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-1188451
|
mp-1188451
|
Nd(P3Os)4
|
# generated using pymatgen
data_Nd(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04214273
_cell_length_b 7.04214273
_cell_length_c 7.04214273
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(P3Os)4
_chemical_formula_sum 'Nd1 P12 Os4'
_cell_volume 268.83919003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.35692900 0.21373000 0.85680100 1
P P2 1 0.64307100 0.78627000 0.14319900 1
P P3 1 0.64307100 0.49987200 0.85680100 1
P P4 1 0.35692900 0.50012800 0.14319900 1
P P5 1 0.21373000 0.85680100 0.35692900 1
P P6 1 0.78627000 0.14319900 0.64307100 1
P P7 1 0.49987200 0.85680100 0.64307100 1
P P8 1 0.50012800 0.14319900 0.35692900 1
P P9 1 0.85680100 0.35692900 0.21373000 1
P P10 1 0.14319900 0.64307100 0.78627000 1
P P11 1 0.85680100 0.64307100 0.49987200 1
P P12 1 0.14319900 0.35692900 0.50012800 1
Os Os13 1 0.00000000 0.00000000 0.50000000 1
Os Os14 1 0.50000000 0.00000000 0.00000000 1
Os Os15 1 0.00000000 0.50000000 0.00000000 1
Os Os16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13156600
_cell_length_b 8.13156600
_cell_length_c 8.13156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(P3Os)4
_chemical_formula_sum 'Nd2 P24 Os8'
_cell_volume 537.67838047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.85692900 0.35680100 1.0
P P3 1 0.00000000 0.64307100 0.14319900 1.0
P P4 1 0.50000000 0.14307100 0.35680100 1.0
P P5 1 0.00000000 0.35692900 0.14319900 1.0
P P6 1 0.85692900 0.35680100 0.50000000 1.0
P P7 1 0.64307100 0.14319900 0.00000000 1.0
P P8 1 0.14307100 0.35680100 0.50000000 1.0
P P9 1 0.35692900 0.14319900 0.00000000 1.0
P P10 1 0.35680100 0.50000000 0.85692900 1.0
P P11 1 0.14319900 0.00000000 0.64307100 1.0
P P12 1 0.35680100 0.50000000 0.14307100 1.0
P P13 1 0.14319900 0.00000000 0.35692900 1.0
P P14 1 0.00000000 0.35692900 0.85680100 1.0
P P15 1 0.50000000 0.14307100 0.64319900 1.0
P P16 1 0.00000000 0.64307100 0.85680100 1.0
P P17 1 0.50000000 0.85692900 0.64319900 1.0
P P18 1 0.35692900 0.85680100 0.00000000 1.0
P P19 1 0.14307100 0.64319900 0.50000000 1.0
P P20 1 0.64307100 0.85680100 0.00000000 1.0
P P21 1 0.85692900 0.64319900 0.50000000 1.0
P P22 1 0.85680100 0.00000000 0.35692900 1.0
P P23 1 0.64319900 0.50000000 0.14307100 1.0
P P24 1 0.85680100 0.00000000 0.64307100 1.0
P P25 1 0.64319900 0.50000000 0.85692900 1.0
Os Os26 1 0.25000000 0.75000000 0.25000000 1.0
Os Os27 1 0.25000000 0.25000000 0.75000000 1.0
Os Os28 1 0.75000000 0.25000000 0.25000000 1.0
Os Os29 1 0.25000000 0.25000000 0.25000000 1.0
Os Os30 1 0.75000000 0.25000000 0.75000000 1.0
Os Os31 1 0.75000000 0.75000000 0.25000000 1.0
Os Os32 1 0.25000000 0.75000000 0.75000000 1.0
Os Os33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
-0.23414161396883484,
2.052300867813033,
2.3479818395496626
],
[
3.553839533590465,
3.6975845934776785,
-0.000600930070040958
],
[
-1.184046616085207,
3.6975845934776785,
3.691350376397004
],
[
4.503744535706838,
2.0523008678130323,
-1.3439694669173832
],
[
2.6101788832609,
2.8742067453063105,
3.3507923533794424
],
[
0.7095190363607302,
2.8756787159844017,
-1.0034114438998207
],
[
1.660273881144528,
1.228923019641664,
4.694160890226785
],
[
1.6594240384771033,
4.520962441649048,
-2.3467799807471628
],
[
4.744980344129903,
0.8233778481713684,
2.3467799797432436
],
[
-1.4252824245082718,
4.926507613119342,
0.0006009297363794448
],
[
2.8451703398971575,
0.823377848171368,
1.0034114433426073
],
[
0.4745275797244742,
4.926507613119343,
1.3439694661370152
],
[
1.6598489598108157,
2.8749427306453557,
1.1736904547398113
],
[
3.3196979196216314,
5.749885461290711,
-1.173690455520378
],
[
4.979546879432448,
2.874942730645355,
3.521071364219434
],
[
3.3196979196216323,
1.4350255428355887e-16,
5.868452274479623
]
] |
[
[
6.639395839243265,
0,
-2.347380911040756
],
[
-3.319697919621633,
5.749885461290711,
-2.3473809094796225
],
[
0,
0,
7.042142730000001
]
] |
[
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.590595
| 0
| 0
| 204
| 204
|
[
"Nd",
"Os",
"P"
] |
mp-1218420
|
mp-1218420
|
Sr3DyMn2O8
|
# generated using pymatgen
data_Sr3DyMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71531732
_cell_length_b 6.71531732
_cell_length_c 5.52577800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.66452138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3DyMn2O8
_chemical_formula_sum 'Sr3 Dy1 Mn2 O8'
_cell_volume 186.15562324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64474500 0.35525500 0.00000000 1
Sr Sr1 1 0.35644400 0.64355600 0.00000000 1
Sr Sr2 1 0.85423600 0.14576400 0.50000000 1
Dy Dy3 1 0.13369000 0.86631000 0.50000000 1
Mn Mn4 1 0.50006900 0.49993100 0.50000000 1
Mn Mn5 1 0.00032300 0.99967700 0.00000000 1
O O6 1 0.25010800 0.23749600 0.26119100 1
O O7 1 0.76250400 0.74989200 0.73880900 1
O O8 1 0.76250400 0.74989200 0.26119100 1
O O9 1 0.25010800 0.23749600 0.73880900 1
O O10 1 0.84288200 0.15711800 0.00000000 1
O O11 1 0.32210400 0.67789600 0.50000000 1
O O12 1 0.65928900 0.34071100 0.50000000 1
O O13 1 0.16099500 0.83900500 0.00000000 1
|
# generated using pymatgen
data_Sr3DyMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49862800
_cell_length_b 12.25345000
_cell_length_c 5.52577800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3DyMn2O8
_chemical_formula_sum 'Sr6 Dy2 Mn4 O16'
_cell_volume 372.31124657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85525500 0.00000000 1.0
Sr Sr1 1 0.00000000 0.64355600 0.00000000 1.0
Sr Sr2 1 0.50000000 0.64576400 0.50000000 1.0
Sr Sr3 1 0.00000000 0.35525500 0.00000000 1.0
Sr Sr4 1 0.50000000 0.14355600 0.00000000 1.0
Sr Sr5 1 0.00000000 0.14576400 0.50000000 1.0
Dy Dy6 1 0.00000000 0.86631000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.36631000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.99993100 0.50000000 1.0
Mn Mn9 1 0.00000000 0.99967700 0.00000000 1.0
Mn Mn10 1 0.00000000 0.49993100 0.50000000 1.0
Mn Mn11 1 0.50000000 0.49967700 0.00000000 1.0
O O12 1 0.24380200 0.99369400 0.26119100 1.0
O O13 1 0.75619800 0.99369400 0.73880900 1.0
O O14 1 0.75619800 0.99369400 0.26119100 1.0
O O15 1 0.24380200 0.99369400 0.73880900 1.0
O O16 1 0.50000000 0.65711800 0.00000000 1.0
O O17 1 0.00000000 0.67789600 0.50000000 1.0
O O18 1 0.50000000 0.84071100 0.50000000 1.0
O O19 1 0.00000000 0.83900500 0.00000000 1.0
O O20 1 0.74380200 0.49369400 0.26119100 1.0
O O21 1 0.25619800 0.49369400 0.73880900 1.0
O O22 1 0.25619800 0.49369400 0.26119100 1.0
O O23 1 0.74380200 0.49369400 0.73880900 1.0
O O24 1 0.00000000 0.15711800 0.00000000 1.0
O O25 1 0.50000000 0.17789600 0.50000000 1.0
O O26 1 0.00000000 0.34071100 0.50000000 1.0
O O27 1 0.50000000 0.33900500 0.00000000 1.0
|
[
[
3.234477767078788,
5.525778,
0.49257373874054144
],
[
1.7881646126897182,
5.525778,
3.9848459787074164
],
[
4.28542656373964,
2.762889,
2.8345667837220687
],
[
0.6706796216810731,
2.762889,
1.4945799589652076
],
[
2.508684925831642,
2.762889,
-1.124823599454166
],
[
0.0016203868487040863,
5.525778,
0.0036109606309054406
],
[
1.254711188715758,
1.443283481598,
-0.47834703704455006
],
[
3.8252366987082396,
4.082494518402,
-1.6318477689538264
],
[
3.8252366987082382,
1.443283481598,
-1.6318477689538267
],
[
1.2547111887157592,
4.082494518401999,
-0.47834703704454995
],
[
4.22846720683511,
5.525778,
2.707635368851167
],
[
1.6158919056171759,
2.762889,
3.6009438484743
],
[
3.3074403253683338,
2.762889,
0.6551675821333903
],
[
0.8076600021882303,
5.525778,
1.7998346958905196
]
] |
[
[
5.0166775501613605,
0,
-2.251189962273859
],
[
2.115582068801916e-15,
5.525778,
3.3835631702494314e-16
],
[
0,
0,
6.71531732
]
] |
[
38,
38,
38,
66,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.868347
| 0
| 0.02961
| 38
| 38
|
[
"Dy",
"Mn",
"O",
"Sr"
] |
mp-11258
|
mp-11258
|
TbAu
|
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8110375,
1.8110375,
1.8110375000000003
],
[
0,
0,
0
]
] |
[
[
3.622075,
0,
2.2178812775108249e-16
],
[
-2.2178812775108249e-16,
3.622075,
2.2178812775108249e-16
],
[
0,
0,
3.622075
]
] |
[
65,
79
] |
[
1,
1,
1
] | -0.85406
| 0
| 0.020839
| 221
| 221
|
[
"Au",
"Tb"
] |
mp-975893
|
mp-975893
|
PrMgAu2
|
# generated using pymatgen
data_PrMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05763075
_cell_length_b 5.05763075
_cell_length_c 5.05763075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgAu2
_chemical_formula_sum 'Pr1 Mg1 Au2'
_cell_volume 91.48004279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15257000
_cell_length_b 7.15257000
_cell_length_c 7.15257000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgAu2
_chemical_formula_sum 'Pr4 Mg4 Au8'
_cell_volume 365.92017119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9200244749742295,
2.0647691074849654,
5.0576307499999995
],
[
1.4600122374871147,
1.0323845537424827,
2.5288153749999998
],
[
4.380036712461345,
3.0971536612274484,
7.586446125
]
] |
[
[
4.380036712461344,
0,
2.5288153749999998
],
[
1.4600122374871156,
4.129538214969931,
2.5288153749999998
],
[
0,
0,
5.05763075
]
] |
[
59,
12,
79,
79
] |
[
1,
1,
1
] | -0.720818
| 0
| 0
| 225
| 225
|
[
"Au",
"Mg",
"Pr"
] |
mp-1222904
|
mp-1222904
|
LaYC3
|
# generated using pymatgen
data_LaYC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40105483
_cell_length_b 7.40105483
_cell_length_c 7.40105483
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYC3
_chemical_formula_sum 'La4 Y4 C12'
_cell_volume 312.07499677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.89293800 0.89293800 0.89293800 1
La La1 1 0.60706200 0.50000000 0.00000000 1
La La2 1 0.00000000 0.60706200 0.50000000 1
La La3 1 0.50000000 0.00000000 0.60706200 1
Y Y4 1 0.10081700 0.50000000 0.00000000 1
Y Y5 1 0.39918300 0.39918300 0.39918300 1
Y Y6 1 0.00000000 0.10081700 0.50000000 1
Y Y7 1 0.50000000 0.00000000 0.10081700 1
C C8 1 0.75000000 0.44554700 0.69554700 1
C C9 1 0.25000000 0.05445300 0.80445300 1
C C10 1 0.25000000 0.21079200 0.96079200 1
C C11 1 0.75000000 0.28920800 0.53920800 1
C C12 1 0.05445300 0.80445300 0.25000000 1
C C13 1 0.44554700 0.69554700 0.75000000 1
C C14 1 0.28920800 0.53920800 0.75000000 1
C C15 1 0.21079200 0.96079200 0.25000000 1
C C16 1 0.69554700 0.75000000 0.44554700 1
C C17 1 0.80445300 0.25000000 0.05445300 1
C C18 1 0.96079200 0.25000000 0.21079200 1
C C19 1 0.53920800 0.75000000 0.28920800 1
|
# generated using pymatgen
data_LaYC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54600200
_cell_length_b 8.54600200
_cell_length_c 8.54600200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYC3
_chemical_formula_sum 'La8 Y8 C24'
_cell_volume 624.14999294
_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
La La0 1 0.44646900 0.44646900 0.44646900 1.0
La La1 1 0.05353100 0.55353100 0.94646900 1.0
La La2 1 0.94646900 0.05353100 0.55353100 1.0
La La3 1 0.55353100 0.94646900 0.05353100 1.0
La La4 1 0.94646900 0.94646900 0.94646900 1.0
La La5 1 0.55353100 0.05353100 0.44646900 1.0
La La6 1 0.44646900 0.55353100 0.05353100 1.0
La La7 1 0.05353100 0.44646900 0.55353100 1.0
Y Y8 1 0.80040850 0.30040850 0.19959150 1.0
Y Y9 1 0.19959150 0.19959150 0.19959150 1.0
Y Y10 1 0.19959150 0.80040850 0.30040850 1.0
Y Y11 1 0.30040850 0.19959150 0.80040850 1.0
Y Y12 1 0.30040850 0.80040850 0.69959150 1.0
Y Y13 1 0.69959150 0.69959150 0.69959150 1.0
Y Y14 1 0.69959150 0.30040850 0.80040850 1.0
Y Y15 1 0.80040850 0.69959150 0.30040850 1.0
C C16 1 0.50000000 0.25000000 0.19554700 1.0
C C17 1 0.50000000 0.75000000 0.30445300 1.0
C C18 1 0.50000000 0.75000000 0.46079200 1.0
C C19 1 0.50000000 0.25000000 0.03920800 1.0
C C20 1 0.75000000 0.30445300 0.50000000 1.0
C C21 1 0.25000000 0.19554700 0.50000000 1.0
C C22 1 0.25000000 0.03920800 0.50000000 1.0
C C23 1 0.75000000 0.46079200 0.50000000 1.0
C C24 1 0.19554700 0.50000000 0.25000000 1.0
C C25 1 0.30445300 0.50000000 0.75000000 1.0
C C26 1 0.46079200 0.50000000 0.75000000 1.0
C C27 1 0.03920800 0.50000000 0.25000000 1.0
C C28 1 0.00000000 0.75000000 0.69554700 1.0
C C29 1 0.00000000 0.25000000 0.80445300 1.0
C C30 1 0.00000000 0.25000000 0.96079200 1.0
C C31 1 0.00000000 0.75000000 0.53920800 1.0
C C32 1 0.25000000 0.80445300 0.00000000 1.0
C C33 1 0.75000000 0.69554700 0.00000000 1.0
C C34 1 0.75000000 0.53920800 0.00000000 1.0
C C35 1 0.25000000 0.96079200 0.00000000 1.0
C C36 1 0.69554700 0.00000000 0.75000000 1.0
C C37 1 0.80445300 0.00000000 0.25000000 1.0
C C38 1 0.96079200 0.00000000 0.25000000 1.0
C C39 1 0.53920800 0.00000000 0.75000000 1.0
|
[
[
0.7470552335660294,
1.3752298144173754e-15,
-0.264123910853591
],
[
-1.7444453530805268,
3.02146798189309,
3.259390009149576
],
[
3.115363089378039,
0.6469688101548763,
2.202894365441832
],
[
1.3709177362975116,
2.3744991717382145,
4.669912642381949
],
[
-1.7444453530805268,
3.0214679818930894,
-0.4873569932637733
],
[
4.192369694807132,
5.95157006173923e-16,
-1.4822265205892096
],
[
1.3927058587574872,
3.630698656954122,
0.9847917565163162
],
[
3.137151211838015,
5.4337052887251485,
-1.4822265204238
],
[
-0.49226154529508814,
4.532201972839636,
-2.1983451841508423
],
[
0.49226154529508753,
1.510733990946547,
2.198345184150842
],
[
-0.5986378229259386,
1.510733990946547,
1.4269628436102657
],
[
0.5986378229259378,
4.532201972839636,
-1.4269628436102664
],
[
3.298910140538466,
3.3505239739291386,
2.7356913685882076
],
[
-1.5544647874579394,
5.713879971750131,
2.1983451844716764
],
[
-1.009015103347427,
4.769133406107764,
1.4269628436745951
],
[
2.7534604564279523,
4.295270539571507,
3.5070737093852893
],
[
2.8066485952433786,
1.8397899829825939,
-0.26867309287861524
],
[
5.915578170159258,
1.1816779989104964,
2.7356913681780317
],
[
5.370128486048744,
0.2369314332681287,
3.5070737089751147
],
[
3.352098279353892,
2.784536548624961,
-1.0400554336756964
]
] |
[
[
6.977781412322108,
0,
-2.467018277760466
],
[
-3.4888907061610546,
6.04293596378618,
-2.467018276119767
],
[
