e-16,
7.563214,
4.631132908183225e-16
],
[
0,
0,
8.423383
]
] |
[
63,
63,
63,
63,
12,
12,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.423573
| 0
| 0
| 62
| 62
|
[
"Eu",
"Mg",
"Si"
] |
mp-1184141
|
mp-1184141
|
Dy3Lu
|
# generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10907942
_cell_length_b 6.10907942
_cell_length_c 6.10907942
_cell_angle_alpha 131.94384622
_cell_angle_beta 131.94384622
_cell_angle_gamma 70.31773015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Lu
_chemical_formula_sum 'Dy3 Lu1'
_cell_volume 123.61982630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Dy Dy1 1 0.25000000 0.75000000 0.50000000 1
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97504200
_cell_length_b 4.97504200
_cell_length_c 9.98906000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Lu
_chemical_formula_sum 'Dy6 Lu2'
_cell_volume 247.23965247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.75000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy3 1 0.00000000 0.50000000 0.25000000 1.0
Dy Dy4 1 0.50000000 0.00000000 0.25000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.1821722403377746,
1.1133206592535916,
1.0287809012767908
],
[
0.4586469727497895,
3.339961977760775,
1.0287809015243612
],
[
1.8204096065437818,
2.226641318507183,
-2.0257588085994236
],
[
0,
0,
0
]
] |
[
[
4.543934874131766,
0,
-2.025758808846994
],
[
-0.9031156610442027,
4.453282637014367,
-2.0257588083518536
],
[
0,
0,
6.10907942
]
] |
[
66,
66,
66,
71
] |
[
1,
1,
1
] | 0.028087
| 0
| 0.028087
| 139
| 139
|
[
"Dy",
"Lu"
] |
mp-1225506
|
mp-1225506
|
ErAgSn2
|
# generated using pymatgen
data_ErAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62271500
_cell_length_b 4.62271500
_cell_length_c 4.42353500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgSn2
_chemical_formula_sum 'Er1 Ag1 Sn2'
_cell_volume 94.52870451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62271500
_cell_length_b 4.62271500
_cell_length_c 4.42353500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgSn2
_chemical_formula_sum 'Er1 Ag1 Sn2'
_cell_volume 94.52870451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.415298282030114e-16,
2.3113575,
2.3113575
],
[
2.211767499999999,
4.622715,
2.3113575
],
[
2.2117674999999997,
2.3113574999999997,
2.769615276696686e-16
]
] |
[
[
4.423535,
0,
2.7086339893331437e-16
],
[
-2.8305965640602285e-16,
4.622715,
2.8305965640602285e-16
],
[
0,
0,
4.622715
]
] |
[
68,
47,
50,
50
] |
[
1,
1,
1
] | -0.416718
| 0
| 0.009862
| 123
| 123
|
[
"Ag",
"Er",
"Sn"
] |
mp-1189978
|
mp-1189978
|
Hf5GaSn3
|
# generated using pymatgen
data_Hf5GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66146636
_cell_length_b 8.66146636
_cell_length_c 5.82935500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5GaSn3
_chemical_formula_sum 'Hf10 Ga2 Sn6'
_cell_volume 378.73371631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.73228700 0.73228700 0.75000000 1
Hf Hf1 1 0.26771300 0.00000000 0.75000000 1
Hf Hf2 1 0.00000000 0.26771300 0.75000000 1
Hf Hf3 1 0.26771300 0.26771300 0.25000000 1
Hf Hf4 1 0.73228700 0.00000000 0.25000000 1
Hf Hf5 1 0.00000000 0.73228700 0.25000000 1
Hf Hf6 1 0.66666700 0.33333300 0.00000000 1
Hf Hf7 1 0.33333300 0.66666700 0.00000000 1
Hf Hf8 1 0.33333300 0.66666700 0.50000000 1
Hf Hf9 1 0.66666700 0.33333300 0.50000000 1
Ga Ga10 1 0.00000000 0.00000000 0.00000000 1
Ga Ga11 1 0.00000000 0.00000000 0.50000000 1
Sn Sn12 1 0.38874200 0.38874200 0.75000000 1
Sn Sn13 1 0.61125800 0.00000000 0.75000000 1
Sn Sn14 1 0.00000000 0.61125800 0.75000000 1
Sn Sn15 1 0.61125800 0.61125800 0.25000000 1
Sn Sn16 1 0.38874200 0.00000000 0.25000000 1
Sn Sn17 1 0.00000000 0.38874200 0.25000000 1
|
# generated using pymatgen
data_Hf5GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66146636
_cell_length_b 8.66146636
_cell_length_c 5.82935500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5GaSn3
_chemical_formula_sum 'Hf10 Ga2 Sn6'
_cell_volume 378.73372709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.73228700 0.73228700 0.75000000 1.0
Hf Hf1 1 0.26771300 0.00000000 0.75000000 1.0
Hf Hf2 1 0.00000000 0.26771300 0.75000000 1.0
Hf Hf3 1 0.26771300 0.26771300 0.25000000 1.0
Hf Hf4 1 0.73228700 0.00000000 0.25000000 1.0
Hf Hf5 1 0.00000000 0.73228700 0.25000000 1.0
Hf Hf6 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf7 1 0.33333333 0.66666667 0.00000000 1.0
Hf Hf8 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf9 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga11 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.38874200 0.38874200 0.75000000 1.0
Sn Sn13 1 0.61125800 0.00000000 0.75000000 1.0
Sn Sn14 1 0.00000000 0.61125800 0.75000000 1.0
Sn Sn15 1 0.61125800 0.61125800 0.25000000 1.0
Sn Sn16 1 0.38874200 0.00000000 0.25000000 1.0
Sn Sn17 1 0.00000000 0.38874200 0.25000000 1.0
|
[
[
1.4573387500000006,
2.008128517518898,
-1.1593934768360261
],
[
1.4573387500000026,
5.492921179428573,
3.171339867989172
],
[
1.4573387500000035,
7.501049696947473,
-2.0119456815774965
],
[
4.3720162500000015,
5.492921179428573,
5.490127011623852
],
[
4.372016250000001,
2.008128517518898,
1.1593936667986544
],
[
4.372016250000002,
7.501049696947473,
2.011946391153144
],
[
5.8293550000000005,
2.5003498989824906,
4.33073329826261
],
[
5.829355000000001,
5.000699797964982,
2.3652521614141689e-7
],
[
2.9146775000000016,
5.000699797964982,
2.3652521614141689e-7
],
[
2.9146775000000007,
2.5003498989824906,
4.33073329826261
],
[
0,
0,
0
],
[
2.9146775,
0,
1.7847252354609046e-16
],
[
1.4573387500000023,
4.585076635656718,
-2.6471950852735437
],
[
1.4573387500000017,
2.915973061290754,
1.6835380157804891
],
[
1.4573387500000035,
7.501049696947473,
0.9636577790687038
],
[
4.372016250000001,
2.915973061290754,
-1.683537739938631
],
[
4.3720162500000015,
4.585076635656718,
2.6471955190073366
],
[
4.372016250000002,
7.501049696947473,
-0.9636570694930562
]
] |
[
[
5.829355,
0,
3.569450470921809e-16
],
[
2.8718284078828577e-15,
7.501049696947473,
-4.330732825212176
],
[
0,
0,
8.66146636
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.475958
| 0
| 0
| 193
| 193
|
[
"Ga",
"Hf",
"Sn"
] |
mp-1173585
|
mp-1173585
|
NaNO3
|
# generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18466300
_cell_length_b 6.49041588
_cell_length_c 8.93224557
_cell_angle_alpha 102.85798338
_cell_angle_beta 90.69997273
_cell_angle_gamma 112.63849762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNO3
_chemical_formula_sum 'Na4 N4 O12'
_cell_volume 268.85574931
_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 0.00187100 0.99377100 0.99809000 1
Na Na1 1 0.49928700 0.99103500 0.49790700 1
Na Na2 1 0.71791800 0.48239100 0.25149000 1
Na Na3 1 0.24793700 0.49128600 0.74434600 1
N N4 1 0.31744100 0.76112600 0.12385900 1
N N5 1 0.87896400 0.74681900 0.62556400 1
N N6 1 0.12204800 0.24822700 0.37560500 1
N N7 1 0.62968700 0.25167300 0.87687600 1
O O8 1 0.10251400 0.76697900 0.18793100 1
O O9 1 0.51691600 0.75227100 0.20011700 1
O O10 1 0.33259500 0.77225600 0.98356200 1
O O11 1 0.75817500 0.74468900 0.74811400 1
O O12 1 0.75349100 0.74641600 0.50286900 1
O O13 1 0.12484900 0.74913300 0.62551800 1
O O14 1 0.87969100 0.25142900 0.38149600 1
O O15 1 0.25213600 0.24204200 0.49485500 1
O O16 1 0.23562300 0.25267600 0.25109500 1
O O17 1 0.38638200 0.25435700 0.87822900 1
O O18 1 0.75810300 0.25611300 0.00000900 1
O O19 1 0.74527100 0.24531000 0.75246800 1
|
# generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18466300
_cell_length_b 6.49041588
_cell_length_c 8.93224557
_cell_angle_alpha 102.85798338
_cell_angle_beta 90.69997273
_cell_angle_gamma 112.63849762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNO3
_chemical_formula_sum 'Na4 N4 O12'
_cell_volume 268.85574912
_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 0.00187100 0.99377100 0.99809000 1.0
Na Na1 1 0.49928700 0.99103500 0.49790700 1.0
Na Na2 1 0.71791800 0.48239100 0.25149000 1.0
Na Na3 1 0.24793700 0.49128600 0.74434600 1.0
N N4 1 0.31744100 0.76112600 0.12385900 1.0
N N5 1 0.87896400 0.74681900 0.62556400 1.0
N N6 1 0.12204800 0.24822700 0.37560500 1.0
N N7 1 0.62968700 0.25167300 0.87687600 1.0
O O8 1 0.10251400 0.76697900 0.18793100 1.0
O O9 1 0.51691600 0.75227100 0.20011700 1.0
O O10 1 0.33259500 0.77225600 0.98356200 1.0
O O11 1 0.75817500 0.74468900 0.74811400 1.0
O O12 1 0.75349100 0.74641600 0.50286900 1.0
O O13 1 0.12484900 0.74913300 0.62551800 1.0
O O14 1 0.87969100 0.25142900 0.38149600 1.0
O O15 1 0.25213600 0.24204200 0.49485500 1.0
O O16 1 0.23562300 0.25267600 0.25109500 1.0
O O17 1 0.38638200 0.25435700 0.87822900 1.0
O O18 1 0.75810300 0.25611300 0.00000900 1.0
O O19 1 0.74527100 0.24531000 0.75246800 1.0
|
[
[
-2.490722119691583,
5.769748326794051,
7.479717077455205
],
[
0.09490379434004911,
5.753863347838026,
2.9844058072823816
],
[
2.5081437108223392,
2.800720352184265,
1.5041589205801806
],
[
0.04925178453835945,
2.8523639515314314,
5.923390205509186
],
[
-0.26936327101642715,
4.4190316128961795,
-0.01309672171366044
],
[
2.6777247620046265,
4.335966410438629,
4.453353742604027
],
[
0.008167901439322302,
1.441184455890851,
2.988740020606827
],
[
2.6312381728602365,
1.4611916333332722,
7.429085346953354
],
[
-1.3983308817225395,
4.453013623798817,
0.564369525668423
],
[
0.7870502215899614,
4.367620250083458,
0.6682136866263048
],
[
-0.21880488454024424,
4.483651428605451,
7.648946185405257
],
[
2.0568805181384606,
4.323599814979443,
5.558727496573033
],
[
2.028252073432946,
4.333626627354097,
3.365941223656899
],
[
-1.2376378499034175,
4.349401293956262,
4.497365203880094
],
[
3.9279418613068,
1.459774990473159,
2.9887470624278953
],
[
0.698142055778279,
1.405274881752321,
4.054603999050407
],
[
0.5857779540395082,
1.467014964434476,
1.862966550819932
],
[
1.3631246790319478,
1.4767747047945197,
7.452704639422731
],
[
3.285810711867684,
1.486969888656647,
-0.41785261166524834
],
[
3.2464674515368888,
1.4242486066164626,
6.319711990473733
]
] |
[
[
5.184276096986526,
0,
-0.06333856473860298
],
[
-2.516094653867989,
5.805913361120471,
-1.4443462297163723
],
[
0,
0,
8.93224557
]
] |
[
11,
11,
11,
11,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.354453
| 2.7742
| 0.01294
| 1
| 1
|
[
"N",
"Na",
"O"
] |
mp-756513
|
mp-756513
|
Mn3CuO8
|
# generated using pymatgen
data_Mn3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85424595
_cell_length_b 5.85424595
_cell_length_c 5.85424572
_cell_angle_alpha 59.74248256
_cell_angle_beta 59.74248256
_cell_angle_gamma 59.74247953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CuO8
_chemical_formula_sum 'Mn3 Cu1 O8'
_cell_volume 141.04272190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26496800 0.26496800 0.26496800 1
O O5 1 0.70540000 0.26246400 0.26246400 1
O O6 1 0.26246400 0.26246400 0.70540000 1
O O7 1 0.26246400 0.70540000 0.26246400 1
O O8 1 0.73753600 0.29460000 0.73753600 1
O O9 1 0.73753600 0.73753600 0.29460000 1
O O10 1 0.29460000 0.73753600 0.73753600 1
O O11 1 0.73503200 0.73503200 0.73503200 1
|
# generated using pymatgen
data_Mn3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83144408
_cell_length_b 5.83144408
_cell_length_c 14.36776015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CuO8
_chemical_formula_sum 'Mn9 Cu3 O24'
_cell_volume 423.12816184
_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
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn4 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn5 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn6 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn7 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn8 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu9 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu10 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu11 1 1.00000000 1.00000000 0.50000000 1.0
O O12 1 0.33333333 0.66666667 0.93163467 1.0
O O13 1 0.96195733 0.48097867 0.74344267 1.0
O O14 1 0.51902133 0.03804267 0.74344267 1.0
O O15 1 0.51902133 0.48097867 0.74344267 1.0
O O16 1 0.81431200 0.18568800 0.92322400 1.0
O O17 1 0.81431200 0.62862400 0.92322400 1.0
O O18 1 0.37137600 0.18568800 0.92322400 1.0
O O19 1 0.00000000 0.00000000 0.73503200 1.0
O O20 1 0.00000000 0.00000000 0.26496800 1.0
O O21 1 0.62862400 0.81431200 0.07677600 1.0
O O22 1 0.18568800 0.37137600 0.07677600 1.0
O O23 1 0.18568800 0.81431200 0.07677600 1.0
O O24 1 0.48097867 0.51902133 0.25655733 1.0
O O25 1 0.48097867 0.96195733 0.25655733 1.0
O O26 1 0.03804267 0.51902133 0.25655733 1.0
O O27 1 0.66666667 0.33333333 0.06836533 1.0
O O28 1 0.66666667 0.33333333 0.59830133 1.0
O O29 1 0.29529067 0.14764533 0.41010933 1.0
O O30 1 0.85235467 0.70470933 0.41010933 1.0
O O31 1 0.85235467 0.14764533 0.41010933 1.0
O O32 1 0.14764533 0.85235467 0.58989067 1.0
O O33 1 0.14764533 0.29529067 0.58989067 1.0
O O34 1 0.70470933 0.85235467 0.58989067 1.0
O O35 1 0.33333333 0.66666667 0.40169867 1.0
|
[
[
0.8471435138411613,
2.3822150200964534,
1.4521827338401085
],
[
3.375502771347162,
2.382215020096454,
2.904365467680217
],
[
2.5283592575060005,
1.1897386233227884e-16,
1.4521827338401083
],
[
3.375502771347162,
2.382215020096454,
5.831488327680218
],
[
1.7888004366366297,
1.2624214988898341,
2.7398101986697037
],
[
2.5223566376512205,
3.360828950352077,
7.316879790814685
],
[
1.771895918757723,
1.250491366069191,
6.0304317680222805
],
[
4.011698590923079,
1.2504913660691914,
7.316879790814685
],
[
2.739306951771245,
3.5139386741237155,
4.346096864545749
],
[
4.9791096239366,
3.513938674123716,
5.632544887338153
],
[
4.228648905043103,
1.4036010898408307,
4.34609686454575
],
[
4.962205106057695,
3.502008541303073,
8.92316645669073
]
] |
[
[
5.056718515012002,
0,
2.904365467680217
],
[
1.6942870276823225,
4.764430040192907,
2.904365467680217
],
[
0,
0,
5.85424572
]
] |
[
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.453534
| 0
| 0.074407
| 166
| 166
|
[
"Cu",
"Mn",
"O"
] |
mp-27563
|
mp-27563
|
Rb2In4O7
|
# generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2In4O7
_chemical_formula_sum 'Rb2 In4 O7'
_cell_volume 212.74073641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.00000000 1
Rb Rb1 1 0.66666700 0.33333300 0.00000000 1
In In2 1 0.00000000 0.00000000 0.72386600 1
In In3 1 0.66666700 0.33333300 0.50000000 1
In In4 1 0.00000000 0.00000000 0.27613400 1
In In5 1 0.33333300 0.66666700 0.50000000 1
O O6 1 0.35776300 0.00000000 0.66524100 1
O O7 1 0.64223700 0.64223700 0.66524100 1
O O8 1 0.35776300 0.35776300 0.33475900 1
O O9 1 0.00000000 0.64223700 0.33475900 1
O O10 1 0.00000000 0.35776300 0.66524100 1
O O11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 0.64223700 0.00000000 0.33475900 1
|
# generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2In4O7
_chemical_formula_sum 'Rb2 In4 O7'
_cell_volume 212.74073045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.00000000 1.0
In In2 1 0.00000000 0.00000000 0.72386600 1.0
In In3 1 0.66666667 0.33333333 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.27613400 1.0
In In5 1 0.33333333 0.66666667 0.50000000 1.0
O O6 1 0.35776300 0.00000000 0.66524100 1.0
O O7 1 0.64223700 0.64223700 0.66524100 1.0
O O8 1 0.35776300 0.35776300 0.33475900 1.0
O O9 1 0.00000000 0.64223700 0.33475900 1.0
O O10 1 0.00000000 0.35776300 0.66524100 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.64223700 0.00000000 0.33475900 1.0
|
[
[
2.8689010020548245,
1.6563606680078897,
7.4615480000000005
],
[
-4.3438593478179445e-16,
3.312721336015781,
7.760216922640815e-16
],
[
0,
0,
2.0603870954319996
],
[
-4.3438593478179445e-16,
3.312721336015781,
3.7307740000000007
],
[
0,
0,
5.401160904568001
],
[
2.8689010020548245,
1.6563606680078897,
3.730774000000001
],
[
1.842514372856684,
3.1913283190181505,
2.497820346932002
],
[
-0.816127743658543,
4.9690820040236705,
2.497820346932001
],
[
3.685028745713367,
1.133803426182707e-16,
4.963727653068001
],
[
-1.8425143728566815,
3.191328319018149,
4.963727653068