0,
0,
7.40105483
]
] |
[
57,
57,
57,
57,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.182696
| 0
| 0.053857
| 199
| 199
|
[
"C",
"La",
"Y"
] |
mp-22596
|
mp-22596
|
Ni3(PbS)2
|
# generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64639079
_cell_length_b 5.64639079
_cell_length_c 5.64639109
_cell_angle_alpha 60.33857799
_cell_angle_beta 60.33857799
_cell_angle_gamma 60.33857690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(PbS)2
_chemical_formula_sum 'Ni3 Pb2 S2'
_cell_volume 128.26606565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1
Ni Ni1 1 0.50000000 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
Pb Pb4 1 0.50000000 0.50000000 0.50000000 1
S S5 1 0.72885700 0.72885700 0.72885700 1
S S6 1 0.27114300 0.27114300 0.27114300 1
|
# generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67526213
_cell_length_b 5.67526213
_cell_length_c 13.79528067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(PbS)2
_chemical_formula_sum 'Ni9 Pb6 S6'
_cell_volume 384.79819219
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.16666667 0.33333333 0.83333333 1.0
Ni Ni1 1 0.33333333 0.16666667 0.16666667 1.0
Ni Ni2 1 0.83333333 0.16666667 0.16666667 1.0
Ni Ni3 1 0.83333333 0.66666667 0.16666667 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.66666667 0.83333333 0.83333333 1.0
Ni Ni8 1 0.16666667 0.83333333 0.83333333 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb10 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb11 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb12 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb13 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb14 1 0.66666667 0.33333333 0.83333333 1.0
S S15 1 0.33333333 0.66666667 0.39552367 1.0
S S16 1 0.33333333 0.66666667 0.93780967 1.0
S S17 1 0.00000000 0.00000000 0.72885700 1.0
S S18 1 0.00000000 0.00000000 0.27114300 1.0
S S19 1 0.66666667 0.33333333 0.06219033 1.0
S S20 1 0.66666667 0.33333333 0.60447633 1.0
|
[
[
0,
0,
2.823195545
],
[
0.8121440710349224,
2.3149288532688943,
7.0435162277508
],
[
2.4532577499753296,
1.0200939009565787e-16,
1.3971251377508
],
[
0,
0,
0
],
[
3.265401821010252,
2.3149288532688943,
5.6174458205016
],
[
1.7707816919083659,
1.2553535081237763,
3.046262224216531
],
[
4.760021950112138,
3.3745041984140127,
8.188629416786668
]
] |
[
[
4.906515499950659,
0,
2.7942502755016
],
[
1.6242881420698447,
4.629857706537789,
2.7942502755015997
],
[
0,
0,
5.64639109
]
] |
[
28,
28,
28,
82,
82,
16,
16
] |
[
1,
1,
1
] | -0.464618
| 0
| 0.004324
| 166
| 166
|
[
"Ni",
"Pb",
"S"
] |
mp-1212604
|
mp-1212604
|
GdAl3Ni2
|
# generated using pymatgen
data_GdAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10288195
_cell_length_b 9.10288195
_cell_length_c 4.07602900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAl3Ni2
_chemical_formula_sum 'Gd3 Al9 Ni6'
_cell_volume 292.49989852
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333300 0.66666700 0.50000000 1
Gd Gd1 1 0.66666700 0.33333300 0.50000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.30094400 0.00000000 0.50000000 1
Al Al7 1 0.69905600 0.00000000 0.50000000 1
Al Al8 1 0.00000000 0.30094400 0.50000000 1
Al Al9 1 0.00000000 0.69905600 0.50000000 1
Al Al10 1 0.69905600 0.69905600 0.50000000 1
Al Al11 1 0.30094400 0.30094400 0.50000000 1
Ni Ni12 1 0.18032900 0.36065700 0.00000000 1
Ni Ni13 1 0.81967100 0.63934300 0.00000000 1
Ni Ni14 1 0.63934300 0.81967100 0.00000000 1
Ni Ni15 1 0.36065700 0.18032900 0.00000000 1
Ni Ni16 1 0.18032900 0.81967100 0.00000000 1
Ni Ni17 1 0.81967100 0.18032900 0.00000000 1
|
# generated using pymatgen
data_GdAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10288195
_cell_length_b 9.10288195
_cell_length_c 4.07602900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAl3Ni2
_chemical_formula_sum 'Gd3 Al9 Ni6'
_cell_volume 292.49989752
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333333 0.66666667 0.50000000 1.0
Gd Gd1 1 0.66666667 0.33333333 0.50000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.30094400 0.00000000 0.50000000 1.0
Al Al7 1 0.69905600 0.00000000 0.50000000 1.0
Al Al8 1 0.00000000 0.30094400 0.50000000 1.0
Al Al9 1 0.00000000 0.69905600 0.50000000 1.0
Al Al10 1 0.69905600 0.69905600 0.50000000 1.0
Al Al11 1 0.30094400 0.30094400 0.50000000 1.0
Ni Ni12 1 0.18032850 0.36065700 0.00000000 1.0
Ni Ni13 1 0.81967150 0.63934300 0.00000000 1.0
Ni Ni14 1 0.63934300 0.81967150 0.00000000 1.0
Ni Ni15 1 0.36065700 0.18032850 0.00000000 1.0
Ni Ni16 1 0.18032850 0.81967150 0.00000000 1.0
Ni Ni17 1 0.81967150 0.18032850 0.00000000 1.0
|
[
[
2.0380145000000023,
5.255551364358088,
-3.485613672529804e-8
],
[
2.038014500000001,
2.627775682179044,
4.5514409575719315
],
[
0,
0,
0
],
[
1.5090929586888147e-15,
3.9416635232685655,
2.2757204613578983
],
[
8.195795636395007e-32,
1.889485913041973e-16,
4.551440975
],
[
1.5090929586888147e-15,
3.9416635232685655,
6.8271614363578985
],
[
2.0380145000000023,
5.510887071844061,
3.1817120856700143
],
[
2.038014500000001,
2.37243997469307,
1.3697288370457827
],
[
2.0380145,
1.3263099210291862e-16,
2.7394577055608003
],
[
2.0380145,
2.3221588131159006e-17,
6.363424244439201
],
[
2.038014500000001,
2.37243997469307,
7.733153081484983
],
[
2.0380145000000023,
5.510887071844061,
-3.1817121587691863
],
[
4.076029000000003,
6.461734563562137,
-2.08917972199547
],
[
5.442664482947902e-16,
1.421592482974993,
6.640620644711268
],
[
4.076029000000001,
2.843177082622942,
-0.000004570297638461139
],
[
1.9296560389739655e-15,
5.040149963914189,
4.551445493013435
],
[
2.473919469082839e-15,
6.461734563562137,
2.08917053340183
],
[
5.442664482947904e-16,
1.421592482974994,
2.4622703893139666
]
] |
[
[
4.076029,
0,
2.4958479340408935e-16
],
[
3.0181859173776293e-15,
7.883327046537131,
-4.551441027284204
],
[
0,
0,
9.10288195
]
] |
[
64,
64,
64,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.644449
| 0
| 0
| 191
| 191
|
[
"Al",
"Gd",
"Ni"
] |
mp-1112107
|
mp-1112107
|
Cs2TlInI6
|
# generated using pymatgen
data_Cs2TlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90894440
_cell_length_b 8.90894440
_cell_length_c 8.90894440
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlInI6
_chemical_formula_sum 'Cs2 Tl1 In1 I6'
_cell_volume 499.99279733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76520200 0.23479800 0.23479800 1
I I5 1 0.23479800 0.23479800 0.76520200 1
I I6 1 0.23479800 0.76520200 0.76520200 1
I I7 1 0.23479800 0.76520200 0.23479800 1
I I8 1 0.76520200 0.23479800 0.76520200 1
I I9 1 0.76520200 0.76520200 0.23479800 1
|
# generated using pymatgen
data_Cs2TlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59915000
_cell_length_b 12.59915000
_cell_length_c 12.59915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlInI6
_chemical_formula_sum 'Cs8 Tl4 In4 I24'
_cell_volume 1999.97118784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 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
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23479800 0.00000000 1.0
I I17 1 0.73479800 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76520200 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73479800 1.0
I I20 1 0.00000000 0.50000000 0.26520200 1.0
I I21 1 0.76520200 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73479800 0.50000000 1.0
I I23 1 0.73479800 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26520200 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23479800 1.0
I I26 1 0.00000000 0.00000000 0.76520200 1.0
I I27 1 0.76520200 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23479800 0.50000000 1.0
I I29 1 0.23479800 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76520200 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23479800 1.0
I I32 1 0.50000000 0.50000000 0.76520200 1.0
I I33 1 0.26520200 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73479800 0.00000000 1.0
I I35 1 0.23479800 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26520200 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73479800 1.0
I I38 1 0.50000000 0.00000000 0.26520200 1.0
I I39 1 0.26520200 0.50000000 0.00000000 1.0
|
[
[
2.5717907237677036,
1.8185306605688012,
4.4544722000000005
],
[
7.7153721713031125,
5.455591981706409,
13.3634166
],
[
5.143581447535409,
3.6370613211376055,
8.9089444
],
[
0,
0,
0
],
[
3.7794933604861236,
5.566173194114276,
6.546274527231199
],
[
2.415405273436838,
1.7079494481609339,
8.9089444
],
[
6.507669534584695,
1.7079494481609345,
11.2716142727688
],
[
3.779493360486124,
5.566173194114277,
11.271614272768801
],
[
6.507669534584695,
1.7079494481609339,
6.546274527231199
],
[
7.87175762163398,
5.566173194114276,
8.908944400000001
]
] |
[
[
7.7153721713031125,
0,
4.4544722000000005
],
[
2.5717907237677045,
7.274122642275211,
4.4544722000000005
],
[
0,
0,
8.9089444
]
] |
[
55,
55,
81,
49,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.178863
| 1.4067
| 0.039497
| 225
| 225
|
[
"Cs",
"I",
"In",
"Tl"
] |
mp-1177470
|
mp-1177470
|
Li3VS3
|
# generated using pymatgen
data_Li3VS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76225636
_cell_length_b 6.76225636
_cell_length_c 6.76225659
_cell_angle_alpha 111.51951592
_cell_angle_beta 111.51951592
_cell_angle_gamma 111.51951977
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VS3
_chemical_formula_sum 'Li6 V2 S6'
_cell_volume 218.13390533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60010500 0.70000900 0.14219700 1
Li Li1 1 0.10010500 0.64219700 0.20000900 1
Li Li2 1 0.64219700 0.20000900 0.10010500 1
Li Li3 1 0.14219700 0.60010500 0.70000900 1
Li Li4 1 0.70000900 0.14219700 0.60010500 1
Li Li5 1 0.20000900 0.10010500 0.64219700 1
V V6 1 0.39789700 0.39789700 0.39789700 1
V V7 1 0.89789700 0.89789700 0.89789700 1
S S8 1 0.32024600 0.97212100 0.15150100 1
S S9 1 0.82024600 0.65150100 0.47212100 1
S S10 1 0.47212100 0.82024600 0.65150100 1
S S11 1 0.97212100 0.15150100 0.32024600 1
S S12 1 0.65150100 0.47212100 0.82024600 1
S S13 1 0.15150100 0.32024600 0.97212100 1
|
# generated using pymatgen
data_Li3VS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18051997
_cell_length_b 11.18051997
_cell_length_c 6.04490939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VS3
_chemical_formula_sum 'Li18 V6 S18'
_cell_volume 654.40171686
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.78600133 0.67190667 0.81410367 1.0
Li Li1 1 0.11933467 0.78076133 0.98077033 1.0
Li Li2 1 0.99476000 0.54733200 0.64743700 1.0
Li Li3 1 0.66142667 0.78076133 0.48077033 1.0
Li Li4 1 0.55257200 0.54733200 0.14743700 1.0
Li Li5 1 0.88590533 0.67190667 0.31410367 1.0
Li Li6 1 0.45266800 0.00524000 0.14743700 1.0
Li Li7 1 0.78600133 0.11409467 0.31410367 1.0
Li Li8 1 0.66142667 0.88066533 0.98077033 1.0
Li Li9 1 0.32809333 0.11409467 0.81410367 1.0
Li Li10 1 0.21923867 0.88066533 0.48077033 1.0
Li Li11 1 0.55257200 0.00524000 0.64743700 1.0
Li Li12 1 0.11933467 0.33857333 0.48077033 1.0
Li Li13 1 0.45266800 0.44742800 0.64743700 1.0
Li Li14 1 0.32809333 0.21399867 0.31410367 1.0
Li Li15 1 0.99476000 0.44742800 0.14743700 1.0
Li Li16 1 0.88590533 0.21399867 0.81410367 1.0
Li Li17 1 0.21923867 0.33857333 0.98077033 1.0
V V18 1 0.00000000 0.00000000 0.39789700 1.0
V V19 1 0.00000000 0.00000000 0.89789700 1.0
V V20 1 0.66666667 0.33333333 0.73123033 1.0
V V21 1 0.66666667 0.33333333 0.23123033 1.0
V V22 1 0.33333333 0.66666667 0.06456367 1.0
V V23 1 0.33333333 0.66666667 0.56456367 1.0
S S24 1 0.50562333 0.66312167 0.81462267 1.0
S S25 1 0.83895667 0.50916833 0.98128933 1.0
S S26 1 0.15749833 0.66312167 0.31462267 1.0
S S27 1 0.82416500 0.82771000 0.14795600 1.0
S S28 1 0.00354500 0.82771000 0.64795600 1.0
S S29 1 0.67021167 0.50916833 0.48128933 1.0
S S30 1 0.17229000 0.99645500 0.14795600 1.0
S S31 1 0.50562333 0.84250167 0.31462267 1.0
S S32 1 0.82416500 0.99645500 0.64795600 1.0
S S33 1 0.49083167 0.16104333 0.48128933 1.0
S S34 1 0.67021167 0.16104333 0.98128933 1.0
S S35 1 0.33687833 0.84250167 0.81462267 1.0
S S36 1 0.83895667 0.32978833 0.48128933 1.0
S S37 1 0.17229000 0.17583500 0.64795600 1.0
S S38 1 0.49083167 0.32978833 0.98128933 1.0
S S39 1 0.15749833 0.49437667 0.81462267 1.0
S S40 1 0.33687833 0.49437667 0.31462267 1.0
S S41 1 0.00354500 0.17583500 0.14795600 1.0
|
[
[
3.340418404705156,
3.1183140930842375,
0.167736752521868
],
[
3.3404183567228447,
2.471945874582714,
3.5488649520824684
],
[
4.904439075349194,
0.558489331809799,
1.7970429209000636
],
[
-0.8658758182982055,
5.031770635857153,
0.21713410755263746
],
[
0.7434995714786926,
3.030435206392513,
-1.3893915012874607
],
[
0.7434995365435327,
2.5598247612744385,
1.9917366929543026
],
[
0.5891669104769952,
5.5902599676669515,
-3.5650382639894262
],
[
-2.2959907023808417,
5.590259967666951,
4.097827847022792
],
[
2.5284889989867296,
4.587479134666854,
-2.4227991688037385
],
[
2.5284887328812693,
1.0027808330000976,
0.9583291196775425
],
[
1.5240932344917608,
0.9433284182439601,
4.502944508060338
],
[
1.5240935094239685,
4.646931549422992,
1.1218162159807223
],
[
-0.843524605279574,
3.644150716422894,
3.6803949389880413
],
[
-0.8435247313314934,
1.9461092512440576,
0.2992668103747124
]
] |
[
[
5.770315225715675,
0,
-1.8012195020244355
],
[
-2.88515719787209,
5.5902599676669515,
-2.4805185981620075
],
[
0,
0,
6.76225636
]
] |
[
3,
3,
3,
3,
3,
3,
23,
23,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.347498
| 0
| 0.074873
| 161
| 161
|
[
"Li",
"S",
"V"
] |
mp-561830
|
mp-561830
|
Cs2CoS2
|
# generated using pymatgen
data_Cs2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47382408
_cell_length_b 8.47382408
_cell_length_c 8.47382408
_cell_angle_alpha 136.69537366
_cell_angle_beta 128.27320681
_cell_angle_gamma 69.68816596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CoS2
_chemical_formula_sum 'Cs4 Co2 S4'
_cell_volume 321.51074932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47889100 0.14775100 0.33114000 1
Cs Cs1 1 0.52110900 0.85224900 0.66886000 1
Cs Cs2 1 0.18338900 0.35224900 0.83114000 1
Cs Cs3 1 0.81661100 0.64775100 0.16886000 1
Co Co4 1 0.00000000 0.75000000 0.75000000 1
Co Co5 1 0.00000000 0.25000000 0.25000000 1
S S6 1 0.74959200 0.41101900 0.33857300 1
S S7 1 0.25040800 0.58898100 0.66142700 1
S S8 1 0.07244600 0.91101900 0.16142700 1
S S9 1 0.92755400 0.08898100 0.83857300 1
|
# generated using pymatgen
data_Cs2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25323000
_cell_length_b 7.39302200
_cell_length_c 13.90910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CoS2
_chemical_formula_sum 'Cs8 Co4 S8'
_cell_volume 643.02149854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.83114000 0.35224900 1.0
Cs Cs1 1 0.00000000 0.66886000 0.14775100 1.0
Cs Cs2 1 0.50000000 0.33114000 0.14775100 1.0
Cs Cs3 1 0.00000000 0.16886000 0.35224900 1.0
Cs Cs4 1 0.00000000 0.33114000 0.85224900 1.0
Cs Cs5 1 0.50000000 0.16886000 0.64775100 1.0
Cs Cs6 1 0.00000000 0.83114000 0.64775100 1.0
Cs Cs7 1 0.50000000 0.66886000 0.85224900 1.0
Co Co8 1 0.25000000 0.00000000 0.00000000 1.0
Co Co9 1 0.75000000 0.00000000 0.00000000 1.0
Co Co10 1 0.75000000 0.50000000 0.50000000 1.0
Co Co11 1 0.25000000 0.50000000 0.50000000 1.0
S S12 1 0.50000000 0.83857300 0.08898100 1.0
S S13 1 0.00000000 0.66142700 0.41101900 1.0
S S14 1 0.00000000 0.16142700 0.08898100 1.0
S S15 1 0.50000000 0.33857300 0.41101900 1.0
S S16 1 0.00000000 0.33857300 0.58898100 1.0
S S17 1 0.50000000 0.16142700 0.91101900 1.0
S S18 1 0.50000000 0.66142700 0.58898100 1.0
S S19 1 0.00000000 0.83857300 0.91101900 1.0
|
[
[
4.286102543664607,
3.401879075782566,
2.32282402955445
],
[
0.24561001203050603,
3.1262735291092425,
0.6186890876332732
],
[
2.719231662467519,
5.330961226833305,
-1.6241075626955965
],
[
1.8124808932275946,
1.1971913780585035,
4.565620679883319
],
[
4.359001507245159,
1.2312070106278626e-16,
-1.7304562729598831
],
[
0.17271104844995455,
6.528152604891809,
4.6719693901476065
],
[
3.102564034063189,
1.6347016374857473,
-0.6584972715907312
],
[
1.4291485216319244,
4.893450967406061,
3.600010388778455
],
[
-0.6703798533615671,
6.055214061277817,
-1.6886799376290362
],
[
5.2020924090566805,
0.47293854361399207,
4.630193054816758
]
] |
[
[
5.812002009660212,
0,
-2.3072750306131784
],
[
-1.2802894539650984,
6.528152604891809,
-3.2250359321991007
],
[
0,
0,
8.473824080000002
]
] |
[
55,
55,
55,
55,
27,
27,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.944371
| 0.0321
| 0.03417
| 72
| 72
|
[
"Cs",
"Co",
"S"
] |
mp-756375
|
mp-756375
|
Li4FeCu3O8
|
# generated using pymatgen
data_Li4FeCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90241993
_cell_length_b 5.90241993
_cell_length_c 5.90242056
_cell_angle_alpha 59.70352939
_cell_angle_beta 59.70352939
_cell_angle_gamma 59.70352308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeCu3O8
_chemical_formula_sum 'Li4 Fe1 Cu3 O8'
_cell_volume 144.42449012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.74253300 0.74253300 0.74253300 1
O O9 1 0.74425600 0.24410500 0.24410500 1
O O10 1 0.24410500 0.24410500 0.74425600 1
O O11 1 0.25746700 0.25746700 0.25746700 1
O O12 1 0.24410500 0.74425600 0.24410500 1
O O13 1 0.25574400 0.75589500 0.75589500 1
O O14 1 0.75589500 0.75589500 0.25574400 1
O O15 1 0.75589500 0.25574400 0.75589500 1
|
# generated using pymatgen
data_Li4FeCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87595044
_cell_length_b 5.87595044
_cell_length_c 14.49022725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeCu3O8
_chemical_formula_sum 'Li12 Fe3 Cu9 O24'
_cell_volume 433.27344931
_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 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.66666667 0.83333333 0.83333333 1.0
Li Li2 1 0.16666667 0.33333333 0.83333333 1.0
Li Li3 1 0.16666667 0.83333333 0.83333333 1.0
Li Li4 1 0.33333333 0.66666667 0.16666667 1.0
Li Li5 1 0.33333333 0.16666667 0.16666667 1.0
Li Li6 1 0.83333333 0.66666667 0.16666667 1.0
Li Li7 1 0.83333333 0.16666667 0.16666667 1.0
Li Li8 1 1.00000000 1.00000000 0.50000000 1.0
Li Li9 1 0.00000000 0.50000000 0.50000000 1.0
Li Li10 1 0.50000000 0.00000000 0.50000000 1.0
Li Li11 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe14 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu15 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu16 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu19 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu20 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu21 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu22 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu23 1 0.83333333 0.16666667 0.66666667 1.0
O O24 1 0.00000000 0.00000000 0.74253300 1.0
O O25 1 0.00010067 0.50005033 0.74415533 1.0
O O26 1 0.49994967 0.99989933 0.74415533 1.0
O O27 1 0.33333333 0.66666667 0.92413367 1.0
O O28 1 0.49994967 0.50005033 0.74415533 1.0
O O29 1 0.33323267 0.16661633 0.92251133 1.0
O O30 1 0.83338367 0.66676733 0.92251133 1.0
O O31 1 0.83338367 0.16661633 0.92251133 1.0
O O32 1 0.66666667 0.33333333 0.07586633 1.0
O O33 1 0.66676733 0.83338367 0.07748867 1.0
O O34 1 0.16661633 0.33323267 0.07748867 1.0
O O35 1 0.00000000 0.00000000 0.25746700 1.0
O O36 1 0.16661633 0.83338367 0.07748867 1.0
O O37 1 0.99989933 0.49994967 0.25584467 1.0
O O38 1 0.50005033 0.00010067 0.25584467 1.0
O O39 1 0.50005033 0.49994967 0.25584467 1.0
O O40 1 0.33333333 0.66666667 0.40919967 1.0
O O41 1 0.33343400 0.16671700 0.41082200 1.0
O O42 1 0.83328300 0.66656600 0.41082200 1.0
O O43 1 0.66666667 0.33333333 0.59080033 1.0
O O44 1 0.83328300 0.16671700 0.41082200 1.0
O O45 1 0.66656600 0.83328300 0.58917800 1.0
O O46 1 0.16671700 0.33343400 0.58917800 1.0
O O47 1 0.16671700 0.83328300 0.58917800 1.0
|
[
[
3.402590301583067,
2.4006295901346792,
5.876010862121733
],
[
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],
[
0,
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[
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[
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],
[
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[
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[
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],
[
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],
[
2.51587368526615,
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],
[
1.661178611135869,
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[
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[
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[
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[
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],
[
2.595079182306401,
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]
] |
[
[
5.096306534874197,
0,
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],
[
1.7088740682919374,
4.801259180269359,
2.9248005821217338
],
[
0,
0,
5.90242056
]
] |
[
3,
3,
3,
3,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.517117
| 0
| 0.057054
| 166
| 166
|
[
"Cu",
"Fe",
"Li",
"O"
] |
mp-1227076
|
mp-1227076
|
CaLa3Si8
|
# generated using pymatgen
data_CaLa3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26484300
_cell_length_b 4.26484300
_cell_length_c 14.16153500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa3Si8
_chemical_formula_sum 'Ca1 La3 Si8'
_cell_volume 257.58254308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.00000000 0.75075300 1
La La3 1 0.00000000 0.50000000 0.24924700 1
Si Si4 1 0.00000000 0.00000000 0.91652400 1
Si Si5 1 0.50000000 0.50000000 0.41547400 1
Si Si6 1 0.00000000 0.50000000 0.83526200 1
Si Si7 1 0.50000000 0.00000000 0.33377400 1
Si Si8 1 0.00000000 0.00000000 0.08347600 1
Si Si9 1 0.50000000 0.50000000 0.58452600 1
Si Si10 1 0.50000000 0.00000000 0.16473800 1
Si Si11 1 0.00000000 0.50000000 0.66622600 1
|
# generated using pymatgen
data_CaLa3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26484300
_cell_length_b 4.26484300
_cell_length_c 14.16153500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa3Si8
_chemical_formula_sum 'Ca1 La3 Si8'
_cell_volume 257.58254308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.75075300 1.0
La La3 1 0.00000000 0.50000000 0.24924700 1.0
Si Si4 1 0.00000000 0.00000000 0.91652400 1.0
Si Si5 1 0.50000000 0.50000000 0.41547400 1.0
Si Si6 1 0.00000000 0.50000000 0.83526200 1.0
Si Si7 1 0.50000000 0.00000000 0.33377400 1.0
Si Si8 1 0.00000000 0.00000000 0.08347600 1.0
Si Si9 1 0.50000000 0.50000000 0.58452600 1.0
Si Si10 1 0.50000000 0.00000000 0.16473800 1.0
Si Si11 1 0.00000000 0.50000000 0.66622600 1.0
|
[
[
2.1324215,
2.1324215,
2.6114631644079975e-16
],
[
0,
0,
7.0807675
],
[
2.1324215,
0,
10.631814885855
],
[
-1.3057315822039988e-16,
2.1324215,
3.5297201141450003
],
[
0,
0,
12.979386704340001
],
[
2.1324215,
2.1324215,
5.883749592590001
],
[
-1.3057315822039988e-16,
2.1324215,
11.82859204717
],
[
2.1324215,
0,
4.72675218309
],
[
0,
0,
1.18214829566
],
[
2.1324215,
2.1324215,
8.27778540741
],
[
2.1324215,
0,
2.3329429528300003
],
[
-1.3057315822039988e-16,
2.1324215,
9.434782816910001
]
] |
[
[
4.264843,
0,
2.6114631644079975e-16
],
[
-2.6114631644079975e-16,
4.264843,
2.6114631644079975e-16
],
[
0,
0,
14.161535
]
] |
[
20,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.538172
| 0
| 0.006797
| 115
| 115
|
[
"Ca",
"La",
"Si"
] |
mp-1079993
|
mp-1079993
|
ThAgPO
|
# generated using pymatgen
data_ThAgPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99342900
_cell_length_b 3.99342900
_cell_length_c 8.81065600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAgPO
_chemical_formula_sum 'Th2 Ag2 P2 O2'
_cell_volume 140.50771786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.84610600 1
Th Th1 1 0.50000000 0.00000000 0.15389400 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.00000000 0.50000000 0.29768300 1
P P5 1 0.50000000 0.00000000 0.70231700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ThAgPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99342900
_cell_length_b 3.99342900
_cell_length_c 8.81065600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAgPO
_chemical_formula_sum 'Th2 Ag2 P2 O2'
_cell_volume 140.50771786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.84610600 1.0
Th Th1 1 0.50000000 0.00000000 0.15389400 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.00000000 0.50000000 0.29768300 1.0
P P5 1 0.50000000 0.00000000 0.70231700 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.222635010618054e-16,
1.9967145,
7.454748905536
],
[
1.9967145,
0,
1.3559070944640002
],
[
0,
0,
4.405328
],
[
1.9967144999999997,
1.9967145,
4.405328
],
[
-1.222635010618054e-16,
1.9967145,
2.622782510048
],
[
1.9967145,
0,
6.187873489952
],
[
0,
0,
0
],
[
1.9967144999999997,
1.9967145,
2.445270021236108e-16
]
] |
[
[
3.993429,
0,
2.445270021236108e-16
],
[
-2.445270021236108e-16,
3.993429,
2.445270021236108e-16
],
[
0,
0,
8.810656
]
] |
[
90,
90,
47,
47,
15,
15,
8,
8
] |
[
1,
1,
1
] | -2.048387
| 0
| 0.009645
| 129
| 129
|
[
"Ag",
"O",
"P",
"Th"
] |
mp-28741
|
mp-28741
|
CuSe3Br
|
# generated using pymatgen
data_CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98798100
_cell_length_b 7.58663800
_cell_length_c 14.47831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe3Br
_chemical_formula_sum 'Cu4 Se12 Br4'
_cell_volume 547.88856165
_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
Cu Cu0 1 0.79172800 0.75000000 0.75000000 1
Cu Cu1 1 0.20827200 0.25000000 0.75000000 1
Cu Cu2 1 0.20827200 0.25000000 0.25000000 1
Cu Cu3 1 0.79172800 0.75000000 0.25000000 1
Se Se4 1 0.07366700 0.65500100 0.12635100 1
Se Se5 1 0.92633300 0.15500100 0.62635100 1
Se Se6 1 0.07366700 0.84499900 0.62635100 1
Se Se7 1 0.81730400 0.73455700 0.50000000 1
Se Se8 1 0.18269600 0.23455700 0.00000000 1
Se Se9 1 0.81730400 0.76544300 0.00000000 1
Se Se10 1 0.92633300 0.15500100 0.37364900 1
Se Se11 1 0.18269600 0.26544300 0.50000000 1
Se Se12 1 0.92633300 0.34499900 0.87364900 1
Se Se13 1 0.07366700 0.84499900 0.37364900 1
Se Se14 1 0.07366700 0.65500100 0.87364900 1
Se Se15 1 0.92633300 0.34499900 0.12635100 1
Br Br16 1 0.50000000 0.00000000 0.19150800 1
Br Br17 1 0.50000000 0.50000000 0.30849200 1
Br Br18 1 0.50000000 0.00000000 0.80849200 1
Br Br19 1 0.50000000 0.50000000 0.69150800 1
|
# generated using pymatgen
data_CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98798100
_cell_length_b 7.58663800
_cell_length_c 14.47831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe3Br
_chemical_formula_sum 'Cu4 Se12 Br4'
_cell_volume 547.88856165
_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
Cu Cu0 1 0.79172800 0.75000000 0.75000000 1.0
Cu Cu1 1 0.20827200 0.25000000 0.75000000 1.0
Cu Cu2 1 0.20827200 0.25000000 0.25000000 1.0
Cu Cu3 1 0.79172800 0.75000000 0.25000000 1.0
Se Se4 1 0.07366700 0.65500100 0.12635100 1.0
Se Se5 1 0.92633300 0.15500100 0.62635100 1.0
Se Se6 1 0.07366700 0.84499900 0.62635100 1.0
Se Se7 1 0.81730400 0.73455700 0.50000000 1.0
Se Se8 1 0.18269600 0.23455700 0.00000000 1.0
Se Se9 1 0.81730400 0.76544300 0.00000000 1.0
Se Se10 1 0.92633300 0.15500100 0.37364900 1.0
Se Se11 1 0.18269600 0.26544300 0.50000000 1.0
Se Se12 1 0.92633300 0.34499900 0.87364900 1.0
Se Se13 1 0.07366700 0.84499900 0.37364900 1.0
Se Se14 1 0.07366700 0.65500100 0.87364900 1.0
Se Se15 1 0.92633300 0.34499900 0.12635100 1.0
Br Br16 1 0.50000000 0.00000000 0.19150800 1.0
Br Br17 1 0.50000000 0.50000000 0.30849200 1.0
Br Br18 1 0.50000000 0.00000000 0.80849200 1.0
Br Br19 1 0.50000000 0.50000000 0.69150800 1.0
|
[
[
3.9491242211679998,
5.6899785,
10.858737750000001
],
[
1.038856778832,
1.8966595,
10.858737750000001
],
[
1.038856778832,
1.8966595,
3.61957925
],
[
3.9491242211679998,
5.6899785,
3.6195792500000006
],
[
0.36744959632699975,
4.969255476638001,
1.8293498312670002
],
[
4.6205314036730005,
1.175936476638,
9.068508331267001
],
[