],
[
-1.0263866291981387,
1.7777536850055202,
2.497820346932001
],
[
0,
0,
0
],
[
1.026386629198139,
1.7777536850055213,
4.963727653068
]
] |
[
[
5.737802004109647,
0,
1.625387022064287e-15
],
[
-2.8689010020548222,
4.9690820040236705,
3.513390273639791e-16
],
[
0,
0,
7.461548
]
] |
[
37,
37,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.896633
| 1.4751
| 0
| 162
| 162
|
[
"In",
"O",
"Rb"
] |
mp-573579
|
mp-573579
|
Cs
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13229257
_cell_length_b 10.13229257
_cell_length_c 10.44175000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.00077133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs8
_cell_volume 946.49985634
_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
Cs Cs0 1 0.67582700 0.67582700 0.17641100 1
Cs Cs1 1 0.78338500 0.21661500 0.00000000 1
Cs Cs2 1 0.28338500 0.71661500 0.50000000 1
Cs Cs3 1 0.32417300 0.32417300 0.82358900 1
Cs Cs4 1 0.82417300 0.82417300 0.67641100 1
Cs Cs5 1 0.21661500 0.78338500 0.00000000 1
Cs Cs6 1 0.17582700 0.17582700 0.32358900 1
Cs Cs7 1 0.71661500 0.28338500 0.50000000 1
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43691600
_cell_length_b 17.37021000
_cell_length_c 10.44175000
_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 Cs16
_cell_volume 1892.99971209
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.67582700 0.00000000 0.17641100 1.0
Cs Cs1 1 0.50000000 0.28338500 0.00000000 1.0
Cs Cs2 1 0.50000000 0.78338500 0.50000000 1.0
Cs Cs3 1 0.32417300 0.00000000 0.82358900 1.0
Cs Cs4 1 0.82417300 0.00000000 0.67641100 1.0
Cs Cs5 1 0.50000000 0.71661500 0.00000000 1.0
Cs Cs6 1 0.17582700 0.00000000 0.32358900 1.0
Cs Cs7 1 0.50000000 0.21661500 0.50000000 1.0
Cs Cs8 1 0.17582700 0.50000000 0.17641100 1.0
Cs Cs9 1 0.00000000 0.78338500 0.00000000 1.0
Cs Cs10 1 0.00000000 0.28338500 0.50000000 1.0
Cs Cs11 1 0.82417300 0.50000000 0.82358900 1.0
Cs Cs12 1 0.32417300 0.50000000 0.67641100 1.0
Cs Cs13 1 0.00000000 0.21661500 0.00000000 1.0
Cs Cs14 1 0.67582700 0.50000000 0.32358900 1.0
Cs Cs15 1 0.00000000 0.71661500 0.50000000 1.0
|
[
[
3.632805925029894,
6.046096548481287,
8.599710440750002
],
[
-1.5317117572478622,
7.008334003571941,
6.204239831937505e-16
],
[
5.912906359800501,
2.5352243553326064,
5.220875000000001
],
[
1.7425429808733828,
2.900122747997379,
1.8420395592500003
],
[
4.430217433825022,
7.373232396236712,
3.3788354407500027
],
[
6.907060663151139,
1.9378852929067263,
10.44175
],
[
0.9451314720782555,
1.5729869002419543,
7.062914559250002
],
[
-0.5375574538972232,
6.4109949411460585,
5.220875000000001
]
] |
[
[
10.13229257,
0,
6.204239831937505e-16
],
[
-4.756943664096724,
8.946219296478667,
6.204239831937505e-16
],
[
0,
0,
10.44175
]
] |
[
55,
55,
55,
55,
55,
55,
55,
55
] |
[
1,
1,
1
] | 0.053976
| 0
| 0.053976
| 64
| 64
|
[
"Cs"
] |
mp-11631
|
mp-11631
|
Dy2Al6Si4Au
|
# generated using pymatgen
data_Dy2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.95644266
_cell_length_b 16.95644266
_cell_length_c 16.95644290
_cell_angle_alpha 14.25651126
_cell_angle_beta 14.25651126
_cell_angle_gamma 14.25651051
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al6Si4Au
_chemical_formula_sum 'Dy2 Al6 Si4 Au1'
_cell_volume 257.37687324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56546600 0.56546600 0.56546600 1
Dy Dy1 1 0.43453400 0.43453400 0.43453400 1
Al Al2 1 0.18548000 0.18548000 0.18548000 1
Al Al3 1 0.81452000 0.81452000 0.81452000 1
Al Al4 1 0.94772100 0.94772100 0.94772100 1
Al Al5 1 0.68315100 0.68315100 0.68315100 1
Al Al6 1 0.31684900 0.31684900 0.31684900 1
Al Al7 1 0.05227900 0.05227900 0.05227900 1
Si Si8 1 0.26567100 0.26567100 0.26567100 1
Si Si9 1 0.13512500 0.13512500 0.13512500 1
Si Si10 1 0.86487500 0.86487500 0.86487500 1
Si Si11 1 0.73432900 0.73432900 0.73432900 1
Au Au12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20827813
_cell_length_b 4.20827813
_cell_length_c 50.34441119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al6Si4Au
_chemical_formula_sum 'Dy6 Al18 Si12 Au3'
_cell_volume 772.13060476
_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
Dy Dy0 1 0.66666667 0.33333333 0.89879933 1.0
Dy Dy1 1 0.66666667 0.33333333 0.76786733 1.0
Dy Dy2 1 0.33333333 0.66666667 0.23213267 1.0
Dy Dy3 1 0.33333333 0.66666667 0.10120067 1.0
Dy Dy4 1 0.00000000 0.00000000 0.56546600 1.0
Dy Dy5 1 0.00000000 0.00000000 0.43453400 1.0
Al Al6 1 0.33333333 0.66666667 0.85214667 1.0
Al Al7 1 0.00000000 0.00000000 0.81452000 1.0
Al Al8 1 0.00000000 0.00000000 0.94772100 1.0
Al Al9 1 0.00000000 0.00000000 0.68315100 1.0
Al Al10 1 0.33333333 0.66666667 0.98351567 1.0
Al Al11 1 0.33333333 0.66666667 0.71894567 1.0
Al Al12 1 0.00000000 0.00000000 0.18548000 1.0
Al Al13 1 0.66666667 0.33333333 0.14785333 1.0
Al Al14 1 0.66666667 0.33333333 0.28105433 1.0
Al Al15 1 0.66666667 0.33333333 0.01648433 1.0
Al Al16 1 0.00000000 0.00000000 0.31684900 1.0
Al Al17 1 0.00000000 0.00000000 0.05227900 1.0
Al Al18 1 0.66666667 0.33333333 0.51881333 1.0
Al Al19 1 0.33333333 0.66666667 0.48118667 1.0
Al Al20 1 0.33333333 0.66666667 0.61438767 1.0
Al Al21 1 0.33333333 0.66666667 0.34981767 1.0
Al Al22 1 0.66666667 0.33333333 0.65018233 1.0
Al Al23 1 0.66666667 0.33333333 0.38561233 1.0
Si Si24 1 0.33333333 0.66666667 0.93233767 1.0
Si Si25 1 0.33333333 0.66666667 0.80179167 1.0
Si Si26 1 0.00000000 0.00000000 0.86487500 1.0
Si Si27 1 0.00000000 0.00000000 0.73432900 1.0
Si Si28 1 0.00000000 0.00000000 0.26567100 1.0
Si Si29 1 0.00000000 0.00000000 0.13512500 1.0
Si Si30 1 0.66666667 0.33333333 0.19820833 1.0
Si Si31 1 0.66666667 0.33333333 0.06766233 1.0
Si Si32 1 0.66666667 0.33333333 0.59900433 1.0
Si Si33 1 0.66666667 0.33333333 0.46845833 1.0
Si Si34 1 0.33333333 0.66666667 0.53154167 1.0
Si Si35 1 0.33333333 0.66666667 0.40099567 1.0
Au Au36 1 0.00000000 0.00000000 0.00000000 1.0
Au Au37 1 0.66666667 0.33333333 0.33333333 1.0
Au Au38 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.5234044938291724,
2.0554484190557525,
5.738592839093429
],
[
2.7075704787229746,
1.5795153436740181,
12.262268048491379
],
[
1.1557212379089723,
0.6742130787111178,
7.714918461061229
],
[
5.075253734643175,
2.9607506840186533,
10.285942426523569
],
[
5.9052258319620945,
3.4449314921780223,
3.649214494719153
],
[
4.256696783473972,
2.4832291294726057,
16.831391121902847
],
[
1.9742781890781753,
1.1517346332571652,
1.1694697656819597
],
[
0.3257491405900537,
0.19003227055174968,
14.351646392865645
],
[
1.6553893519329017,
0.9657044578081811,
3.719409046121942
],
[
0.841960493166109,
0.49117447843886036,
10.223851839984896
],
[
5.389014479386038,
3.1437892842909103,
7.7770090475999165
],
[
4.575585620619246,
2.66925930492159,
14.28145184146286
],
[
0,
0,
0
]
] |
[
[
4.1757518601952865,
0,
0.5222089937924004
],
[
2.055223112356861,
3.634963762729771,
0.5222089937924004
],
[
0,
0,
16.9564429
]
] |
[
66,
66,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] |
[
1,
1,
1
] | -0.388373
| 0
| 0
| 166
| 166
|
[
"Al",
"Au",
"Dy",
"Si"
] |
mp-694891
|
mp-694891
|
KRb2Mo(OF)3
|
# generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40877800
_cell_length_b 6.40877800
_cell_length_c 9.24059200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2Mo(OF)3
_chemical_formula_sum 'K2 Rb4 Mo2 O6 F6'
_cell_volume 379.53361847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.99256200 1
K K1 1 0.00000000 0.00000000 0.49256200 1
Rb Rb2 1 0.00000000 0.50000000 0.23874200 1
Rb Rb3 1 0.50000000 0.00000000 0.23874200 1
Rb Rb4 1 0.50000000 0.00000000 0.73874200 1
Rb Rb5 1 0.00000000 0.50000000 0.73874200 1
Mo Mo6 1 0.00000000 0.00000000 0.97973200 1
Mo Mo7 1 0.50000000 0.50000000 0.47973200 1
O O8 1 0.69790700 0.69790700 0.52180100 1
O O9 1 0.00000000 0.00000000 0.78693100 1
O O10 1 0.19790700 0.80209300 0.02180100 1
O O11 1 0.50000000 0.50000000 0.28693100 1
O O12 1 0.80209300 0.19790700 0.02180100 1
O O13 1 0.30209300 0.30209300 0.52180100 1
F F14 1 0.00000000 0.00000000 0.22090900 1