0.36744959632699964,
6.4107015233619995,
9.068508331267001
],
[
4.076696823224,
5.572818049366,
7.239158500000001
],
[
0.9112841767759999,
1.779499049366,
1.6476295325470944e-16
],
[
4.076696823224,
5.807138950634,
6.052103921876651e-16
],
[
4.6205314036730005,
1.175936476638,
5.4098086687330005
],
[
0.9112841767759999,
2.0138199506339998,
7.2391585
],
[
4.6205314036730005,
2.617382523362,
12.648967168733002
],
[
0.36744959632699964,
6.4107015233619995,
5.4098086687330005
],
[
0.36744959632699975,
4.969255476638001,
12.648967168733002
],
[
4.6205314036730005,
2.617382523362,
1.8293498312670005
],
[
2.4939905,
0,
2.7727135320360006
],
[
2.4939904999999998,
3.793319,
4.466444967964001
],
[
2.4939905,
0,
11.705603467964
],
[
2.4939904999999998,
3.793319,
10.011872032036
]
] |
[
[
4.987981,
0,
3.0542574829289074e-16
],
[
-4.645475971494838e-16,
7.586638,
4.645475971494838e-16
],
[
0,
0,
14.478317
]
] |
[
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.535839
| 1.2244
| 0
| 53
| 53
|
[
"Br",
"Cu",
"Se"
] |
mp-504573
|
mp-504573
|
Cr2CuO4
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97285325
_cell_length_b 5.97285289
_cell_length_c 5.97285336
_cell_angle_alpha 89.82496049
_cell_angle_beta 60.10101668
_cell_angle_gamma 119.89900115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr4 Cu2 O8'
_cell_volume 150.90056616
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.50000000 1
Cr Cr1 1 0.50000100 0.50000000 0.49999900 1
Cr Cr2 1 0.00000000 0.00000000 0.49999900 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.74999900 0.12500000 0.12500100 1
Cu Cu5 1 0.25000000 0.87500000 0.87500000 1
O O6 1 0.97546700 0.73702000 0.73844700 1
O O7 1 0.52453300 0.28608700 0.73844700 1
O O8 1 0.97546800 0.73844700 0.28608600 1
O O9 1 0.47546700 0.26155300 0.26298000 1
O O10 1 0.02453300 0.26155400 0.71391300 1
O O11 1 0.47546700 0.71391400 0.26155400 1
O O12 1 0.52453300 0.73844700 0.73702000 1
O O13 1 0.02453200 0.26297900 0.26155400 1
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45118101
_cell_length_b 8.45118101
_cell_length_c 8.45118101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr16 Cu8 O32'
_cell_volume 603.60414142
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.87500000 0.12500000 0.37500000 1.0
Cr Cr1 1 0.62500000 0.62500000 0.62500000 1.0
Cr Cr2 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr3 1 0.12500000 0.37500000 0.87500000 1.0
Cr Cr4 1 0.87500000 0.62500000 0.87500000 1.0
Cr Cr5 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr6 1 0.87500000 0.87500000 0.62500000 1.0
Cr Cr7 1 0.12500000 0.87500000 0.37500000 1.0
Cr Cr8 1 0.37500000 0.12500000 0.87500000 1.0
Cr Cr9 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr10 1 0.37500000 0.37500000 0.62500000 1.0
Cr Cr11 1 0.62500000 0.37500000 0.37500000 1.0
Cr Cr12 1 0.37500000 0.62500000 0.37500000 1.0
Cr Cr13 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr14 1 0.37500000 0.87500000 0.12500000 1.0
Cr Cr15 1 0.62500000 0.87500000 0.87500000 1.0
Cu Cu16 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.00000000 0.00000000 0.00000000 1.0
O O24 1 0.86297133 0.36297133 0.36297133 1.0
O O25 1 0.63702867 0.13702867 0.36297133 1.0
O O26 1 0.86297133 0.13702867 0.13702867 1.0
O O27 1 0.11297133 0.38702867 0.11297133 1.0
O O28 1 0.88702867 0.61297133 0.11297133 1.0
O O29 1 0.11297133 0.61297133 0.88702867 1.0
O O30 1 0.63702867 0.36297133 0.13702867 1.0
O O31 1 0.88702867 0.38702867 0.88702867 1.0
O O32 1 0.86297133 0.86297133 0.86297133 1.0
O O33 1 0.63702867 0.63702867 0.86297133 1.0
O O34 1 0.86297133 0.63702867 0.63702867 1.0
O O35 1 0.11297133 0.88702867 0.61297133 1.0
O O36 1 0.88702867 0.11297133 0.61297133 1.0
O O37 1 0.11297133 0.11297133 0.38702867 1.0
O O38 1 0.63702867 0.86297133 0.63702867 1.0
O O39 1 0.88702867 0.88702867 0.38702867 1.0
O O40 1 0.36297133 0.36297133 0.86297133 1.0
O O41 1 0.13702867 0.13702867 0.86297133 1.0
O O42 1 0.36297133 0.13702867 0.63702867 1.0
O O43 1 0.61297133 0.38702867 0.61297133 1.0
O O44 1 0.38702867 0.61297133 0.61297133 1.0
O O45 1 0.61297133 0.61297133 0.38702867 1.0
O O46 1 0.13702867 0.36297133 0.63702867 1.0
O O47 1 0.38702867 0.38702867 0.38702867 1.0
O O48 1 0.36297133 0.86297133 0.36297133 1.0
O O49 1 0.13702867 0.63702867 0.36297133 1.0
O O50 1 0.36297133 0.63702867 0.13702867 1.0
O O51 1 0.61297133 0.88702867 0.11297133 1.0
O O52 1 0.38702867 0.11297133 0.11297133 1.0
O O53 1 0.61297133 0.11297133 0.88702867 1.0
O O54 1 0.13702867 0.86297133 0.13702867 1.0
O O55 1 0.38702867 0.88702867 0.88702867 1.0
|
[
[
3.4554516700614513,
2.4396384219281915,
-8.761587060313047e-7
],
[
-0.855946560992082,
4.87927196457954,
4.465957228928912
],
[
0,
0,
2.9864326528533596
],
[
2.588949389370141,
9.555178636956219e-18,
1.4977746847682658
],
[
0.0026410961805091635,
1.8297336957229884,
-0.00456499743841754
],
[
1.7303651982066732,
3.04954802741024,
2.981864240033352
],
[
-2.4964401351725436,
3.715827918269361,
1.6218113698991097
],
[
-0.16155297217429063,
3.7158327975462044,
2.972606411054566
],
[
-2.5013577322252742,
3.7227857670486997,
4.323668272723337
],
[
0.007995664363161533,
3.83553121707969,
-0.013820293687907255
],
[
4.234357115709116,
1.156491076807684,
-1.3463630572732896
],
[
1.8945540886626935,
1.1634489255870233,
0.004689835991001449
],
[
1.725008897019459,
1.0437456267766942,
2.9911225318339643
],
[
4.229449874453944,
1.1634489255870233,
1.3554878909429566
]
] |
[
[
5.177898778740282,
0,
-2.9773039904634686
],
[
-3.4448942173576613,
4.879276843856384,
-0.01824713139047509
],
[
0,
0,
5.97285336
]
] |
[
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.937367
| 0
| 0.022423
| 227
| 227
|
[
"Cr",
"Cu",
"O"
] |
mp-8219
|
mp-8219
|
Zr(CuP)2
|
# generated using pymatgen
data_Zr(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82115449
_cell_length_b 3.82115449
_cell_length_c 6.16624200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(CuP)2
_chemical_formula_sum 'Zr1 Cu2 P2'
_cell_volume 77.97230137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.66666700 0.33333300 0.35939300 1
Cu Cu2 1 0.33333300 0.66666700 0.64060700 1
P P3 1 0.66666700 0.33333300 0.74845300 1
P P4 1 0.33333300 0.66666700 0.25154700 1
|
# generated using pymatgen
data_Zr(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82115449
_cell_length_b 3.82115449
_cell_length_c 6.16624200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(CuP)2
_chemical_formula_sum 'Zr1 Cu2 P2'
_cell_volume 77.97230807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.66666667 0.33333333 0.35939300 1.0
Cu Cu2 1 0.33333333 0.66666667 0.64060700 1.0
P P3 1 0.66666667 0.33333333 0.74845300 1.0
P P4 1 0.33333333 0.66666667 0.25154700 1.0
|
[
[
0,
0,
0
],
[
3.766929730594576e-16,
2.206144667451977,
3.9501377888939997
],
[
1.9105770006890272,
1.1030723337259885,
2.2161042111060003
],
[
3.766929730594576e-16,
2.206144667451977,
1.5510996763739995
],
[
1.9105770006890272,
1.1030723337259885,
4.615142323626
]
] |
[
[
3.8211540013780545,
0,
1.0824448314355294e-15
],
[
-1.9105770006890272,
3.3092170011779647,
2.3397823076130183e-16
],
[
0,
0,
6.166242
]
] |
[
40,
29,
29,
15,
15
] |
[
1,
1,
1
] | -0.659114
| 0
| 0
| 164
| 164
|
[
"Zr",
"Cu",
"P"
] |
mp-9570
|
mp-9570
|
Ca(CdP)2
|
# generated using pymatgen
data_Ca(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32124033
_cell_length_b 4.32124033
_cell_length_c 7.07227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CdP)2
_chemical_formula_sum 'Ca1 Cd2 P2'
_cell_volume 114.36855981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.33333300 0.66666700 0.63867400 1
Cd Cd2 1 0.66666700 0.33333300 0.36132600 1
P P3 1 0.66666700 0.33333300 0.76094500 1
P P4 1 0.33333300 0.66666700 0.23905500 1
|
# generated using pymatgen
data_Ca(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32124033
_cell_length_b 4.32124033
_cell_length_c 7.07227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CdP)2
_chemical_formula_sum 'Ca1 Cd2 P2'
_cell_volume 114.36856554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.33333333 0.66666667 0.63867400 1.0
Cd Cd2 1 0.66666667 0.33333333 0.36132600 1.0
P P3 1 0.66666667 0.33333333 0.76094500 1.0
P P4 1 0.33333333 0.66666667 0.23905500 1.0
|
[
[
0,
0,
0
],
[
2.160619998771987,
1.2474346658698774,
2.555397197976001
],
[
-3.4629780542812874e-16,
2.494869331739755,
4.516878802024
],
[
-3.4629780542812874e-16,
2.494869331739755,
1.6906629391800005
],
[
2.160619998771987,
1.2474346658698774,
5.38161306082
]
] |
[
[
4.321239997543974,
0,
1.2241076646078822e-15
],
[
-2.1606199987719883,
3.7423039976096333,
2.6459965692404764e-16
],
[
0,
0,
7.072276
]
] |
[
20,
48,
48,
15,
15
] |
[
1,
1,
1
] | -0.563116
| 0.8209
| 0
| 164
| 164
|
[
"Ca",
"Cd",
"P"
] |
mp-3033
|
mp-3033
|
RbTaO3
|
# generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48784057
_cell_length_b 6.48784057
_cell_length_c 8.27244152
_cell_angle_alpha 86.45282009
_cell_angle_beta 86.45282009
_cell_angle_gamma 82.95116360
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTaO3
_chemical_formula_sum 'Rb4 Ta4 O12'
_cell_volume 344.39221350
_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 0.66375900 0.66375900 0.76182900 1
Rb Rb1 1 0.33624100 0.33624100 0.23817100 1
Rb Rb2 1 0.76464700 0.23535300 0.50000000 1
Rb Rb3 1 0.23535300 0.76464700 0.50000000 1
Ta Ta4 1 0.81066300 0.18933700 0.00000000 1
Ta Ta5 1 0.18933700 0.81066300 0.00000000 1
Ta Ta6 1 0.74040100 0.74040100 0.19518400 1
Ta Ta7 1 0.25959900 0.25959900 0.80481600 1
O O8 1 0.12240000 0.12240000 0.05232100 1
O O9 1 0.87760000 0.87760000 0.94767900 1
O O10 1 0.45388600 0.77389000 0.10203800 1
O O11 1 0.22611000 0.54611400 0.89796200 1
O O12 1 0.54611400 0.22611000 0.89796200 1
O O13 1 0.77389000 0.45388600 0.10203800 1
O O14 1 0.32933400 0.32933400 0.59194000 1
O O15 1 0.67066600 0.67066600 0.40806000 1
O O16 1 0.95183100 0.28609100 0.78965100 1
O O17 1 0.71390900 0.04816900 0.21034900 1
O O18 1 0.04816900 0.71390900 0.21034900 1
O O19 1 0.28609100 0.95183100 0.78965100 1
|
# generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72187399
_cell_length_b 8.59380399
_cell_length_c 8.27244152
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.73675310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTaO3
_chemical_formula_sum 'Rb8 Ta8 O24'
_cell_volume 688.78442605
_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 0.33624100 0.00000000 0.76182900 1.0
Rb Rb1 1 0.66375900 0.00000000 0.23817100 1.0
Rb Rb2 1 0.50000000 0.73535300 0.50000000 1.0
Rb Rb3 1 0.50000000 0.26464700 0.50000000 1.0
Rb Rb4 1 0.83624100 0.50000000 0.76182900 1.0
Rb Rb5 1 0.16375900 0.50000000 0.23817100 1.0
Rb Rb6 1 0.00000000 0.23535300 0.50000000 1.0
Rb Rb7 1 0.00000000 0.76464700 0.50000000 1.0
Ta Ta8 1 0.50000000 0.68933700 0.00000000 1.0
Ta Ta9 1 0.50000000 0.31066300 0.00000000 1.0
Ta Ta10 1 0.25959900 0.00000000 0.19518400 1.0
Ta Ta11 1 0.74040100 0.00000000 0.80481600 1.0
Ta Ta12 1 0.00000000 0.18933700 0.00000000 1.0
Ta Ta13 1 0.00000000 0.81066300 0.00000000 1.0
Ta Ta14 1 0.75959900 0.50000000 0.19518400 1.0
Ta Ta15 1 0.24040100 0.50000000 0.80481600 1.0
O O16 1 0.87760000 0.00000000 0.05232100 1.0
O O17 1 0.12240000 0.00000000 0.94767900 1.0
O O18 1 0.38611200 0.16000200 0.10203800 1.0
O O19 1 0.61388800 0.16000200 0.89796200 1.0
O O20 1 0.61388800 0.83999800 0.89796200 1.0
O O21 1 0.38611200 0.83999800 0.10203800 1.0
O O22 1 0.67066600 0.00000000 0.59194000 1.0
O O23 1 0.32933400 0.00000000 0.40806000 1.0
O O24 1 0.38103900 0.66713000 0.78965100 1.0
O O25 1 0.61896100 0.66713000 0.21034900 1.0
O O26 1 0.61896100 0.33287000 0.21034900 1.0
O O27 1 0.38103900 0.33287000 0.78965100 1.0
O O28 1 0.37760000 0.50000000 0.05232100 1.0
O O29 1 0.62240000 0.50000000 0.94767900 1.0
O O30 1 0.88611200 0.66000200 0.10203800 1.0
O O31 1 0.11388800 0.66000200 0.89796200 1.0
O O32 1 0.11388800 0.33999800 0.89796200 1.0
O O33 1 0.88611200 0.33999800 0.10203800 1.0
O O34 1 0.17066600 0.50000000 0.59194000 1.0
O O35 1 0.82933400 0.50000000 0.40806000 1.0
O O36 1 0.88103900 0.16713000 0.78965100 1.0
O O37 1 0.11896100 0.16713000 0.21034900 1.0
O O38 1 0.11896100 0.83287000 0.21034900 1.0
O O39 1 0.88103900 0.83287000 0.78965100 1.0
|
[
[
2.4371466656091476,
2.1617374218909635,
2.2401936228224035
],
[
4.811067162000061,
4.267393534449768,
6.835058838028008
],
[
5.13328511157117,
1.5131152579676614,
4.5376262304252055
],
[
2.114928716038038,
4.916015698373073,
4.5376262304252055
],
[
5.395696338407018,
1.2172723678806852,
8.673846990425206
],
[
1.8525174892021916,
5.211858588460047,
0.40140547042520613
],
[
1.881629061433523,
1.668995967135098,
6.866202211794145
],
[
5.366584766175685,
4.760134989205635,
2.2090502490562662
],
[
6.361032455109841,
5.6422053272846275,
8.544165988922401
],
[
0.8871813724993669,
0.7869256290561061,
0.5310864719280101
],
[
1.8861935927042408,
3.5110384230910627,
7.738313070175874
],
[
3.537162745501755,
4.975440155802529,
1.3369393906745375
],
[
5.362020234904969,
2.91809253324967,
1.3369393906745375
],
[
3.7110510821074536,
1.4536908005382032,
7.738313070175874
],
[
4.861130574907357,
4.311799541965214,
3.914070489107582
],
[
2.3870832527018515,
2.11733141437552,
5.1611819717428284
],
[
4.660079397372926,
0.30968480903597756,
2.046002079381179
],
[
6.384588927665363,
1.8393165044304765,
7.0292503814692315
],
[
2.5881344302362828,
6.119446147304756,
7.0292503814692315
],
[
0.863624899943845,
4.589814451910257,
2.046002079381179
]
] |
[
[
6.475411099694802,
0,
0.4014054704252061
],
[
0.7728027279144063,
6.429130956340733,
0.4014054704252061
],
[
0,
0,
8.27244152
]
] |
[
37,
37,
37,
37,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.034162
| 3.5455
| 0
| 12
| 12
|
[
"Rb",
"Ta",
"O"
] |
mp-1079209
|
mp-1079209
|
Yb2CuGe6
|
# generated using pymatgen
data_Yb2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21437079
_cell_length_b 11.21437079