F F15 1 0.22435500 0.22435500 0.99879900 1
F F16 1 0.27564500 0.72435500 0.49879900 1
F F17 1 0.50000000 0.50000000 0.72090900 1
F F18 1 0.72435500 0.27564500 0.49879900 1
F F19 1 0.77564500 0.77564500 0.99879900 1
|
# generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40877800
_cell_length_b 6.40877800
_cell_length_c 9.24059200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2Mo(OF)3
_chemical_formula_sum 'K2 Rb4 Mo2 O6 F6'
_cell_volume 379.53361847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.99256200 1.0
K K1 1 0.00000000 0.00000000 0.49256200 1.0
Rb Rb2 1 0.00000000 0.50000000 0.23874200 1.0
Rb Rb3 1 0.50000000 0.00000000 0.23874200 1.0
Rb Rb4 1 0.50000000 0.00000000 0.73874200 1.0
Rb Rb5 1 0.00000000 0.50000000 0.73874200 1.0
Mo Mo6 1 0.00000000 0.00000000 0.97973200 1.0
Mo Mo7 1 0.50000000 0.50000000 0.47973200 1.0
O O8 1 0.69790700 0.69790700 0.52180100 1.0
O O9 1 0.00000000 0.00000000 0.78693100 1.0
O O10 1 0.19790700 0.80209300 0.02180100 1.0
O O11 1 0.50000000 0.50000000 0.28693100 1.0
O O12 1 0.80209300 0.19790700 0.02180100 1.0
O O13 1 0.30209300 0.30209300 0.52180100 1.0
F F14 1 0.00000000 0.00000000 0.22090900 1.0
F F15 1 0.22435500 0.22435500 0.99879900 1.0
F F16 1 0.27564500 0.72435500 0.49879900 1.0
F F17 1 0.50000000 0.50000000 0.72090900 1.0
F F18 1 0.72435500 0.27564500 0.49879900 1.0
F F19 1 0.77564500 0.77564500 0.99879900 1.0
|
[
[
3.204389,
3.204389,
9.171860476704
],
[
0,
0,
4.551564476704
],
[
-1.962122366036494e-16,
3.204389,
2.206117415264
],
[
3.204389,
0,
2.206117415264
],
[
3.204389,
0,
6.826413415264
],
[
-1.962122366036494e-16,
3.204389,
6.826413415264
],
[
0,
0,
9.053303681344
],
[
3.204389,
3.204389,
4.433007681344
],
[
4.472731027646001,
4.472731027646001,
4.821750146192
],
[
0,
0,
7.271708303152
],
[
1.2683420276459998,
5.140435972353999,
0.2014541461920004
],
[
3.204389,
3.204389,
2.651412303152
],
[
5.140435972353999,
1.268342027646,
0.2014541461920004
],
[
1.9360469723539997,
1.936046972354,
4.821750146192
],
[
0,
0,
2.041329938128
],
[
1.43784138819,
1.43784138819,
9.229494049008
],
[
1.7665476118099996,
4.64223038819,
4.6091980490080005
],
[
3.204389,
3.204389,
6.661625938128
],
[
4.64223038819,
1.7665476118099999,
4.6091980490080005
],
[
4.97093661181,
4.97093661181,
9.229494049008
]
] |
[
[
6.408778,
0,
3.924244732072988e-16
],
[
-3.924244732072988e-16,
6.408778,
3.924244732072988e-16
],
[
0,
0,
9.240592
]
] |
[
19,
19,
37,
37,
37,
37,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.520041
| 3.0296
| 0.049924
| 102
| 102
|
[
"F",
"K",
"Mo",
"O",
"Rb"
] |
mp-29227
|
mp-29227
|
TlV5S8
|
# generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93709198
_cell_length_b 8.93709198
_cell_length_c 8.55172487
_cell_angle_alpha 75.54709790
_cell_angle_beta 75.54709790
_cell_angle_gamma 21.03118486
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlV5S8
_chemical_formula_sum 'Tl1 V5 S8'
_cell_volume 237.09740037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98546900 0.01453100 0.00000000 1
V V1 1 0.81535200 0.88820400 0.49682300 1
V V2 1 0.11179600 0.18464800 0.50317700 1
V V3 1 0.46326200 0.53673800 0.50000000 1
V V4 1 0.17401000 0.24778800 0.14139500 1
V V5 1 0.75221200 0.82599000 0.85860500 1
S S6 1 0.03733900 0.11118400 0.32062600 1
S S7 1 0.88881600 0.96266100 0.67937400 1
S S8 1 0.37891500 0.45130300 0.32003600 1
S S9 1 0.54869700 0.62108500 0.67996400 1
S S10 1 0.70433400 0.77788800 0.33996100 1
S S11 1 0.22211200 0.29566600 0.66003900 1
S S12 1 0.62408400 0.69739800 0.99981500 1
S S13 1 0.30260200 0.37591600 0.00018500 1
|
# generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.57399200
_cell_length_b 3.26209400
_cell_length_c 8.55172487
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.70529807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlV5S8
_chemical_formula_sum 'Tl2 V10 S16'
_cell_volume 474.19480081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.01453100 0.00000000 1.0
Tl Tl1 1 0.50000000 0.51453100 0.00000000 1.0
V V2 1 0.64822200 0.53642600 0.49682300 1.0
V V3 1 0.85177800 0.03642600 0.50317700 1.0
V V4 1 0.00000000 0.53673800 0.50000000 1.0
V V5 1 0.78910100 0.03688900 0.14139500 1.0
V V6 1 0.71089900 0.53688900 0.85860500 1.0
V V7 1 0.14822200 0.03642600 0.49682300 1.0
V V8 1 0.35177800 0.53642600 0.50317700 1.0
V V9 1 0.50000000 0.03673800 0.50000000 1.0
V V10 1 0.28910100 0.53688900 0.14139500 1.0
V V11 1 0.21089900 0.03688900 0.85860500 1.0
S S12 1 0.92573850 0.03692250 0.32062600 1.0
S S13 1 0.57426150 0.53692250 0.67937400 1.0
S S14 1 0.58489100 0.03619400 0.32003600 1.0
S S15 1 0.91510900 0.53619400 0.67996400 1.0
S S16 1 0.75888900 0.53677700 0.33996100 1.0
S S17 1 0.74111100 0.03677700 0.66003900 1.0
S S18 1 0.83925900 0.53665700 0.99981500 1.0
S S19 1 0.66074100 0.03665700 0.00018500 1.0
S S20 1 0.42573850 0.53692250 0.32062600 1.0
S S21 1 0.07426150 0.03692250 0.67937400 1.0
S S22 1 0.08489100 0.53619400 0.32003600 1.0
S S23 1 0.41510900 0.03619400 0.67996400 1.0
S S24 1 0.25888900 0.03677700 0.33996100 1.0
S S25 1 0.24111100 0.53677700 0.66003900 1.0
S S26 1 0.33925900 0.03665700 0.99981500 1.0
S S27 1 0.16074100 0.53665700 0.00018500 1.0
|
[
[
2.7645188901660838,
8.271606998519854,
-2.7210658149396614
],
[
0.1617310080289963,
4.109524603825629,
1.522384086727352
],
[
2.4157344700823464,
4.162082394694225,
4.728363034905996
],
[
1.2877320589479733,
4.135803499259927,
-1.3429866823948486
],
[
2.356557191569921,
1.1695638715557146,
4.417830979691126
],
[
0.21793831929870208,
7.102043126964138,
1.833467428884945
],
[
2.7236798882684057,
2.652092265507427,
6.396242585643674
],
[
-0.14939926703829498,
5.619514733012427,
-0.14490428913545914
],
[
1.6330472342786748,
2.6472120173783003,
0.5076181670592922
],
[
0.9459064347620657,
5.624394981141555,
5.742852715760423
],
[
0.5776945775502491,
2.812023786823808,
3.7695928720580056
],
[
1.9975193703187726,
5.459583211696047,
2.481572179849414
],
[
0.5744273665205838,
8.270076751225126,
3.749846410828843
],
[
2.0015563352774373,
0.001530247294725953,
2.501175758933598
]
] |
[
[
3.2073080374949057,
0,
-0.5953422707602819
],
[
-0.39618375423598384,
8.271606998519854,
-2.134374462715798
],
[
0,
0,
8.93709198
]
] |
[
81,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.182876
| 0
| 0.019585
| 5
| 5
|
[
"S",
"Tl",
"V"
] |
mp-1216906
|
mp-1216906
|
TiInPd2
|
# generated using pymatgen
data_TiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27461800
_cell_length_b 3.27461800
_cell_length_c 6.43121600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInPd2
_chemical_formula_sum 'Ti1 In1 Pd2'
_cell_volume 68.96272050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.50000000 0.50000000 0.27975500 1
Pd Pd3 1 0.50000000 0.50000000 0.72024500 1
|
# generated using pymatgen
data_TiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27461800
_cell_length_b 3.27461800
_cell_length_c 6.43121600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInPd2
_chemical_formula_sum 'Ti1 In1 Pd2'
_cell_volume 68.96272050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.27975500 1.0
Pd Pd3 1 0.50000000 0.50000000 0.72024500 1.0
|
[
[
0,
0,
3.215608
],
[
0,
0,
0
],
[
1.637309,
1.637309,
1.79916483208
],
[
1.637309,
1.637309,
4.63205116792
]
] |
[
[
3.274618,
0,
2.0051252260651537e-16
],
[
-2.0051252260651537e-16,
3.274618,
2.0051252260651537e-16
],
[
0,
0,
6.431216
]
] |
[
22,
49,
46,
46
] |
[
1,
1,
1
] | -0.556869
| 0
| 0.014917
| 123
| 123
|
[
"In",
"Pd",
"Ti"
] |
mp-2502
|
mp-2502
|
TmCd
|
# generated using pymatgen
data_TmCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70301200
_cell_length_b 3.70301200
_cell_length_c 3.70301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCd
_chemical_formula_sum 'Tm1 Cd1'
_cell_volume 50.77680357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70301200
_cell_length_b 3.70301200
_cell_length_c 3.70301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCd
_chemical_formula_sum 'Tm1 Cd1'
_cell_volume 50.77680357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8515059999999999,
1.851506,
1.8515060000000003
],
[
0,
0,
0
]
] |
[
[
3.703012,
0,
2.2674408965021194e-16
],
[
-2.2674408965021194e-16,
3.703012,
2.2674408965021194e-16
],
[
0,
0,
3.703012
]
] |
[
69,
48
] |
[
1,
1,
1
] | -0.313487
| 0
| 0
| 221
| 221
|
[
"Cd",
"Tm"
] |
mp-1215434
|
mp-1215434
|
ZnSnAs2
|
# generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20962400
_cell_length_b 4.20962400
_cell_length_c 5.92002500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnAs2
_chemical_formula_sum 'Zn1 Sn1 As2'
_cell_volume 104.90837361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
As As2 1 0.00000000 0.50000000 0.22536300 1
As As3 1 0.50000000 0.00000000 0.77463700 1
|
# generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20962400
_cell_length_b 4.20962400
_cell_length_c 5.92002500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnAs2
_chemical_formula_sum 'Zn1 Sn1 As2'
_cell_volume 104.90837361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.50000000 0.22536300 1.0
As As3 1 0.50000000 0.00000000 0.77463700 1.0
|
[
[
0,
0,
0
],
[
2.104812,
2.104812,
2.9600125000000004
],
[
-1.2888256393034693e-16,
2.104812,
1.3341545940750001
],
[
2.104812,
0,
4.585870405925
]
] |
[
[
4.209624,
0,
2.5776512786069386e-16
],
[
-2.5776512786069386e-16,
4.209624,
2.5776512786069386e-16
],
[
0,
0,
5.920025
]
] |
[
30,
50,
33,
33
] |
[
1,
1,
1
] | -0.190866
| 0
| 0.001351
| 115
| 115
|
[
"As",
"Sn",
"Zn"
] |
mp-985300
|
mp-985300
|
AcEr3
|
# generated using pymatgen
data_AcEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14036400
_cell_length_b 5.14036400
_cell_length_c 5.14036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEr3
_chemical_formula_sum 'Ac1 Er3'
_cell_volume 135.82559625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.50000000 0.50000000 1
Er Er2 1 0.50000000 0.00000000 0.50000000 1
Er Er3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AcEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14036400
_cell_length_b 5.14036400
_cell_length_c 5.14036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEr3
_chemical_formula_sum 'Ac1 Er3'
_cell_volume 135.82559625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.5737825797630714e-16,
2.570182,
2.570182
],
[
2.570182,
0,
2.570182
],
[
2.570182,
2.570182,
3.147565159526143e-16
]
] |
[
[
5.140364,
0,
3.147565159526143e-16
],
[
-3.147565159526143e-16,
5.140364,
3.147565159526143e-16
],
[
0,
0,
5.140364
]
] |
[
89,
68,
68,
68
] |
[
1,
1,
1
] | 0.075355
| 0
| 0.075355
| 221
| 221
|
[
"Ac",
"Er"
] |
mp-753984
|
mp-753984
|
LiMnCoO4
|
# generated using pymatgen
data_LiMnCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88987861
_cell_length_b 5.88987861
_cell_length_c 5.88987861
_cell_angle_alpha 121.78408689
_cell_angle_beta 121.18920276
_cell_angle_gamma 87.44458972
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnCoO4
_chemical_formula_sum 'Li2 Mn2 Co2 O8'
_cell_volume 141.07472124
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88463600 0.13463600 0.75000000 1
Li Li1 1 0.11536400 0.86536400 0.25000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.25688000 0.72872500 0.52815500 1
O O7 1 0.70057000 0.72872500 0.97184500 1
O O8 1 0.25049800 0.27757200 0.52707400 1
O O9 1 0.25049800 0.72342400 0.97292600 1
O O10 1 0.74950200 0.27657600 0.02707400 1
O O11 1 0.74950200 0.72242800 0.47292600 1
O O12 1 0.29943000 0.27127500 0.02815500 1
O O13 1 0.74312000 0.27127500 0.47184500 1
|
# generated using pymatgen
data_LiMnCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73034200
_cell_length_b 5.78369400
_cell_length_c 8.51321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnCoO4
_chemical_formula_sum 'Li4 Mn4 Co4 O16'
_cell_volume 282.14944227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.75000000 0.36536400 1.0
Li Li1 1 0.00000000 0.75000000 0.13463600 1.0
Li Li2 1 0.00000000 0.25000000 0.86536400 1.0
Li Li3 1 0.50000000 0.25000000 0.63463600 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1.0
Co Co8 1 0.25000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.00000000 0.47184500 0.27127500 1.0
O O13 1 0.00000000 0.02815500 0.27127500 1.0
O O14 1 0.77707400 0.25000000 0.49950200 1.0
O O15 1 0.22292600 0.25000000 0.49950200 1.0
O O16 1 0.27707400 0.25000000 0.00049800 1.0
O O17 1 0.72292600 0.25000000 0.00049800 1.0
O O18 1 0.50000000 0.47184500 0.22872500 1.0
O O19 1 0.50000000 0.02815500 0.22872500 1.0
O O20 1 0.50000000 0.97184500 0.77127500 1.0
O O21 1 0.50000000 0.52815500 0.77127500 1.0
O O22 1 0.27707400 0.75000000 0.99950200 1.0
O O23 1 0.72292600 0.75000000 0.99950200 1.0
O O24 1 0.77707400 0.75000000 0.50049800 1.0
O O25 1 0.22292600 0.75000000 0.50049800 1.0
O O26 1 0.00000000 0.97184500 0.72872500 1.0
O O27 1 0.00000000 0.52815500 0.72872500 1.0
|
[
[
4.150154729884704,
0.5519096133479366,
1.5640417330216534
],
[
-0.7246080142790654,
4.232161789758197,
-1.3014383253494275
],
[
0.9222334098819227,
4.784071403106133,
-4.233493530684385
],
[
1.7127733578028197,
2.3920357015530667,
-2.8136376011638875
],
[
1.7127733578028201,
2.3920357015530667,
0.13130170383611262
],
[
4.2160866635265375,
2.3920357015530667,
-1.2624799678072778
],
[
0.18324054182244834,
3.55513914107623,
0.3291107172148353
],
[
0.8847498808084938,
1.4324945002320695,
1.5890624719527346
],
[
0.1996902175944686,
3.5856710847708535,
2.984669453896612
],
[
2.43190470556153,
3.5856710847708535,
1.7418287621655146
],
[
0.9936420100441086,
1.1984003183352803,
-1.4792253544932894
],
[
3.2258564980111712,
1.1984003183352803,
-2.722066046224386
],
[
2.5407968347971455,
3.351576902874064,
-1.3264590642805083
],
[
3.242306173783192,
1.2289322620299041,
-0.06650730954260985
]
] |
[
[
5.006626611447435,
0,
-2.7875633432867803
],
[
-1.5810798958417946,
4.784071403106133,
-2.8397118590409947
],
[
0,
0,
5.88987861
]
] |
[
3,
3,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.789373
| 0
| 0.02705
| 74
| 74
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-770849
|
mp-770849
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11809930
_cell_length_b 5.50588307
_cell_length_c 9.06972429
_cell_angle_alpha 85.10584633
_cell_angle_beta 73.71138013
_cell_angle_gamma 117.76525991
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 209.94190620
_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 0.14701300 0.87310900 0.57447800 1
V V1 1 0.15150800 0.37074800 0.07525400 1
V V2 1 0.35494000 0.87725500 0.17356800 1
V V3 1 0.85074600 0.12813400 0.42639500 1
Cr Cr4 1 0.34676600 0.37090100 0.67547400 1
Cr Cr5 1 0.65339700 0.62946600 0.32457300 1
Cr Cr6 1 0.65018900 0.12741900 0.82612300 1
Cr Cr7 1 0.85065300 0.62369700 0.92427200 1
O O8 1 0.05145900 0.52440800 0.72342300 1
O O9 1 0.05152400 0.02570200 0.22387500 1
O O10 1 0.44711500 0.87436100 0.37381600 1
O O11 1 0.55791600 0.62480200 0.12433400 1
O O12 1 0.24887200 0.77334600 0.97389500 1
O O13 1 0.25121900 0.28029100 0.47312900 1
O O14 1 0.74691700 0.72144200 0.52719600 1
O O15 1 0.74884200 0.22475300 0.02540800 1
O O16 1 0.44751300 0.37448900 0.87476600 1
O O17 1 0.55088000 0.12602900 0.62681600 1
O O18 1 0.94603100 0.97454000 0.77612700 1
O O19 1 0.94649900 0.47510700 0.27707800 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11809930
_cell_length_b 5.50042647
_cell_length_c 9.06972429
_cell_angle_alpha 69.73391369
_cell_angle_beta 73.71138013
_cell_angle_gamma 62.34289790
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 209.94190592
_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 0.27390400 0.87310900 0.57447800 1.0
V V1 1 0.78076000 0.37074800 0.07525400 1.0
V V2 1 0.47768500 0.87725500 0.17356800 1.0
V V3 1 0.72261200 0.12813400 0.42639500 1.0
Cr Cr4 1 0.97586500 0.37090100 0.67547400 1.0
Cr Cr5 1 0.02393100 0.62946600 0.32457300 1.0
Cr Cr6 1 0.52277000 0.12741900 0.82612300 1.0
Cr Cr7 1 0.22695600 0.62369700 0.92427200 1.0
O O8 1 0.52705100 0.52440800 0.72342300 1.0