_cell_length_c 4.09698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.45833698
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CuGe6
_chemical_formula_sum 'Yb2 Cu1 Ge6'
_cell_volume 180.79361871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00311100 0.99688900 0.00000000 1
Yb Yb1 1 0.66996700 0.33003300 0.00000000 1
Cu Cu2 1 0.22361900 0.77638100 0.50000000 1
Ge Ge3 1 0.28408600 0.71591400 0.00000000 1
Ge Ge4 1 0.39705300 0.60294700 0.00000000 1
Ge Ge5 1 0.55044600 0.44955400 0.50000000 1
Ge Ge6 1 0.11730300 0.88269700 0.50000000 1
Ge Ge7 1 0.89916700 0.10083300 0.50000000 1
Ge Ge8 1 0.78624700 0.21375300 0.50000000 1
|
# generated using pymatgen
data_Yb2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99907400
_cell_length_b 22.06934199
_cell_length_c 4.09698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CuGe6
_chemical_formula_sum 'Yb4 Cu2 Ge12'
_cell_volume 361.58723717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99688900 0.00000000 1.0
Yb Yb1 1 0.50000000 0.83003300 0.00000000 1.0
Yb Yb2 1 0.50000000 0.49688900 0.00000000 1.0
Yb Yb3 1 0.00000000 0.33003300 0.00000000 1.0
Cu Cu4 1 0.00000000 0.77638100 0.50000000 1.0
Cu Cu5 1 0.50000000 0.27638100 0.50000000 1.0
Ge Ge6 1 0.00000000 0.71591400 0.00000000 1.0
Ge Ge7 1 0.00000000 0.60294700 0.00000000 1.0
Ge Ge8 1 0.50000000 0.94955400 0.50000000 1.0
Ge Ge9 1 0.00000000 0.88269700 0.50000000 1.0
Ge Ge10 1 0.50000000 0.60083300 0.50000000 1.0
Ge Ge11 1 0.50000000 0.71375300 0.50000000 1.0
Ge Ge12 1 0.50000000 0.21591400 0.00000000 1.0
Ge Ge13 1 0.50000000 0.10294700 0.00000000 1.0
Ge Ge14 1 0.00000000 0.44955400 0.50000000 1.0
Ge Ge15 1 0.50000000 0.38269700 0.50000000 1.0
Ge Ge16 1 0.00000000 0.10083300 0.50000000 1.0
Ge Ge17 1 0.00000000 0.21375300 0.50000000 1.0
|
[
[
0.012241761920369349,
4.096984,
0.06755754720653782
],
[
2.6363151747035536,
4.096984,
3.3344325624017848
],
[
0.8799391060336321,
2.048492,
4.856043442230342
],
[
1.1178763024459928,
4.096984,
6.169126761721718
],
[
1.5624006093756417,
4.096984,
8.62228440726362
],
[
2.166000926396184,
2.048492,
0.7389502095658792
],
[
0.46158643476208794,
2.048492,
2.547316927022955
],
[
3.5382154743333167,
2.048492,
8.31167133441666
],
[
3.0938761120549887,
2.048492,
5.859534326842841
]
] |
[
[
3.934992581281693,
0,
-0.7130401314185233
],
[
1.568558470240453e-15,
4.096984,
2.50867917087896e-16
],
[
0,
0,
11.21437079
]
] |
[
70,
70,
29,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.311116
| 0
| 0.074291
| 38
| 38
|
[
"Cu",
"Ge",
"Yb"
] |
mp-867143
|
mp-867143
|
SmGa3
|
# generated using pymatgen
data_SmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38233144
_cell_length_b 6.38233144
_cell_length_c 4.59837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3
_chemical_formula_sum 'Sm2 Ga6'
_cell_volume 162.21612887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Sm Sm1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14536500 0.29072900 0.25000000 1
Ga Ga3 1 0.70927100 0.85463500 0.25000000 1
Ga Ga4 1 0.14536500 0.85463500 0.25000000 1
Ga Ga5 1 0.85463500 0.70927100 0.75000000 1
Ga Ga6 1 0.29072900 0.14536500 0.75000000 1
Ga Ga7 1 0.85463500 0.14536500 0.75000000 1
|
# generated using pymatgen
data_SmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38233144
_cell_length_b 6.38233144
_cell_length_c 4.59837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3
_chemical_formula_sum 'Sm2 Ga6'
_cell_volume 162.21611940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.14536450 0.29072900 0.25000000 1.0
Ga Ga3 1 0.70927100 0.85463550 0.25000000 1.0
Ga Ga4 1 0.14536450 0.85463550 0.25000000 1.0
Ga Ga5 1 0.85463550 0.70927100 0.75000000 1.0
Ga Ga6 1 0.29072900 0.14536450 0.75000000 1.0
Ga Ga7 1 0.85463550 0.14536450 0.75000000 1.0
|
[
[
1.149594500000001,
3.6848409906719177,
-3.7365623889886987e-7
],
[
3.448783500000001,
1.8424204953359595,
3.1911655331718807
],
[
3.448783500000002,
4.723791120094341,
-1.7995211666775897
],
[
3.4487835000000007,
1.6069352045655838,
-0.000003354114776898718
],
[
3.448783500000002,
4.723791120094341,
1.7995138263270505
],
[
1.1495945000000003,
0.8034703659135353,
4.990686326193231
],
[
1.1495945000000016,
3.920326281442292,
3.1911685136304184
],
[
1.1495944999999999,
0.8034703659135353,
1.3916513331885907
]
] |
[
[
4.598378,
0,
2.815694449484804e-16
],
[
2.116150031611421e-15,
5.527261486007876,
-3.1911662804843584
],
[
0,
0,
6.38233144
]
] |
[
62,
62,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.563991
| 0
| 0
| 194
| 194
|
[
"Sm",
"Ga"
] |
mp-1183569
|
mp-1183569
|
CaHoPd2
|
# generated using pymatgen
data_CaHoPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96418235
_cell_length_b 4.96418235
_cell_length_c 4.96418235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoPd2
_chemical_formula_sum 'Ca1 Ho1 Pd2'
_cell_volume 86.50240447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaHoPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02041401
_cell_length_b 7.02041401
_cell_length_c 7.02041401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHoPd2
_chemical_formula_sum 'Ca4 Ho4 Pd8'
_cell_volume 346.00961867
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8660720160788893,
2.0266189579383824,
4.964182350000001
],
[
0,
0,
0
],
[
1.4330360080394444,
1.0133094789691908,
2.482091175
],
[
4.2991080241183335,
3.039928436907573,
7.4462735250000005
]
] |
[
[
4.2991080241183335,
0,
2.4820911750000003
],
[
1.4330360080394444,
4.053237915876763,
2.482091175
],
[
0,
0,
4.96418235
]
] |
[
20,
67,
46,
46
] |
[
1,
1,
1
] | -0.793353
| 0
| 0.030588
| 225
| 225
|
[
"Ca",
"Ho",
"Pd"
] |
mp-1520996
|
mp-1520996
|
BaCaEuWO6
|
# generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214857
_cell_length_b 5.95746799
_cell_length_c 8.39142769
_cell_angle_alpha 90.74287598
_cell_angle_beta 90.45216021
_cell_angle_gamma 90.28727367
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuWO6
_chemical_formula_sum 'Ba2 Ca2 Eu2 W2 O12'
_cell_volume 296.51992344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50376012 0.52535590 0.25081398 1
Ba Ba1 1 0.49623988 0.47464410 0.74918602 1
Ca Ca2 1 -0.00000000 0.50000000 0.00000000 1
Ca Ca3 1 0.50000000 0.00000000 0.50000000 1
Eu Eu4 1 0.99402646 0.04011573 0.25251675 1
Eu Eu5 1 0.00597354 0.95988427 0.74748325 1
W W6 1 0.50000000 0.00000000 0.00000000 1
W W7 1 -0.00000000 0.50000000 0.50000000 1
O O8 1 0.23942306 0.19385156 0.95482688 1
O O9 1 0.26001727 0.69992737 0.52863168 1
O O10 1 0.76057694 0.80614844 0.04517312 1
O O11 1 0.73998273 0.30007263 0.47136832 1
O O12 1 0.30256358 0.74062222 0.96165078 1
O O13 1 0.18740068 0.23256044 0.54112157 1
O O14 1 0.69743642 0.25937778 0.03834922 1
O O15 1 0.81259932 0.76743956 0.45887843 1
O O16 1 0.41436220 0.99803711 0.22678910 1
O O17 1 0.05837620 0.46517738 0.27100298 1
O O18 1 0.58563780 0.00196289 0.77321090 1
O O19 1 0.94162380 0.53482262 0.72899702 1
|
# generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214857
_cell_length_b 5.95746799
_cell_length_c 8.39142769
_cell_angle_alpha 90.74287598
_cell_angle_beta 90.45216021
_cell_angle_gamma 90.28727367
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuWO6
_chemical_formula_sum 'Ba2 Ca2 Eu2 W2 O12'
_cell_volume 296.51992341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50376012 0.52535590 0.25081398 1.0
Ba Ba1 1 0.49623988 0.47464410 0.74918602 1.0
Ca Ca2 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.99402646 0.04011573 0.25251675 1.0
Eu Eu5 1 0.00597354 0.95988427 0.74748325 1.0
W W6 1 0.50000000 0.00000000 0.00000000 1.0
W W7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.23942306 0.19385156 0.95482688 1.0
O O9 1 0.26001727 0.69992737 0.52863168 1.0
O O10 1 0.76057694 0.80614844 0.04517312 1.0
O O11 1 0.73998273 0.30007263 0.47136832 1.0
O O12 1 0.30256358 0.74062222 0.96165078 1.0
O O13 1 0.18740068 0.23256044 0.54112157 1.0
O O14 1 0.69743642 0.25937778 0.03834922 1.0
O O15 1 0.81259932 0.76743956 0.45887843 1.0
O O16 1 0.41436220 0.99803711 0.22678910 1.0
O O17 1 0.05837620 0.46517738 0.27100298 1.0
O O18 1 0.58563780 0.00196289 0.77321090 1.0
O O19 1 0.94162380 0.53482262 0.72899702 1.0
|
[
[
3.0027541385819303,
2.827402345595257,
6.273661827270548
],
[
2.9596900602426253,
3.129486922796064,
2.0873398490222863
],
[
5.947204023291781,
2.9784446341956605,
8.399621762381138
],
[
2.9659819238795033,
0,
4.21912092423472
],
[
5.925786633967761,
5.717924306860637,
6.244844527798033
],
[
0.03665756485679309,
0.23896496153068386,
2.1161571484948007
],
[
2.9659819238795033,
0,
0.02340707923472024
],
[
5.947204023291781,
2.9784446341956605,
4.203907917381137
],
[
1.4448206237019796,
4.802136990966405,
0.32800831477826814
],
[
1.5515593645405552,
1.7874994293849593,
3.944448000712665
],
[
4.517623575122575,
1.1547522774249157,
8.032993361514567
],
[
4.410884834284,
4.169389839006361,
4.416553675580169
],
[
1.8027021440015425,
1.545084714141165,
0.31593458159311677
],
[
1.135045886015844,
4.571552479102958,
3.800141005226988
],
[
4.159742054823012,
4.411804554250156,
8.045067094699718
],
[
4.827398312808711,
1.385336789288363,
4.560860671065846
],
[
2.4580414198541907,
0.01169271837603294,
6.507589760202804
],
[
0.3625870891849457,
3.185879125570929,
6.078748820980384
],
[
3.504402778970365,
5.945196550015288,
1.8534119160900306
],
[
5.5998571096396095,
2.7710101428203915,
2.2822528553124504
]
] |
[
[
5.931963847759007,
0,
0.04681415846944048
],
[
0.030480351065548424,
5.956889268391321,
-0.07724017217660643
],
[
0,
0,
8.39142769
]
] |
[
56,
56,
20,
20,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.005086
| 0.1995
| 0
| 2
| 2
|
[
"Ba",
"Ca",
"Eu",
"O",
"W"
] |
mp-1220475
|
mp-1220475
|
Nb7S8
|
# generated using pymatgen
data_Nb7S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73775389
_cell_length_b 6.73775389
_cell_length_c 6.46268900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb7S8
_chemical_formula_sum 'Nb7 S8'
_cell_volume 254.08216444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14630500 0.29261000 0.50018300 1
Nb Nb1 1 0.14630500 0.85369500 0.50018300 1
Nb Nb2 1 0.70739000 0.85369500 0.50018300 1
Nb Nb3 1 0.18723800 0.37447600 0.00268500 1
Nb Nb4 1 0.18723800 0.81276200 0.00268500 1
Nb Nb5 1 0.62552400 0.81276200 0.00268500 1
Nb Nb6 1 0.66666700 0.33333300 0.50473700 1
S S7 1 0.00000000 0.00000000 0.21883100 1
S S8 1 0.33333300 0.66666700 0.71993100 1
S S9 1 0.50550200 0.49449800 0.25264300 1
S S10 1 0.98899600 0.49449800 0.25264300 1
S S11 1 0.50550200 0.01100400 0.25264300 1
S S12 1 0.83024700 0.16975300 0.76322700 1
S S13 1 0.33950500 0.16975300 0.76322700 1
S S14 1 0.83024700 0.66049500 0.76322700 1
|
# generated using pymatgen
data_Nb7S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73775389
_cell_length_b 6.73775389
_cell_length_c 6.46268900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb7S8
_chemical_formula_sum 'Nb7 S8'
_cell_volume 254.08216174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14630500 0.29261000 0.50018300 1.0
Nb Nb1 1 0.14630500 0.85369500 0.50018300 1.0
Nb Nb2 1 0.70739000 0.85369500 0.50018300 1.0
Nb Nb3 1 0.18723800 0.37447600 0.00268500 1.0
Nb Nb4 1 0.18723800 0.81276200 0.00268500 1.0
Nb Nb5 1 0.62552400 0.81276200 0.00268500 1.0
Nb Nb6 1 0.66666667 0.33333333 0.50473700 1.0
S S7 1 0.00000000 0.00000000 0.21883100 1.0
S S8 1 0.33333333 0.66666667 0.71993100 1.0
S S9 1 0.50550200 0.49449800 0.25264300 1.0
S S10 1 0.98899600 0.49449800 0.25264300 1.0
S S11 1 0.50550200 0.01100400 0.25264300 1.0
S S12 1 0.83024700 0.16975300 0.76322700 1.0
S S13 1 0.33950600 0.16975300 0.76322700 1.0
S S14 1 0.83024700 0.66049400 0.76322700 1.0
|
[
[
3.2301618279130015,
4.981366751915089,
-1.8902264154512867
],
[
3.2301618279130015,
4.981366751915088,
1.8902262259193632
],
[
3.230161827913,
1.7073986907242917,
-3.248170320874755e-8
],
[
6.445336680035002,
4.742519991355239,
-1.4765316909383899
],
[
6.445336680035002,
4.742519991355239,
1.4765315104941499
],
[
6.445336680035001,
2.185092211843989,
-4.156938752100866e-8
],
[
3.200730742207001,
1.945022032425745,
3.368876907997729
],
[
5.0484523034410005,
0,
3.0912854770285516e-16
],
[
1.8099988455410017,
3.8900440648514896,
-7.400454247070983e-8
],
[
4.829935862973001,
2.885428514971398,
4.997708679753183
],
[
4.8299358629730005,
0.06420906733443812,
3.368876943778481
],
[
4.829935862973001,
2.885428514971398,
1.7400451004615236
],
[
1.5301902625969999,
0.990519975211102,
1.7156308852900153
],
[
1.5301902625970016,
3.8540319819211275,
3.368880240557499
],
[
1.5301902625970005,
0.990519975211102,
5.022129704776396
]
] |
[
[
6.462689,
0,
3.9572556988674046e-16
],
[
2.2339951416205456e-15,
5.835066097277235,
-3.3688770560068138
],
[
0,
0,
6.73775389
]
] |
[
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.228028
| 0
| 0.069394
| 156
| 156
|
[
"Nb",
"S"
] |
mp-1212048
|
mp-1212048
|
HoMn6(Sn2Ge)2
|
# generated using pymatgen
data_HoMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34758572
_cell_length_b 5.34758572
_cell_length_c 8.66926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999652
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMn6(Sn2Ge)2
_chemical_formula_sum 'Ho1 Mn6 Sn4 Ge2'
_cell_volume 214.69826519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.76715900 1
Mn Mn2 1 0.50000000 0.50000000 0.23284100 1
Mn Mn3 1 0.00000000 0.50000000 0.76715900 1
Mn Mn4 1 0.00000000 0.50000000 0.23284100 1
Mn Mn5 1 0.50000000 0.00000000 0.76715900 1
Mn Mn6 1 0.50000000 0.00000000 0.23284100 1
Sn Sn7 1 0.66666700 0.33333300 0.50000000 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.66616000 1
Sn Sn10 1 0.00000000 0.00000000 0.33384000 1
Ge Ge11 1 0.66666700 0.33333300 0.00000000 1
Ge Ge12 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_HoMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34758572
_cell_length_b 5.34758572
_cell_length_c 8.66926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMn6(Sn2Ge)2