O O9 1 0.02582200 0.02570200 0.22387500 1.0
O O10 1 0.57275400 0.87436100 0.37381600 1.0
O O11 1 0.93311400 0.62480200 0.12433400 1.0
O O12 1 0.47552600 0.77334600 0.97389500 1.0
O O13 1 0.97092800 0.28029100 0.47312900 1.0
O O14 1 0.02547500 0.72144200 0.52719600 1.0
O O15 1 0.52408900 0.22475300 0.02540800 1.0
O O16 1 0.07302400 0.37448900 0.87476600 1.0
O O17 1 0.42485100 0.12602900 0.62681600 1.0
O O18 1 0.97149100 0.97454000 0.77612700 1.0
O O19 1 0.47139200 0.47510700 0.27707800 1.0
|
[
[
5.125782431612771,
2.566455470160831,
5.887890125395863
],
[
2.5356888770229653,
2.573819221412531,
1.479731329982519
],
[
5.095206187665687,
4.409781275605114,
2.930129740947842
],
[
2.5563752978897543,
2.069613649114007,
4.420853761339736
],
[
2.556822551841673,
4.430446238108305,
7.365391447081505
],
[
5.112890694071063,
0.213530202699904,
2.9385428935010727
],
[
2.561052746147527,
0.2158392149220455,
7.364851758028788
],
[
5.109929191373912,
2.1000907520863397,
8.829028243965498
],
[
4.339854894579885,
3.494501839267726,
7.495128691477432
],
[
6.90073810824538,
3.4863900981412494,
3.0846733735441987
],
[
4.1050596695406565,
3.4928943579219296,
4.407626358992456
],
[
0.9824408790932749,
1.165489018300487,
1.46678080420378
],
[
3.3292557277648624,
1.1742929985036223,
8.972978423028025
],
[
0.7779740014598764,
1.1455859833716042,
4.539857675920441
],
[
6.904910067427243,
3.490752598094148,
5.764133659292395
],
[
4.349069400432537,
3.4836768926327366,
1.3288141812307153
],
[
6.659975344884477,
3.487886077890806,
8.831730793151317
],
[
3.5743159351724523,
1.1482573757815266,
5.900591452923405
],
[
0.7821171480615924,
1.1583761456403285,
7.21912691852795
],
[
3.3377986841887775,
1.1513236696781326,
2.813406297750568
]
] |
[
[
5.118096435088382,
0,
0.005415329730859367
],
[
2.551629093596346,
4.645899843343353,
1.46952202365369
],
[
0,
0,
8.8291892926918
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.439439
| 1.4095
| 0.011129
| 1
| 1
|
[
"Cr",
"O",
"V"
] |
mp-777964
|
mp-777964
|
Na2BiO3
|
# generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na4 Bi2 O6'
_cell_volume 173.91052398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84116800 0.15883200 0.50000000 1
Na Na1 1 0.15883200 0.84116800 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Bi Bi4 1 0.33313100 0.66686900 0.00000000 1
Bi Bi5 1 0.66686900 0.33313100 0.00000000 1
O O6 1 0.71400900 0.71400900 0.77476600 1
O O7 1 0.92651600 0.56285600 0.21908700 1
O O8 1 0.56285600 0.92651600 0.21908700 1
O O9 1 0.07348400 0.43714400 0.78091300 1
O O10 1 0.43714400 0.07348400 0.78091300 1
O O11 1 0.28599100 0.28599100 0.22523400 1
|
# generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00110200
_cell_length_b 10.35184401
_cell_length_c 5.95252810
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.84717885
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na8 Bi4 O12'
_cell_volume 347.82104862
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.65883200 0.50000000 1.0
Na Na1 1 0.50000000 0.34116800 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Na Na4 1 0.00000000 0.15883200 0.50000000 1.0
Na Na5 1 0.00000000 0.84116800 0.50000000 1.0
Na Na6 1 0.00000000 0.50000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi8 1 0.50000000 0.16686900 0.00000000 1.0
Bi Bi9 1 0.50000000 0.83313100 0.00000000 1.0
Bi Bi10 1 0.00000000 0.66686900 0.00000000 1.0
Bi Bi11 1 0.00000000 0.33313100 0.00000000 1.0
O O12 1 0.28599100 0.00000000 0.77476600 1.0
O O13 1 0.25531400 0.81817000 0.21908700 1.0
O O14 1 0.25531400 0.18183000 0.21908700 1.0
O O15 1 0.74468600 0.18183000 0.78091300 1.0
O O16 1 0.74468600 0.81817000 0.78091300 1.0
O O17 1 0.71400900 0.00000000 0.22523400 1.0
O O18 1 0.78599100 0.50000000 0.77476600 1.0
O O19 1 0.75531400 0.31817000 0.21908700 1.0
O O20 1 0.75531400 0.68183000 0.21908700 1.0
O O21 1 0.24468600 0.68183000 0.78091300 1.0
O O22 1 0.24468600 0.31817000 0.78091300 1.0
O O23 1 0.21400900 0.50000000 0.22523400 1.0
|
[
[
2.68699756125337,
0.7871355950287362,
4.053512001935669
],
[
1.6310416625327477,
4.168639028653748,
-2.057340427067547
],
[
2.1590196118930587,
2.4778873118412417,
0.9980857874340606
],
[
0,
0,
0
],
[
4.833579433443384,
3.304852467520514,
-1.00314465011964
],
[
5.350059012019368,
1.6509221561619694,
1.9857401045330172
],
[
0.21616060856130603,
3.538467683280906,
1.9206951382752808
],
[
3.7094692548245005,
2.7893874815874278,
3.0782320342871707
],
[
3.146683585991636,
4.5916044812358,
-0.1786276277141147
],
[
0.608569968961617,
2.1663871420950556,
-1.082060459419049
],
[
1.1713556377944816,
0.36417014244668355,
2.1747992025822365
],
[
4.101878615224812,
1.417306940401577,
0.07547643659284109
]
] |
[
[
5.865599221676633,
0,
-1.0135761204547447
],
[
-1.5475599978905146,
4.955774623682483,
-2.9730171246771326
],
[
0,
0,
5.982764819999999
]
] |
[
11,
11,
11,
11,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.697508
| 0
| 0.033273
| 12
| 12
|
[
"Bi",
"Na",
"O"
] |
mp-694855
|
mp-694855
|
Li2MoO3
|
# generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MoO3
_chemical_formula_sum 'Li4 Mo2 O6'
_cell_volume 119.11591258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81541800 0.99125600 0.85018800 1
Li Li1 1 0.18458200 0.00874400 0.14981200 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Mo Mo4 1 0.84039400 0.49801200 0.33932400 1
Mo Mo5 1 0.15960600 0.50198800 0.66067600 1
O O6 1 0.15135200 0.72711300 0.93508300 1
O O7 1 0.84864800 0.27288700 0.06491700 1
O O8 1 0.49528200 0.73443200 0.27878500 1
O O9 1 0.16053400 0.25267400 0.42219800 1
O O10 1 0.83946600 0.74732600 0.57780200 1
O O11 1 0.50471800 0.26556800 0.72121500 1
|
# generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MoO3
_chemical_formula_sum 'Li4 Mo2 O6'
_cell_volume 119.11591242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81541800 0.99125600 0.85018800 1.0
Li Li1 1 0.18458200 0.00874400 0.14981200 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo4 1 0.84039400 0.49801200 0.33932400 1.0
Mo Mo5 1 0.15960600 0.50198800 0.66067600 1.0
O O6 1 0.15135200 0.72711300 0.93508300 1.0
O O7 1 0.84864800 0.27288700 0.06491700 1.0
O O8 1 0.49528200 0.73443200 0.27878500 1.0
O O9 1 0.16053400 0.25267400 0.42219800 1.0
O O10 1 0.83946600 0.74732600 0.57780200 1.0
O O11 1 0.50471800 0.26556800 0.72121500 1.0
|
[
[
3.7290410177256175,
4.913560084322769,
8.33190102212724
],
[
0.8430395673842691,
0.04334316198572143,
1.2824898130005709
],
[
2.2835260147069127,
0,
3.9279613910770523
],
[
2.2860402925549432,
2.478451623154245,
2.1763617875639056
],
[
3.840627404286509,
2.468597299500584,
4.8413449486149585
],
[
0.7314531808233774,
2.488305946807906,
4.773045886512854
],
[
0.6948887869736714,
3.6042287901331047,
6.59134634967352
],
[
3.8771917981362147,
1.3526744561753847,
3.0230444854542924
],
[
2.2656717954491077,
3.6405083649928365,
4.0432371796842155
],
[
0.7344377157718657,
1.2524805708577513,
3.0822507666480456
],
[
3.8376428693380213,
3.7044226754507386,
6.532140068479767
],
[
2.306408789660779,
1.3163948813156532,
5.571153655443597
]
] |
[
[
4.5670520294138255,
0,
2.594255522154104
],
[
0.005028555696061192,
4.95690324630849,
1.7584680529737078
],
[
0,
0,
5.26166726
]
] |
[
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.136065
| 1.3476
| 0.013076
| 2
| 2
|
[
"Li",
"Mo",
"O"
] |
mp-3363
|
mp-3363
|
Sc2Ni2Sn
|
# generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni2Sn
_chemical_formula_sum 'Sc4 Ni4 Sn2'
_cell_volume 171.28225067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66917700 0.16917700 0.50000000 1
Sc Sc1 1 0.16917700 0.33082300 0.50000000 1
Sc Sc2 1 0.83082300 0.66917700 0.50000000 1
Sc Sc3 1 0.33082300 0.83082300 0.50000000 1
Ni Ni4 1 0.87650300 0.37650300 0.00000000 1
Ni Ni5 1 0.37650300 0.12349700 0.00000000 1
Ni Ni6 1 0.62349700 0.87650300 0.00000000 1
Ni Ni7 1 0.12349700 0.62349700 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni2Sn
_chemical_formula_sum 'Sc4 Ni4 Sn2'