_chemical_formula_sum 'Ho1 Mn6 Sn4 Ge2'
_cell_volume 214.69825777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.76715900 1.0
Mn Mn2 1 0.50000000 0.50000000 0.23284100 1.0
Mn Mn3 1 0.00000000 0.50000000 0.76715900 1.0
Mn Mn4 1 0.00000000 0.50000000 0.23284100 1.0
Mn Mn5 1 0.50000000 0.00000000 0.76715900 1.0
Mn Mn6 1 0.50000000 0.00000000 0.23284100 1.0
Sn Sn7 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.66616000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.33384000 1.0
Ge Ge11 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge12 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.7763568394002505e-15,
4.631145001235204,
2.018560797547001
],
[
-1.7763568394002505e-15,
4.631145001235204,
6.650706202453
],
[
4.010689500962981,
2.315572500617602,
2.0185607975470004
],
[
4.010689500962981,
2.315572500617602,
6.6507062024530015
],
[
1.3368965003209932,
2.315572500617602,
2.0185607975469995
],
[
1.3368965003209932,
2.315572500617602,
6.650706202453001
],
[
-8.632430695953248e-16,
3.087430000823469,
4.334633500000001
],
[
2.673793000641987,
1.5437150004117348,
4.334633500000001
],
[
0,
0,
2.8941480952800003
],
[
0,
0,
5.775118904719999
],
[
-8.632430695953248e-16,
3.087430000823469,
8.669267
],
[
2.673793000641987,
1.5437150004117348,
1.1190469455458078e-15
]
] |
[
[
5.347586001283976,
0,
1.5148478249396093e-15
],
[
-2.67379300064199,
4.631145001235204,
3.274451867582047e-16
],
[
0,
0,
8.669267
]
] |
[
67,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.226289
| 0
| 0
| 191
| 191
|
[
"Ge",
"Ho",
"Mn",
"Sn"
] |
mp-1221528
|
mp-1221528
|
Mn2SbAs
|
# generated using pymatgen
data_Mn2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84665616
_cell_length_b 3.84665616
_cell_length_c 5.66690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SbAs
_chemical_formula_sum 'Mn2 Sb1 As1'
_cell_volume 72.61784625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.22985300 1
Mn Mn1 1 0.00000000 0.00000000 0.77014700 1
Sb Sb2 1 0.33333300 0.66666700 0.50000000 1
As As3 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Mn2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84665616
_cell_length_b 3.84665616
_cell_length_c 5.66690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SbAs
_chemical_formula_sum 'Mn2 Sb1 As1'
_cell_volume 72.61784828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.22985300 1.0
Mn Mn1 1 0.00000000 0.00000000 0.77014700 1.0
Sb Sb2 1 0.33333333 0.66666667 0.50000000 1.0
As As3 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
4.364350655181999
],
[
0,
0,
1.3025553448179992
],
[
1.9233280000544921,
1.1104340001134858,
2.833453
],
[
-2.9038460525447105e-16,
2.220868000226972,
5.202494917002892e-16
]
] |
[
[
3.8466560001089842,
0,
1.089668959724422e-15
],
[
-1.9233280000544932,
3.3313020003404574,
2.355397576882225e-16
],
[
0,
0,
5.666906
]
] |
[
25,
25,
51,
33
] |
[
1,
1,
1
] | -0.147523
| 0
| 0.050938
| 187
| 187
|
[
"As",
"Mn",
"Sb"
] |
mp-12326
|
mp-12326
|
CaZn(GeO3)2
|
# generated using pymatgen
data_CaZn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88258194
_cell_length_b 6.88258194
_cell_length_c 5.51303472
_cell_angle_alpha 78.43994261
_cell_angle_beta 78.43994261
_cell_angle_gamma 82.89265486
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn(GeO3)2
_chemical_formula_sum 'Ca2 Zn2 Ge4 O12'
_cell_volume 249.71279796
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69687300 0.30312700 0.75000000 1
Ca Ca1 1 0.30312700 0.69687300 0.25000000 1
Zn Zn2 1 0.09341100 0.90658900 0.75000000 1
Zn Zn3 1 0.90658900 0.09341100 0.25000000 1
Ge Ge4 1 0.18618100 0.38241900 0.77445500 1
Ge Ge5 1 0.61758100 0.81381900 0.72554500 1
Ge Ge6 1 0.81381900 0.61758100 0.22554500 1
Ge Ge7 1 0.38241900 0.18618100 0.27445500 1
O O8 1 0.38839400 0.32862300 0.51633900 1
O O9 1 0.67137700 0.61160600 0.98366100 1
O O10 1 0.61160600 0.67137700 0.48366100 1
O O11 1 0.32862300 0.38839400 0.01633900 1
O O12 1 0.62431900 0.10318400 0.15481800 1
O O13 1 0.89681600 0.37568100 0.34518200 1
O O14 1 0.37568100 0.89681600 0.84518200 1
O O15 1 0.10318400 0.62431900 0.65481800 1
O O16 1 0.01579800 0.20113700 0.86576100 1
O O17 1 0.79886300 0.98420200 0.63423900 1
O O18 1 0.98420200 0.79886300 0.13423900 1
O O19 1 0.20113700 0.01579800 0.36576100 1
|
# generated using pymatgen
data_CaZn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31803800
_cell_length_b 9.11141200
_cell_length_c 5.51303472
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50630454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn(GeO3)2
_chemical_formula_sum 'Ca4 Zn4 Ge8 O24'
_cell_volume 499.42559548
_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 0.30312700 0.25000000 1.0
Ca Ca1 1 0.00000000 0.69687300 0.75000000 1.0
Ca Ca2 1 0.50000000 0.80312700 0.25000000 1.0
Ca Ca3 1 0.50000000 0.19687300 0.75000000 1.0
Zn Zn4 1 0.00000000 0.90658900 0.25000000 1.0
Zn Zn5 1 0.00000000 0.09341100 0.75000000 1.0
Zn Zn6 1 0.50000000 0.40658900 0.25000000 1.0
Zn Zn7 1 0.50000000 0.59341100 0.75000000 1.0
Ge Ge8 1 0.78430000 0.59811900 0.22554500 1.0
Ge Ge9 1 0.21570000 0.59811900 0.27445500 1.0
Ge Ge10 1 0.21570000 0.40188100 0.77445500 1.0
Ge Ge11 1 0.78430000 0.40188100 0.72554500 1.0
Ge Ge12 1 0.28430000 0.09811900 0.22554500 1.0
Ge Ge13 1 0.71570000 0.09811900 0.27445500 1.0
Ge Ge14 1 0.71570000 0.90188100 0.77445500 1.0
Ge Ge15 1 0.28430000 0.90188100 0.72554500 1.0
O O16 1 0.85850850 0.47011450 0.48366100 1.0
O O17 1 0.14149150 0.47011450 0.01633900 1.0
O O18 1 0.14149150 0.52988550 0.51633900 1.0
O O19 1 0.85850850 0.52988550 0.98366100 1.0
O O20 1 0.86375150 0.23943250 0.84518200 1.0
O O21 1 0.13624850 0.23943250 0.65481800 1.0
O O22 1 0.13624850 0.76056750 0.15481800 1.0
O O23 1 0.86375150 0.76056750 0.34518200 1.0
O O24 1 0.60846750 0.59266950 0.13423900 1.0
O O25 1 0.39153250 0.59266950 0.36576100 1.0
O O26 1 0.39153250 0.40733050 0.86576100 1.0
O O27 1 0.60846750 0.40733050 0.63423900 1.0
O O28 1 0.35850850 0.97011450 0.48366100 1.0
O O29 1 0.64149150 0.97011450 0.01633900 1.0
O O30 1 0.64149150 0.02988550 0.51633900 1.0
O O31 1 0.35850850 0.02988550 0.98366100 1.0
O O32 1 0.36375150 0.73943250 0.84518200 1.0
O O33 1 0.63624850 0.73943250 0.65481800 1.0
O O34 1 0.63624850 0.26056750 0.15481800 1.0
O O35 1 0.36375150 0.26056750 0.34518200 1.0
O O36 1 0.10846750 0.09266950 0.13423900 1.0
O O37 1 0.89153250 0.09266950 0.36576100 1.0
O O38 1 0.89153250 0.90733050 0.86576100 1.0
O O39 1 0.10846750 0.90733050 0.63423900 1.0
|
[
[
2.209968685582237,
4.681149157192274,
2.955930660475539
],
[
4.424842614154115,
2.0362142034089747,
5.883008611806059
],
[
1.46553346842109,
0.6274756288771226,
6.595415471347196
],
[
5.169277831315262,
6.089887731724125,
2.243523800934404
],
[
1.9800670436778955,
4.148515981603479,
6.376269777950771
],
[
1.7120616714956418,
1.2506454278401014,
3.093790413280959
],
[
4.654744256058456,
2.5688473789977677,
2.462669494330827
],
[
4.92274962824071,
5.466717932761147,
5.745148859000638
],
[
3.4405673235565,
4.509883260950384,
5.315496001736622
],
[
0.5673760005074197,
2.6089836250773613,
2.6105715819300235
],
[
3.1942439761798522,
2.207480099650863,
3.5234432705449756
],
[
6.067435299228931,
4.1083797355238865,
6.228367690351576
],
[
5.671319170850425,
6.024238939600969,
4.283103380859374
],
[
4.3069700721457345,
4.193777575927211,
1.9652582103267247
],
[
0.9634921288859272,
0.6931244210002788,
4.555835891422224
],
[
2.3278412275906164,
2.523585784674037,
6.873681061954875
],
[
1.7105355498978048,
5.3662530463399944,
7.602446112551546
],
[
1.9950382528402186,
0.10612090637077763,
1.8018821105468315
],
[
4.924275749838547,
1.3511103142612533,
1.236493159730052
],
[
4.639773046896134,
6.61124245423047,
7.037057161734768
]
] |
[
[
5.401203852770102,
0,
1.1047844879191968
],
[
1.2336074469662497,
6.717363360601248,
0.8515728443624014
],
[
0,
0,
6.88258194
]
] |
[
20,
20,
30,
30,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.365033
| 2.4903
| 0.016984
| 15
| 15
|
[
"Ca",
"Ge",
"O",
"Zn"
] |
mp-1186862
|
mp-1186862
|
Tb5Mg
|
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62834882
_cell_length_b 6.62834882
_cell_length_c 6.62834823
_cell_angle_alpha 55.39132750
_cell_angle_beta 55.39132750
_cell_angle_gamma 55.39132625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb5 Mg1'
_cell_volume 183.87631447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65954900 0.34045100 0.00000000 1
Tb Tb1 1 0.00000000 0.65954900 0.34045100 1
Tb Tb2 1 0.34045100 0.00000000 0.65954900 1
Tb Tb3 1 0.83196200 0.83196200 0.83196200 1
Tb Tb4 1 0.16803800 0.16803800 0.16803800 1
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16138192
_cell_length_b 6.16138192
_cell_length_c 16.77877136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb15 Mg3'
_cell_volume 551.62894730
_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
Tb Tb0 1 0.65954900 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.65954900 0.00000000 1.0
Tb Tb2 1 0.34045100 0.34045100 0.00000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.16529533 1.0
Tb Tb4 1 0.00000000 0.00000000 0.16803800 1.0
Tb Tb5 1 0.32621567 0.33333333 0.33333333 1.0
Tb Tb6 1 0.66666667 0.99288233 0.33333333 1.0
Tb Tb7 1 0.00711767 0.67378433 0.33333333 1.0
Tb Tb8 1 0.33333333 0.66666667 0.49862867 1.0
Tb Tb9 1 0.66666667 0.33333333 0.50137133 1.0
Tb Tb10 1 0.99288233 0.66666667 0.66666667 1.0
Tb Tb11 1 0.33333333 0.32621567 0.66666667 1.0
Tb Tb12 1 0.67378433 0.00711767 0.66666667 1.0
Tb Tb13 1 0.00000000 0.00000000 0.83196200 1.0
Tb Tb14 1 0.33333333 0.66666667 0.83470467 1.0
Mg Mg15 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg16 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg17 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
3.160682586322039,
3.3537891054598834,
2.8636560101240014
],
[
5.574290927468941,
5.084973376443423,
4.752377467945276
],
[
0.6727803061493003,
1.7311842709835397,
0.9749345523027264
],
[
6.182816711926377,
4.2305046202126215,
8.10634910260779
],
[
1.2487927989964502,
0.8544687562307998,
4.249311147640214
],
[
3.7158047554614146,
2.5424866882217114,
6.177830125124002
]
] |
[
[
5.455465201905378,
0,
2.8636560101240014
],
[
1.976144309017451,
5.084973376443423,
2.8636560101240014
],
[
0,
0,
6.62834823
]
] |
[
65,
65,
65,
65,
65,
12
] |
[
1,
1,
1
] | 0.015051
| 0
| 0.04349
| 155
| 155
|
[
"Mg",
"Tb"
] |
mp-1113004
|
mp-1113004
|
Cs2LiScCl6
|
# generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36232934
_cell_length_b 7.36232934
_cell_length_c 7.36232934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiScCl6
_chemical_formula_sum 'Cs2 Li1 Sc1 Cl6'
_cell_volume 282.18292081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75814000 0.24186000 0.24186000 1
Cl Cl5 1 0.24186000 0.24186000 0.75814000 1
Cl Cl6 1 0.24186000 0.75814000 0.75814000 1
Cl Cl7 1 0.24186000 0.75814000 0.24186000 1
Cl Cl8 1 0.75814000 0.24186000 0.75814000 1
Cl Cl9 1 0.75814000 0.75814000 0.24186000 1
|
# generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41190600
_cell_length_b 10.41190600
_cell_length_c 10.41190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiScCl6
_chemical_formula_sum 'Cs8 Li4 Sc4 Cl24'
_cell_volume 1128.73168432
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24186000 0.00000000 1.0
Cl Cl17 1 0.74186000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75814000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74186000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25814000 1.0
Cl Cl21 1 0.75814000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74186000 0.50000000 1.0
Cl Cl23 1 0.74186000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25814000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24186000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75814000 1.0
Cl Cl27 1 0.75814000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24186000 0.50000000 1.0
Cl Cl29 1 0.24186000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75814000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24186000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75814000 1.0
Cl Cl33 1 0.25814000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74186000 0.00000000 1.0
Cl Cl35 1 0.24186000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25814000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74186000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25814000 1.0
Cl Cl39 1 0.25814000 0.50000000 0.00000000 1.0
|
[
[
2.125321413155838,
1.502829183443473,
3.6811646700000016
],
[
6.375964239467519,
4.508487550330412,
11.04349401
],
[
4.25064282631168,
3.005658366886942,
7.36232934
],
[
0,
0,
0
],
[
3.1533818871275834,
4.557419668543332,
5.461817644172401
],
[
2.056120947943486,
1.4538970652305514,
7.3623293400000005
],
[
5.347903765495777,
1.453897065230552,
9.262841035827599
],
[
3.1533818871275816,
4.557419668543331,
9.2628410358276
],
[
5.347903765495777,
1.4538970652305527,
5.4618176441724
],
[
6.445164704679875,
4.557419668543333,
7.3623293400000005
]
] |
[
[
6.37596423946752,
0,
3.6811646699999994
],
[
2.1253214131558402,
6.0113167337738815,
3.6811646700000007
],
[
0,
0,
7.36232934
]
] |
[
55,
55,
3,
21,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.418505
| 3.7721
| 0.011216
| 225
| 225
|
[
"Cl",
"Cs",
"Li",
"Sc"
] |
mp-24424
|
mp-24424
|
BaHBr
|
# generated using pymatgen
data_BaHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58602800
_cell_length_b 4.58602800
_cell_length_c 7.46373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHBr
_chemical_formula_sum 'Ba2 H2 Br2'
_cell_volume 156.97464117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80672600 1
Ba Ba1 1 0.00000000 0.50000000 0.19327400 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.00000000 0.50000000 0.65915800 1
Br Br5 1 0.50000000 0.00000000 0.34084200 1
|
# generated using pymatgen
data_BaHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58602800
_cell_length_b 4.58602800
_cell_length_c 7.46373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHBr
_chemical_formula_sum 'Ba2 H2 Br2'
_cell_volume 156.97464117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80672600 1.0
Ba Ba1 1 0.00000000 0.50000000 0.19327400 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
Br Br4 1 0.00000000 0.50000000 0.65915800 1.0
Br Br5 1 0.50000000 0.00000000 0.34084200 1.0
|
[
[
2.293014,
0,
6.021187468158001
],
[
-1.4040661277500344e-16,
2.293014,
1.4425455318420002
],
[
2.293014,
2.293014,
2.8081322555000687e-16
],
[
0,
0,
0
],
[
-1.4040661277500344e-16,
2.293014,
4.919779316814001
],
[
2.293014,
0,
2.543953683186
]
] |
[
[
4.586028,
0,
2.8081322555000687e-16
],
[
-2.8081322555000687e-16,
4.586028,
2.8081322555000687e-16
],
[
0,
0,
7.463733
]
] |
[
56,
56,
1,
1,
35,
35
] |
[
1,
1,
1
] | -1.663149
| 3.456
| 0
| 129
| 129
|
[
"Ba",
"Br",
"H"
] |
mp-862546
|
mp-862546
|
Sc2AlRu
|
# generated using pymatgen
data_Sc2AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66362237
_cell_length_b 4.66362237
_cell_length_c 4.66362237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlRu
_chemical_formula_sum 'Sc2 Al1 Ru1'
_cell_volume 71.72245250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59535801
_cell_length_b 6.59535801
_cell_length_c 6.59535801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlRu
_chemical_formula_sum 'Sc8 Al4 Ru4'
_cell_volume 286.88981070
_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
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 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
|
[
[
4.038815446077391,
2.855873789882294,
6.995433554999999
],
[
1.3462718153591302,
0.9519579299607642,
2.331811185
],
[
2.6925436307182604,
1.903915859921529,
4.663622369999999
],
[
0,
0,
0
]
] |
[
[
4.0388154460773915,
0,
2.331811185
],
[
1.3462718153591295,
3.8078317198430587,
2.3318111849999994
],
[
0,
0,
4.66362237
]
] |
[
21,
21,
13,
44
] |
[
1,
1,
1
] | -0.529614
| 0
| 0.018248
| 225
| 225
|
[
"Sc",
"Al",
"Ru"
] |
mp-1102046
|
mp-1102046
|
MnInCu4
|
# generated using pymatgen
data_MnInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96886300
_cell_length_b 4.97526354
_cell_length_c 7.89676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95744628
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCu4
_chemical_formula_sum 'Mn2 In2 Cu8'
_cell_volume 169.13704919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66595900 0.33191800 0.56415800 1
Mn Mn1 1 0.33404100 0.66808200 0.06415800 1
In In2 1 0.66681600 0.33363200 0.93745500 1
In In3 1 0.33318400 0.66636800 0.43745500 1
Cu Cu4 1 0.16973600 0.33947300 0.75033700 1
Cu Cu5 1 0.66034100 0.83002900 0.75062100 1
Cu Cu6 1 0.16968800 0.83002900 0.75062100 1
Cu Cu7 1 0.83026400 0.66052700 0.25033700 1
Cu Cu8 1 0.33965900 0.16997100 0.25062100 1
Cu Cu9 1 0.83031200 0.16997200 0.25062100 1
Cu Cu10 1 0.99988600 0.99977100 0.50070700 1
Cu Cu11 1 0.00011400 0.00022900 0.00070700 1
|
# generated using pymatgen
data_MnInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97206327
_cell_length_b 4.97206327
_cell_length_c 7.89676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCu4
_chemical_formula_sum 'Mn2 In2 Cu8'
_cell_volume 169.06467097
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.56415800 1.0
Mn Mn1 1 0.33333333 0.66666667 0.06415800 1.0
In In2 1 0.66666667 0.33333333 0.93745500 1.0
In In3 1 0.33333333 0.66666667 0.43745500 1.0
Cu Cu4 1 0.16973650 0.33947300 0.75033700 1.0
Cu Cu5 1 0.66052700 0.83026350 0.75033700 1.0
Cu Cu6 1 0.16973650 0.83026350 0.75033700 1.0
Cu Cu7 1 0.83026350 0.66052700 0.25033700 1.0
Cu Cu8 1 0.33947300 0.16973650 0.25033700 1.0
Cu Cu9 1 0.83026350 0.16973650 0.25033700 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50070700 1.0
Cu Cu11 1 0.00000000 0.00000000 0.00070700 1.0
|
[
[
2.484431666487589,
1.4307494661636582,
4.455020328080001
],
[
3.351049402339708e-7,
2.8798015318649455,
0.5066403280800004
],
[
2.4844316673473186,
1.4381377505742792,
7.4028571458000005
],
[
3.3424521052726166e-7,
2.8724132474543245,
3.4544771458
],
[
-0.0000023141543793989047,
1.4633156789537642,
5.9252312081200005
],
[
1.2189941851058452,
3.577882334342684,
5.92747388796
],
[
-1.2189933524331544,
3.577882334342684,
5.92747388796
],
[
2.484434315746908,
2.8472353190748394,
1.9768512081200003
],
[
1.2654378164866837,
0.7326686636859199,
1.97909388796
],
[
3.703422869594686,
0.7326729742369179,
1.97909388796
],
[
2.484434485909165,
4.309563881850055,
3.9539630093200007
],
[
-0.000002484316635310777,
0.0009871161785485504,
0.0055830093199999995
]
] |
[
[
4.968863,
0,
3.0425510841758573e-16
],
[
-2.4844309984074706,
4.310550998028604,
3.046470284587765e-16
],
[
0,
0,
7.89676
]
] |
[
25,
25,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | 0.048279
| 0
| 0.051909
| 186
| 186
|
[
"Cu",
"In",
"Mn"
] |
mp-638685
|
mp-638685
|
CsEuBr3
|
# generated using pymatgen
data_CsEuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31937100
_cell_length_b 8.39361000
_cell_length_c 11.92471700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuBr3
_chemical_formula_sum 'Cs4 Eu4 Br12'
_cell_volume 832.69768900
_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 0.50717000 0.46544300 0.25000000 1
Cs Cs1 1 0.99283000 0.96544300 0.25000000 1
Cs Cs2 1 0.00717000 0.03455700 0.75000000 1
Cs Cs3 1 0.49283000 0.53455700 0.75000000 1
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1
Eu Eu5 1 0.50000000 0.00000000 0.00000000 1
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1
Eu Eu7 1 0.00000000 0.50000000 0.50000000 1
Br Br8 1 0.79515500 0.20576700 0.02891500 1
Br Br9 1 0.20484500 0.79423300 0.97108500 1
Br Br10 1 0.29515500 0.29423300 0.52891500 1
Br Br11 1 0.70484500 0.70576700 0.47108500 1
Br Br12 1 0.70484500 0.70576700 0.02891500 1
Br Br13 1 0.94386900 0.49116700 0.75000000 1
Br Br14 1 0.79515500 0.20576700 0.47108500 1
Br Br15 1 0.44386900 0.00883300 0.25000000 1
Br Br16 1 0.29515500 0.29423300 0.97108500 1
Br Br17 1 0.05613100 0.50883300 0.25000000 1
Br Br18 1 0.20484500 0.79423300 0.52891500 1
Br Br19 1 0.55613100 0.99116700 0.75000000 1
|
# generated using pymatgen
data_CsEuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31937100
_cell_length_b 8.39361000
_cell_length_c 11.92471700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuBr3
_chemical_formula_sum 'Cs4 Eu4 Br12'
_cell_volume 832.69768900
_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 0.50717000 0.46544300 0.25000000 1.0
Cs Cs1 1 0.99283000 0.96544300 0.25000000 1.0
Cs Cs2 1 0.00717000 0.03455700 0.75000000 1.0
Cs Cs3 1 0.49283000 0.53455700 0.75000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.00000000 0.50000000 0.50000000 1.0
Br Br8 1 0.79515500 0.20576700 0.02891500 1.0
Br Br9 1 0.20484500 0.79423300 0.97108500 1.0
Br Br10 1 0.29515500 0.29423300 0.52891500 1.0
Br Br11 1 0.70484500 0.70576700 0.47108500 1.0
Br Br12 1 0.70484500 0.70576700 0.02891500 1.0
Br Br13 1 0.94386900 0.49116700 0.75000000 1.0
Br Br14 1 0.79515500 0.20576700 0.47108500 1.0
Br Br15 1 0.44386900 0.00883300 0.25000000 1.0
Br Br16 1 0.29515500 0.29423300 0.97108500 1.0
Br Br17 1 0.05613100 0.50883300 0.25000000 1.0
Br Br18 1 0.20484500 0.79423300 0.52891500 1.0
Br Br19 1 0.55613100 0.99116700 0.75000000 1.0
|
[
[
4.21933539007,
3.9067470192300005,
2.9811792500000003
],
[
8.25972110993,
8.103552019230001,
2.9811792500000007
],
[
0.05964989006999998,
0.29005798077,
8.943537749999999
],
[
4.10003560993,
4.48686298077,
8.94353775
],
[
-2.569801904947804e-16,
4.196805,
2.569801904947804e-16
],
[
4.1596855,
0,
2.547072766517329e-16
],
[
4.1596855,
0,
5.9623585
],
[
-2.569801904947804e-16,
4.196805,
5.9623585
],
[
6.615189447505,
1.7271279488700002,
0.3448031920550005
],
[
1.7041815524949997,
6.66648205113,
11.579913807945
],
[
2.455503947505,
2.4696770511300006,
6.307161692055001
],
[
5.863867052495,
5.923932948870001,
5.6175553079450005
],
[
5.863867052495,
5.923932948870001,
0.3448031920550007
],
[
7.852396386399,
4.122664242870001,
8.94353775
],
[
6.615189447505,
1.7271279488700002,
5.617555307945
],
[
3.6927108863990004,
0.07414075713000001,
2.9811792500000003
],
[
2.455503947505,
2.4696770511300006,
11.579913807945
],
[
0.46697461360099973,
4.27094575713,
2.9811792500000003
],
[
1.7041815524949997,
6.66648205113,
6.307161692055001
],
[
4.626660113601,
8.319469242870001,
8.94353775
]
] |
[
[
8.319371,
0,
5.094145533034658e-16
],
[
-5.139603809895608e-16,
8.39361,
5.139603809895608e-16
],
[
0,
0,
11.924717
]
] |
[
55,
55,
55,
55,
63,
63,
63,
63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.293615
| 1.0355
| 0
| 62
| 62
|
[
"Br",
"Cs",
"Eu"
] |
mp-1181434
|
mp-1181434
|
Er3Co11B4
|
# generated using pymatgen
data_Er3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99756230
_cell_length_b 4.99756230
_cell_length_c 9.74310500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000402
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co11B4
_chemical_formula_sum 'Er3 Co11 B4'
_cell_volume 210.73876530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.00000000 0.00000000 0.65774200 1
Er Er2 1 0.00000000 0.00000000 0.34225800 1
Co Co3 1 0.66666700 0.33333300 0.00000000 1
Co Co4 1 0.33333300 0.66666700 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Co Co7 1 0.00000000 0.50000000 0.50000000 1
Co Co8 1 0.50000000 0.50000000 0.79839500 1
Co Co9 1 0.50000000 0.00000000 0.79839500 1
Co Co10 1 0.00000000 0.50000000 0.79839500 1
Co Co11 1 0.50000000 0.50000000 0.20160500 1
Co Co12 1 0.50000000 0.00000000 0.20160500 1
Co Co13 1 0.00000000 0.50000000 0.20160500 1
B B14 1 0.66666700 0.33333300 0.65025800 1
B B15 1 0.33333300 0.66666700 0.65025800 1
B B16 1 0.33333300 0.66666700 0.34974200 1
B B17 1 0.66666700 0.33333300 0.34974200 1
|
# generated using pymatgen
data_Er3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99756230
_cell_length_b 4.99756230
_cell_length_c 9.74310500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co11B4
_chemical_formula_sum 'Er3 Co11 B4'
_cell_volume 210.73877351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.65774200 1.0
Er Er2 1 0.00000000 0.00000000 0.34225800 1.0
Co Co3 1 0.66666667 0.33333333 0.00000000 1.0
Co Co4 1 0.33333333 0.66666667 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.00000000 0.50000000 1.0
Co Co7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.50000000 0.50000000 0.79839500 1.0
Co Co9 1 0.50000000 0.00000000 0.79839500 1.0
Co Co10 1 0.00000000 0.50000000 0.79839500 1.0
Co Co11 1 0.50000000 0.50000000 0.20160500 1.0
Co Co12 1 0.50000000 0.00000000 0.20160500 1.0
Co Co13 1 0.00000000 0.50000000 0.20160500 1.0
B B14 1 0.66666667 0.33333333 0.65025800 1.0
B B15 1 0.33333333 0.66666667 0.65025800 1.0
B B16 1 0.33333333 0.66666667 0.34974200 1.0
B B17 1 0.66666667 0.33333333 0.34974200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.3346556310899995
],
[
0,
0,
6.40844936891
],
[
1.2213355513477086e-15,
2.8853439976369484,
9.743105
],
[
2.4987809981683626,
1.442671998818474,
9.743105000000002
],
[
2.498780998168362,
1.2646306642696184e-16,
4.871552500000001
],
[
1.2493904990841815,
2.164007998227711,
4.871552500000001
],
[
3.7481714972525437,
2.164007998227711,
4.871552500000002
],
[
2.498780998168362,
1.2646306642696184e-16,
1.964258683525001
],
[
1.2493904990841815,
2.164007998227711,
1.964258683525001
],
[
3.7481714972525437,
2.164007998227711,
1.964258683525002
],
[
2.498780998168362,
1.2646306642696184e-16,
7.778846316475001
],
[
1.2493904990841815,
2.164007998227711,
7.778846316475001
],
[
3.7481714972525437,
2.164007998227711,
7.7788463164750015
],
[
1.2213355513477086e-15,
2.8853439976369484,
3.407573028910001
],
[
2.4987809981683626,
1.442671998818474,
3.407573028910001
],
[
2.4987809981683626,
1.442671998818474,
6.335531971090001
],
[
1.2213355513477086e-15,
2.8853439976369484,
6.335531971090001
]
] |
[
[
4.997561996336724,
0,
1.4156940941826502e-15
],
[
-2.4987809981683613,
4.328015996455422,
3.0601243371172424e-16
],
[
0,
0,
9.743105
]
] |
[
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.386758
| 0
| 0.008835
| 191
| 191
|
[
"B",
"Co",
"Er"
] |
mp-1173936
|
mp-1173936
|
Li3Mn2CoO6
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11684041
_cell_length_b 5.11684041
_cell_length_c 5.19859978
_cell_angle_alpha 79.62449273
_cell_angle_beta 79.62449273
_cell_angle_gamma 118.72267621
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 111.66048182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.83157500 0.16842500 0.50000000 1
Li Li2 1 0.16842500 0.83157500 0.50000000 1
Mn Mn3 1 0.33412900 0.66587100 0.00000000 1
Mn Mn4 1 0.66587100 0.33412900 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.72214000 0.72214000 0.77053200 1
O O7 1 0.06633600 0.41967900 0.77140700 1
O O8 1 0.41967900 0.06633600 0.77140700 1
O O9 1 0.27786000 0.27786000 0.22946800 1
O O10 1 0.58032100 0.93366400 0.22859300 1
O O11 1 0.93366400 0.58032100 0.22859300 1
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21531000
_cell_length_b 8.80504200
_cell_length_c 5.19859978
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.69520191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li6 Mn4 Co2 O12'
_cell_volume 223.32096382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.66842500 0.50000000 1.0
Li Li2 1 0.50000000 0.33157500 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.00000000 0.16842500 0.50000000 1.0
Li Li5 1 0.00000000 0.83157500 0.50000000 1.0
Mn Mn6 1 0.50000000 0.16587100 0.00000000 1.0
Mn Mn7 1 0.50000000 0.83412900 0.00000000 1.0
Mn Mn8 1 0.00000000 0.66587100 0.00000000 1.0
Mn Mn9 1 0.00000000 0.33412900 0.00000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.27786000 0.00000000 0.77053200 1.0
O O13 1 0.75699250 0.17667150 0.77140700 1.0
O O14 1 0.75699250 0.82332850 0.77140700 1.0