_cell_volume 171.28225067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16917700 0.66917700 0.50000000 1.0
Sc Sc1 1 0.33082300 0.16917700 0.50000000 1.0
Sc Sc2 1 0.66917700 0.83082300 0.50000000 1.0
Sc Sc3 1 0.83082300 0.33082300 0.50000000 1.0
Ni Ni4 1 0.37650300 0.87650300 0.00000000 1.0
Ni Ni5 1 0.12349700 0.37650300 0.00000000 1.0
Ni Ni6 1 0.87650300 0.62349700 0.00000000 1.0
Ni Ni7 1 0.62349700 0.12349700 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6767899999999998,
4.782366446103,
1.2090469461030005
],
[
1.6767899999999998,
1.2090469461029998,
2.364272553897
],
[
1.6767899999999993,
5.937592053896999,
4.782366446103001
],
[
1.6767899999999996,
2.3642725538969995,
5.937592053896999
],
[
3.3535799999999996,
6.264050523417,
2.6907310234170003
],
[
-1.647597567597055e-16,
2.6907310234169994,
0.8825884765830001
],
[
-2.728456720408765e-16,
4.455907976583,
6.264050523417
],
[
3.35358,
0.882588476583,
4.455907976583
],
[
0,
0,
0
],
[
-2.18802714400291e-16,
3.5733195,
3.5733195
]
] |
[
[
3.35358,
0,
2.0534755063422903e-16
],
[
-4.3760542880058207e-16,
7.146639,
4.3760542880058207e-16
],
[
0,
0,
7.146639
]
] |
[
21,
21,
21,
21,
28,
28,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.612204
| 0
| 0
| 127
| 127
|
[
"Sc",
"Ni",
"Sn"
] |
mp-981377
|
mp-981377
|
V2ReTc
|
# generated using pymatgen
data_V2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29055000
_cell_length_b 4.29055000
_cell_length_c 4.29055000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReTc
_chemical_formula_sum 'V2 Re1 Tc1'
_cell_volume 55.85009348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06775400
_cell_length_b 6.06775400
_cell_length_c 6.06775400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReTc
_chemical_formula_sum 'V8 Re4 Tc4'
_cell_volume 223.40037392
_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 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.75000000 0.75000000 0.25000000 1.0
V V3 1 0.75000000 0.75000000 0.75000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.25000000 0.75000000 1.0
V V6 1 0.25000000 0.75000000 0.75000000 1.0
V V7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.50000000 0.00000000 1.0
Re Re9 1 0.00000000 0.00000000 0.50000000 1.0
Re Re10 1 0.50000000 0.50000000 0.50000000 1.0
Re Re11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.715725296207322,
2.627414553974591,
6.4358249999999995
],
[
1.2385750987357742,
0.8758048513248636,
2.1452750000000007
],
[
2.477150197471548,
1.7516097026497277,
4.29055
],
[
0,
0,
0
]
] |
[
[
3.7157252962073226,
0,
2.1452750000000003
],
[
1.2385750987357744,
3.5032194052994545,
2.1452750000000003
],
[
0,
0,
4.29055
]
] |
[
23,
23,
75,
43
] |
[
1,
1,
1
] | -0.360568
| 0
| 0
| 225
| 225
|
[
"Re",
"Tc",
"V"
] |
mp-1205388
|
mp-1205388
|
Rb2Pd3S4
|
# generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.74743506
_cell_length_b 14.04341968
_cell_length_c 6.30864523
_cell_angle_alpha 83.67202544
_cell_angle_beta 71.16637284
_cell_angle_gamma 25.16160171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd3S4
_chemical_formula_sum 'Rb4 Pd6 S8'
_cell_volume 468.93984176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.07831100 0.07831100 0.92168900 1
Rb Rb1 1 0.92168900 0.92168900 0.07831100 1
Rb Rb2 1 0.17168900 0.17168900 0.32831100 1
Rb Rb3 1 0.32831100 0.32831100 0.17168900 1
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1
Pd Pd5 1 0.75000000 0.75000000 0.75000000 1
Pd Pd6 1 0.74933800 0.74933800 0.25066200 1
Pd Pd7 1 0.25066200 0.25066200 0.74933800 1
Pd Pd8 1 0.50066200 0.50066200 0.99933800 1
Pd Pd9 1 0.99933800 0.99933800 0.50066200 1
S S10 1 0.60593200 0.28214700 0.72615500 1
S S11 1 0.72615500 0.38576700 0.60593200 1
S S12 1 0.28214700 0.60593200 0.38576700 1
S S13 1 0.38576700 0.72615500 0.28214700 1
S S14 1 0.64406800 0.96785300 0.52384500 1
S S15 1 0.52384500 0.86423300 0.64406800 1
S S16 1 0.96785300 0.64406800 0.86423300 1
S S17 1 0.86423300 0.52384500 0.96785300 1
|
# generated using pymatgen
data_Rb2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24976800
_cell_length_b 10.96067600
_cell_length_c 27.38267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd3S4
_chemical_formula_sum 'Rb16 Pd24 S32'
_cell_volume 1875.75936779
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.42168900 1.0
Rb Rb1 1 0.00000000 0.00000000 0.07831100 1.0
Rb Rb2 1 0.25000000 0.25000000 0.32831100 1.0
Rb Rb3 1 0.25000000 0.25000000 0.17168900 1.0
Rb Rb4 1 0.50000000 0.50000000 0.92168900 1.0
Rb Rb5 1 0.00000000 0.50000000 0.57831100 1.0
Rb Rb6 1 0.25000000 0.75000000 0.82831100 1.0
Rb Rb7 1 0.25000000 0.75000000 0.67168900 1.0
Rb Rb8 1 0.00000000 0.00000000 0.92168900 1.0
Rb Rb9 1 0.50000000 0.00000000 0.57831100 1.0
Rb Rb10 1 0.75000000 0.25000000 0.82831100 1.0
Rb Rb11 1 0.75000000 0.25000000 0.67168900 1.0
Rb Rb12 1 0.00000000 0.50000000 0.42168900 1.0
Rb Rb13 1 0.50000000 0.50000000 0.07831100 1.0
Rb Rb14 1 0.75000000 0.75000000 0.32831100 1.0
Rb Rb15 1 0.75000000 0.75000000 0.17168900 1.0
Pd Pd16 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd17 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd18 1 0.00000000 0.00000000 0.25066200 1.0
Pd Pd19 1 0.50000000 0.00000000 0.24933800 1.0
Pd Pd20 1 0.75000000 0.25000000 0.49933800 1.0
Pd Pd21 1 0.75000000 0.25000000 0.00066200 1.0
Pd Pd22 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd23 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd24 1 0.00000000 0.50000000 0.75066200 1.0
Pd Pd25 1 0.50000000 0.50000000 0.74933800 1.0
Pd Pd26 1 0.75000000 0.75000000 0.99933800 1.0
Pd Pd27 1 0.75000000 0.75000000 0.50066200 1.0
Pd Pd28 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd29 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd30 1 0.50000000 0.00000000 0.75066200 1.0
Pd Pd31 1 0.00000000 0.00000000 0.74933800 1.0
Pd Pd32 1 0.25000000 0.25000000 0.99933800 1.0
Pd Pd33 1 0.25000000 0.25000000 0.50066200 1.0
Pd Pd34 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd35 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd36 1 0.50000000 0.50000000 0.25066200 1.0
Pd Pd37 1 0.00000000 0.50000000 0.24933800 1.0
Pd Pd38 1 0.25000000 0.75000000 0.49933800 1.0
Pd Pd39 1 0.25000000 0.75000000 0.00066200 1.0
S S40 1 0.49584900 0.16604350 0.05596050 1.0
S S41 1 0.00415100 0.16604350 0.44403950 1.0
S S42 1 0.00415100 0.33395650 0.05596050 1.0
S S43 1 0.49584900 0.33395650 0.44403950 1.0
S S44 1 0.75415100 0.08395650 0.19403950 1.0
S S45 1 0.74584900 0.08395650 0.30596050 1.0
S S46 1 0.74584900 0.41604350 0.19403950 1.0
S S47 1 0.75415100 0.41604350 0.30596050 1.0
S S48 1 0.49584900 0.66604350 0.55596050 1.0
S S49 1 0.00415100 0.66604350 0.94403950 1.0
S S50 1 0.00415100 0.83395650 0.55596050 1.0
S S51 1 0.49584900 0.83395650 0.94403950 1.0
S S52 1 0.75415100 0.58395650 0.69403950 1.0
S S53 1 0.74584900 0.58395650 0.80596050 1.0
S S54 1 0.74584900 0.91604350 0.69403950 1.0
S S55 1 0.75415100 0.91604350 0.80596050 1.0
S S56 1 0.99584900 0.16604350 0.55596050 1.0
S S57 1 0.50415100 0.16604350 0.94403950 1.0
S S58 1 0.50415100 0.33395650 0.55596050 1.0
S S59 1 0.99584900 0.33395650 0.94403950 1.0
S S60 1 0.25415100 0.08395650 0.69403950 1.0
S S61 1 0.24584900 0.08395650 0.80596050 1.0
S S62 1 0.24584900 0.41604350 0.69403950 1.0
S S63 1 0.25415100 0.41604350 0.80596050 1.0
S S64 1 0.99584900 0.66604350 0.05596050 1.0
S S65 1 0.50415100 0.66604350 0.44403950 1.0
S S66 1 0.50415100 0.83395650 0.05596050 1.0
S S67 1 0.99584900 0.83395650 0.44403950 1.0
S S68 1 0.25415100 0.58395650 0.19403950 1.0
S S69 1 0.24584900 0.58395650 0.30596050 1.0
S S70 1 0.24584900 0.91604350 0.19403950 1.0
S S71 1 0.25415100 0.91604350 0.30596050 1.0
|
[
[
0.47715522444504244,
0,
11.952816169458579
],
[
5.6159252424758535,
0,
3.481276184102298
],
[
5.615925241106186,
2.740169000388321,
10.502986022567882
],
[
6.570235689996271,
2.740169000388321,
6.321779004516634
],
[
3.046540233460448,
0,
0.695336337538337
],
[
3.0465402320907806,
2.7401690003883212,
7.7170461760039215
],
[
4.565776730921571,
0,
8.08238720789302
],
[
1.5273037359993267,
0,
7.351705145667858
],
[
1.527303734629659,
2.7401690003883212,
14.373414984133442
],
[
4.565776729551901,
2.7401690003883212,
1.0606773678744015
],
[
5.77740101264032,
3.6603889951127293,
2.8903761919156263
],
[
6.4087660106226645,
3.6603889951127284,
13.934376181900339
],
[
2.680279072603671,
1.819943525325912,
2.1834951856866915
],
[
3.4128074855783024,
1.819943525325912,
13.2505845140957
],
[
3.3622196836320226,
4.560118006052234,
6.217342657611934
],
[
2.730854685649678,
4.560118006052234,
9.216762346111429
],
[
3.4128013929475576,
0.9202254750624074,
6.228887327855567
],
[
2.680272979972927,
0.9202254750624098,
9.205217677930762
]
] |
[
[
6.093080466920896,
0,
1.390672675076674
],
[
3.0465402307211127,
5.4803380007766425,
0.6953363359853016
],
[
0,
0,
14.043419678484204
]
] |
[
37,
37,
37,
37,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.950995
| 1.3424
| 0
| 70
| 70
|
[
"Pd",
"Rb",
"S"
] |
mp-1208588
|
mp-1208588
|
Tb(GaCo2)4
|
# generated using pymatgen
data_Tb(GaCo2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375523
_cell_length_b 6.41375523
_cell_length_c 6.41375523
_cell_angle_alpha 98.53191204
_cell_angle_beta 98.53191204
_cell_angle_gamma 134.69071605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GaCo2)4
_chemical_formula_sum 'Tb1 Ga4 Co8'
_cell_volume 173.09392823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.34377800 0.00000000 0.34377800 1
Ga Ga2 1 0.65622200 0.00000000 0.65622200 1
Ga Ga3 1 0.00000000 0.34377800 0.34377800 1
Ga Ga4 1 0.00000000 0.65622200 0.65622200 1
Co Co5 1 0.27494500 0.50000000 0.77494500 1
Co Co6 1 0.72505500 0.50000000 0.22505500 1
Co Co7 1 0.50000000 0.27494500 0.77494500 1
Co Co8 1 0.50000000 0.72505500 0.22505500 1
Co Co9 1 0.50000000 0.50000000 0.50000000 1
Co Co10 1 0.00000000 0.00000000 0.50000000 1
Co Co11 1 0.00000000 0.50000000 0.00000000 1
Co Co12 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb(GaCo2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37057600
_cell_length_b 8.37057600
_cell_length_c 4.94084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(GaCo2)4
_chemical_formula_sum 'Tb2 Ga8 Co16'
_cell_volume 346.18785658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.34377800 0.00000000 1.0
Ga Ga3 1 0.00000000 0.65622200 0.00000000 1.0
Ga Ga4 1 0.84377800 0.50000000 0.50000000 1.0
Ga Ga5 1 0.15622200 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.84377800 0.50000000 1.0
Ga Ga7 1 0.50000000 0.15622200 0.50000000 1.0
Ga Ga8 1 0.34377800 0.00000000 0.00000000 1.0
Ga Ga9 1 0.65622200 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.77494500 0.50000000 1.0
Co Co11 1 0.00000000 0.22505500 0.50000000 1.0
Co Co12 1 0.27494500 0.50000000 0.00000000 1.0
Co Co13 1 0.72505500 0.50000000 0.00000000 1.0
Co Co14 1 0.75000000 0.75000000 0.25000000 1.0
Co Co15 1 0.75000000 0.75000000 0.75000000 1.0
Co Co16 1 0.25000000 0.75000000 0.75000000 1.0
Co Co17 1 0.25000000 0.75000000 0.25000000 1.0
Co Co18 1 0.50000000 0.27494500 0.00000000 1.0
Co Co19 1 0.50000000 0.72505500 0.00000000 1.0
Co Co20 1 0.77494500 0.00000000 0.50000000 1.0
Co Co21 1 0.22505500 0.00000000 0.50000000 1.0
Co Co22 1 0.25000000 0.25000000 0.75000000 1.0
Co Co23 1 0.25000000 0.25000000 0.25000000 1.0
Co Co24 1 0.75000000 0.25000000 0.25000000 1.0
Co Co25 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.775875445166581,
2.034784528423443,
3.7808798103112413
],
[
3.063561741535685,
3.8841065245917092,
5.487514227085071
],
[
5.34337413634389,
2.0347845284234434,
6.439060495900295
],
[
6.055687840709443,
3.88410652459171,
4.732426079433096
],
[
5.072707969858372,
4.586815027078828,
7.087550330592405
],
[
1.7667292168438928,
1.3320760259363258,
2.180843706803908
],
[
4.046541612665912,
4.586815027078828,
3.132389976042276
],
[
2.7928955740363524,
1.3320760259363258,
6.136004061354036
],
[
5.699530988526666,
2.9594455265075763,
2.3788656726666946
],
[
3.4197185933511327,
2.9594455265075763,
1.4273194036981565
],
[
2.279812395175534,
4.2602635528130214e-16,
4.158423883968538
],
[
4.5596247903510685,
1.5320784824723318e-17,
5.109970152937077
]
] |
[
[
4.5596247903510685,
0,
1.903092537937077
],
[
2.279812396351197,
5.918891053015153,
0.9515462694592361
],
[
0,
0,
6.41375523
]
] |
[
65,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.183728
| 0
| 0.079843
| 139
| 139
|
[
"Co",
"Ga",
"Tb"
] |
mp-756834
|
mp-756834
|
HoCrO3
|
# generated using pymatgen
data_HoCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28969300
_cell_length_b 5.59749600
_cell_length_c 7.64300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrO3
_chemical_formula_sum 'Ho4 Cr4 O12'
_cell_volume 226.30191685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.51938800 0.56846100 0.25000000 1
Ho Ho1 1 0.98061200 0.06846100 0.25000000 1
Ho Ho2 1 0.48061200 0.43153900 0.75000000 1
Ho Ho3 1 0.01938800 0.93153900 0.75000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.38483000 0.95756400 0.25000000 1
O O9 1 0.11517000 0.45756400 0.25000000 1
O O10 1 0.61517000 0.04243600 0.75000000 1
O O11 1 0.88483000 0.54243600 0.75000000 1
O O12 1 0.80923600 0.80456600 0.05894100 1
O O13 1 0.69076400 0.30456600 0.44105900 1
O O14 1 0.19076400 0.19543400 0.55894100 1
O O15 1 0.30923600 0.69543400 0.94105900 1
O O16 1 0.19076400 0.19543400 0.94105900 1
O O17 1 0.30923600 0.69543400 0.55894100 1
O O18 1 0.80923600 0.80456600 0.44105900 1
O O19 1 0.69076400 0.30456600 0.05894100 1
|
# generated using pymatgen
data_HoCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28969300
_cell_length_b 5.59749600
_cell_length_c 7.64300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrO3
_chemical_formula_sum 'Ho4 Cr4 O12'
_cell_volume 226.30191685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.51938800 0.56846100 0.25000000 1.0
Ho Ho1 1 0.98061200 0.06846100 0.25000000 1.0
Ho Ho2 1 0.48061200 0.43153900 0.75000000 1.0
Ho Ho3 1 0.01938800 0.93153900 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.38483000 0.95756400 0.25000000 1.0
O O9 1 0.11517000 0.45756400 0.25000000 1.0
O O10 1 0.61517000 0.04243600 0.75000000 1.0
O O11 1 0.88483000 0.54243600 0.75000000 1.0
O O12 1 0.80923600 0.80456600 0.05894100 1.0
O O13 1 0.69076400 0.30456600 0.44105900 1.0
O O14 1 0.19076400 0.19543400 0.55894100 1.0
O O15 1 0.30923600 0.69543400 0.94105900 1.0
O O16 1 0.19076400 0.19543400 0.94105900 1.0
O O17 1 0.30923600 0.69543400 0.55894100 1.0
O O18 1 0.80923600 0.80456600 0.44105900 1.0
O O19 1 0.69076400 0.30456600 0.05894100 1.0
|
[
[
2.7474030678839996,
3.1819581736559996,
1.9107505000000005
],
[
5.187136432116,
0.38321017365599996,
1.9107505000000005
],
[
2.5422899321159997,
2.415537826344,
5.7322515
],
[
0.10255656788399967,
5.214285826344,
5.7322515
],
[
-1.713738889910028e-16,
2.798748,
1.713738889910028e-16
],
[
2.6448465,
0,
3.821501
],
[
-1.713738889910028e-16,
2.798748,
3.821501
],
[
2.6448465,
0,
1.61950140023054e-16
],
[
2.0356325571899996,
5.359960659743999,
1.9107505000000005
],
[
0.6092139428099999,
2.561212659744,
1.9107505000000002
],
[
3.2540604428099997,
0.23753534025599998,
5.7322515
],
[
4.6804790571899995,
3.036283340256,
5.7322515
],
[
4.280610004548,
4.503554966736,
0.45048618088200054
],
[
3.653929495452,
1.704806966736,
3.3710148191180003
],
[
1.009082995452,
1.0939410332639998,
4.271987180882
],
[
1.6357635045479997,
3.892689033264,
7.192515819118
],
[
1.009082995452,
1.0939410332639998,
7.192515819118
],
[
1.6357635045479997,
3.892689033264,
4.271987180882
],
[
4.280610004548,
4.503554966736,
3.3710148191180003
],
[
3.653929495452,
1.704806966736,
0.4504861808820003
]
] |
[
[
5.289693,
0,
3.23900280046108e-16
],
[
-3.427477779820056e-16,
5.597496,
3.427477779820056e-16
],
[
0,
0,
7.643002
]
] |
[
67,
67,
67,
67,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.229782
| 2.3516
| 0
| 62
| 62
|
[
"Cr",
"Ho",
"O"
] |
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