O O15 1 0.72214000 0.00000000 0.22946800 1.0
O O16 1 0.24300750 0.17667150 0.22859300 1.0
O O17 1 0.24300750 0.82332850 0.22859300 1.0
O O18 1 0.77786000 0.50000000 0.77053200 1.0
O O19 1 0.25699250 0.67667150 0.77140700 1.0
O O20 1 0.25699250 0.32332850 0.77140700 1.0
O O21 1 0.22214000 0.50000000 0.22946800 1.0
O O22 1 0.74300750 0.67667150 0.22859300 1.0
O O23 1 0.74300750 0.32332850 0.22859300 1.0
|
[
[
1.1822832473996951,
2.1337389770952138,
1.6777637230462297
],
[
-1.3714340566208458,
3.5487279797559044,
1.6777637230462297
],
[
3.736000551420236,
0.7187499744345229,
1.6777637230462297
],
[
2.4597849979393653,
1.4258881413556934,
4.27706361304623
],
[
-0.09521850313997483,
2.841589812834734,
4.27706361304623
],
[
0,
0,
0
],
[
0.6570184462449583,
1.1857614243513526,
3.4935714069834107
],
[
3.1506439147317242,
2.476507073853743,
2.6150443267649557
],
[
0.4292742898971315,
3.9843905366212518,
2.6150443267649557
],
[
1.7075480485544319,
3.0817165298390754,
-0.13804396089095156
],
[
1.9352922049022592,
0.283087417569176,
0.7404831193275032
],
[
-0.7860774199323342,
1.7909708803366846,
0.7404831193275034
]
] |
[
[
5.033172645002863,
0,
-0.9215361669537705
],
[
-2.668606150203473,
4.2674779541904275,
-0.9215361669537705
],
[
0,
0,
5.19859978
]
] |
[
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.986009
| 0
| 0.038068
| 12
| 12
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-770843
|
mp-770843
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10522800
_cell_length_b 5.50336264
_cell_length_c 7.50375344
_cell_angle_alpha 95.83462303
_cell_angle_beta 90.06115366
_cell_angle_gamma 90.04417409
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 209.73247610
_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 0.00038900 0.70133200 0.14842900 1
V V1 1 0.49992900 0.79605100 0.34816300 1
V V2 1 0.00089500 0.29987600 0.85385600 1
V V3 1 0.99899800 0.70266300 0.64909300 1
Cr Cr4 1 0.50030500 0.19615500 0.15157300 1
Cr Cr5 1 0.00038800 0.30198900 0.35039000 1
Cr Cr6 1 0.49984400 0.20000600 0.65074700 1
Cr Cr7 1 0.49965900 0.80283800 0.84722500 1
O O8 1 0.69783400 0.49631800 0.25108100 1
O O9 1 0.15321400 0.34609200 0.10102800 1
O O10 1 0.34847900 0.14922700 0.40054600 1
O O11 1 0.80397200 0.00139100 0.24998400 1
O O12 1 0.84876300 0.34840300 0.60010400 1
O O13 1 0.34858700 0.84942800 0.09515000 1
O O14 1 0.15192400 0.64973100 0.40131500 1
O O15 1 0.64932300 0.15066700 0.90160900 1
O O16 1 0.65027000 0.85031500 0.59792700 1
O O17 1 0.84662800 0.65493400 0.90240400 1
O O18 1 0.30241000 0.50062400 0.75026700 1
O O19 1 0.19818700 0.00196500 0.74910800 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10522800
_cell_length_b 5.50336264
_cell_length_c 7.50375344
_cell_angle_alpha 95.83462303
_cell_angle_beta 90.06115366
_cell_angle_gamma 90.04417409
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 209.73247618
_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 0.00038900 0.70133200 0.14842900 1.0
V V1 1 0.49992900 0.79605100 0.34816300 1.0
V V2 1 0.00089500 0.29987600 0.85385600 1.0
V V3 1 0.99899800 0.70266300 0.64909300 1.0
Cr Cr4 1 0.50030500 0.19615500 0.15157300 1.0
Cr Cr5 1 0.00038800 0.30198900 0.35039000 1.0
Cr Cr6 1 0.49984400 0.20000600 0.65074700 1.0
Cr Cr7 1 0.49965900 0.80283800 0.84722500 1.0
O O8 1 0.69783400 0.49631800 0.25108100 1.0
O O9 1 0.15321400 0.34609200 0.10102800 1.0
O O10 1 0.34847900 0.14922700 0.40054600 1.0
O O11 1 0.80397200 0.00139100 0.24998400 1.0
O O12 1 0.84876300 0.34840300 0.60010400 1.0
O O13 1 0.34858700 0.84942800 0.09515000 1.0
O O14 1 0.15192400 0.64973100 0.40131500 1.0
O O15 1 0.64932300 0.15066700 0.90160900 1.0
O O16 1 0.65027000 0.85031500 0.59792700 1.0
O O17 1 0.84662800 0.65493400 0.90240400 1.0
O O18 1 0.30241000 0.50062400 0.75026700 1.0
O O19 1 0.19818700 0.00196500 0.74910800 1.0
|
[
[
0.0034315247295956535,
1.635162533199708,
6.222888759789214
],
[
2.553237214875707,
1.1165902054573884,
4.77984734709981
],
[
0.007957868153785429,
3.833073959694082,
0.7049434970058144
],
[
5.10154880647715,
1.6278755077008633,
2.472215582317931
],
[
2.5580603545825906,
4.400930888143085,
5.919395711354736
],
[
0.0053592918358484724,
3.8215056014077877,
4.484007598400512
],
[
2.555688206471657,
4.379847240362433,
2.1758690522000337
],
[
2.5518259541334958,
1.0794323977484053,
1.0388047175621344
],
[
3.5650375336287823,
2.7575834540261934,
5.341717114914447
],
[
0.7853569574695549,
3.5800482869257984,
6.38066508189678
],
[
1.7831815874102974,
4.6578546541909915,
4.024082168275138
],
[
4.109291425838633,
5.467234595323325,
5.07363624177699
],
[
4.3362799794878715,
3.567395908317362,
2.6408047670411245
],
[
1.780343887333786,
0.8243591310382976,
6.707432043150163
],
[
0.7773015646420852,
1.91767027382019,
4.297251689358663
],
[
3.319050955219121,
4.649970870029958,
0.2666738694714401
],
[
3.3204992155871524,
0.819502938989105,
2.9368575024067045
],
[
4.323896673799499,
1.889184628688344,
0.5438996667722251
],
[
1.5462881652212364,
2.734008749444658,
1.5962028202328034
],
[
1.0166198652072114,
5.464092031359136,
1.3253530308145867
]
] |
[
[
5.105225092064635,
0,
0.00544897583575448
],
[
0.004840130743107765,
5.4748501118288795,
-0.5594579282568787
],
[
0,
0,
7.50375344
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.43938
| 0.0143
| 0.011187
| 1
| 1
|
[
"Cr",
"O",
"V"
] |
mp-1205557
|
mp-1205557
|
Ba2UTiO6
|
# generated using pymatgen
data_Ba2UTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98196356
_cell_length_b 5.98196356
_cell_length_c 5.98196356
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UTiO6
_chemical_formula_sum 'Ba2 U1 Ti1 O6'
_cell_volume 151.36180294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
U U2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75865200 0.24134800 0.24134800 1
O O5 1 0.24134800 0.75865200 0.75865200 1
O O6 1 0.24134800 0.75865200 0.24134800 1
O O7 1 0.75865200 0.24134800 0.75865200 1
O O8 1 0.24134800 0.24134800 0.75865200 1
O O9 1 0.75865200 0.75865200 0.24134800 1
|
# generated using pymatgen
data_Ba2UTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45977400
_cell_length_b 8.45977400
_cell_length_c 8.45977400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UTiO6
_chemical_formula_sum 'Ba8 U4 Ti4 O24'
_cell_volume 605.44721093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
U U8 1 0.00000000 0.50000000 0.00000000 1.0
U U9 1 0.00000000 0.00000000 0.50000000 1.0
U U10 1 0.50000000 0.50000000 0.50000000 1.0
U U11 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti12 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti13 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti14 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24134800 0.00000000 1.0
O O17 1 0.00000000 0.75865200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74134800 1.0
O O19 1 0.00000000 0.50000000 0.25865200 1.0
O O20 1 0.74134800 0.50000000 0.00000000 1.0
O O21 1 0.75865200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74134800 0.50000000 1.0
O O23 1 0.00000000 0.25865200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24134800 1.0
O O25 1 0.00000000 0.00000000 0.75865200 1.0
O O26 1 0.74134800 0.00000000 0.50000000 1.0
O O27 1 0.75865200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24134800 0.50000000 1.0
O O29 1 0.50000000 0.75865200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24134800 1.0
O O31 1 0.50000000 0.50000000 0.75865200 1.0
O O32 1 0.24134800 0.50000000 0.50000000 1.0
O O33 1 0.25865200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74134800 0.00000000 1.0
O O35 1 0.50000000 0.25865200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74134800 1.0
O O37 1 0.50000000 0.00000000 0.25865200 1.0
O O38 1 0.24134800 0.00000000 0.00000000 1.0
O O39 1 0.25865200 0.50000000 0.00000000 1.0
|
[
[
5.180532407472796,
3.663189595480685,
8.972945339999999
],
[
1.7268441358242652,
1.2210631984935605,
2.990981779999999
],
[
3.453688271648531,
2.4421263969871227,
5.981963559999999
],
[
0,
0,
0
],
[
2.5603848928100947,
3.70544815065415,
4.434716721278879
],
[
4.3469916504869675,
1.1788046433200958,
7.529210398721119
],
[
2.5603848928100947,
3.70544815065415,
7.529210398721118
],
[
4.3469916504869675,
1.1788046433200958,
4.434716721278879
],
[
1.6670815139716588,
1.1788046433200965,
5.981963559999999
],
[
5.240295029325403,
3.7054481506541492,
5.98196356
]
] |
[
[
5.180532407472796,
0,
2.99098178
],
[
1.7268441358242657,
4.884252793974246,
2.99098178
],
[
0,
0,
5.981963559999999
]
] |
[
56,
56,
92,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.508538
| 0
| 0
| 225
| 225
|
[
"Ba",
"O",
"Ti",
"U"
] |
mp-9514
|
mp-9514
|
Mg(AlC)2
|
# generated using pymatgen
data_Mg(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39064637
_cell_length_b 3.39064637
_cell_length_c 5.82371600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000725
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AlC)2
_chemical_formula_sum 'Mg1 Al2 C2'
_cell_volume 57.98234590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.35000900 1
Al Al2 1 0.66666700 0.33333300 0.64999100 1
C C3 1 0.66666700 0.33333300 0.27008000 1
C C4 1 0.33333300 0.66666700 0.72992000 1
|
# generated using pymatgen
data_Mg(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39064637
_cell_length_b 3.39064637
_cell_length_c 5.82371600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AlC)2
_chemical_formula_sum 'Mg1 Al2 C2'
_cell_volume 57.98235009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.35000900 1.0
Al Al2 1 0.66666667 0.33333333 0.64999100 1.0
C C3 1 0.66666667 0.33333333 0.27008000 1.0
C C4 1 0.33333333 0.66666667 0.72992000 1.0
|
[
[
0,
0,
0
],
[
1.6953229992201904,
0.9787953329765019,
3.7853629865560006
],
[
2.2550628089298746e-17,
1.957590665953004,
2.0383530134440004
],
[
2.2550628089298746e-17,
1.957590665953004,
4.250846782720001
],
[
1.6953229992201904,
0.9787953329765019,
1.5728692172800007
]
] |
[
[
3.3906459984403803,
0,
9.604918396159222e-16
],
[
-1.6953229992201906,
2.936385998929506,
2.076172112030546e-16
],
[
0,
0,
5.823716
]
] |
[
12,
13,
13,
6,
6
] |
[
1,
1,
1
] | -0.06273
| 1.8172
| 0.006994
| 164
| 164
|
[
"Mg",
"Al",
"C"
] |
mp-1112467
|
mp-1112467
|
K2GaAgF6
|
# generated using pymatgen
data_K2GaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14053084
_cell_length_b 6.14053084
_cell_length_c 6.14053084
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2GaAgF6
_chemical_formula_sum 'K2 Ga1 Ag1 F6'
_cell_volume 163.72038367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.22165500 0.22165500 0.77834500 1
F F5 1 0.22165500 0.77834500 0.77834500 1
F F6 1 0.77834500 0.77834500 0.22165500 1
F F7 1 0.22165500 0.77834500 0.22165500 1
F F8 1 0.77834500 0.22165500 0.77834500 1
F F9 1 0.77834500 0.22165500 0.22165500 1
|
# generated using pymatgen
data_K2GaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68402199
_cell_length_b 8.68402199
_cell_length_c 8.68402199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2GaAgF6
_chemical_formula_sum 'K8 Ga4 Ag4 F24'
_cell_volume 654.88153336
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 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
F F16 1 0.72165500 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.77834500 0.00000000 1.0
F F18 1 0.77834500 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72165500 1.0
F F20 1 0.00000000 0.50000000 0.27834500 1.0
F F21 1 0.00000000 0.22165500 0.00000000 1.0
F F22 1 0.72165500 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.27834500 0.50000000 1.0
F F24 1 0.77834500 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22165500 1.0
F F26 1 0.00000000 0.00000000 0.77834500 1.0
F F27 1 0.00000000 0.72165500 0.50000000 1.0
F F28 1 0.22165500 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.77834500 0.50000000 1.0
F F30 1 0.27834500 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22165500 1.0
F F32 1 0.50000000 0.50000000 0.77834500 1.0
F F33 1 0.50000000 0.22165500 0.50000000 1.0
F F34 1 0.22165500 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.27834500 0.00000000 1.0
F F36 1 0.27834500 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72165500 1.0
F F38 1 0.50000000 0.00000000 0.27834500 1.0
F F39 1 0.50000000 0.72165500 0.00000000 1.0
|
[
[
5.3178557001617985,
3.7602918269559447,
9.210796260000002
],
[
1.7726185667206,
1.2534306089853164,
3.070265420000002
],
[
0,
0,
0
],
[
3.545237133441199,
2.5068612179706307,
6.140530840000002
],
[
1.571639073625818,
1.111316646538561,
6.140530840000001
],
[
4.532036163348891,
1.1113166465385615,
7.849716896659801
],
[
5.518835193256578,
3.9024057894027004,
6.140530840000001
],
[
2.558438103533508,
3.9024057894027004,
7.849716896659802
],
[
4.532036163348888,
1.111316646538561,
4.431344783340202
],
[
2.558438103533507,
3.9024057894027,
4.431344783340202
]
] |
[
[
5.317855700161799,
0,
3.0702654199999997
],
[
1.7726185667205985,
5.013722435941259,
3.070265420000001
],
[
0,
0,
6.14053084
]
] |
[
19,
19,
31,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.690748
| 2.2432
| 0
| 225
| 225
|
[
"Ag",
"F",
"Ga",
"K"
] |
mp-1216503
|
mp-1216503
|
V6InS8
|
# generated using pymatgen
data_V6InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18630569
_cell_length_b 9.18630569
_cell_length_c 3.23650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999774
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6InS8
_chemical_formula_sum 'V6 In1 S8'
_cell_volume 236.53098425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29395000 0.45053200 0.26050800 1
V V1 1 0.54946800 0.84341800 0.26050800 1
V V2 1 0.15658200 0.70605000 0.26050800 1
V V3 1 0.04064700 0.21608900 0.75943400 1
V V4 1 0.78391100 0.82455800 0.75943400 1
V V5 1 0.17544200 0.95935300 0.75943400 1
In In6 1 0.66666700 0.33333300 0.36875700 1
S S7 1 0.61637200 0.62995100 0.25859200 1
S S8 1 0.37004900 0.98642000 0.25859200 1
S S9 1 0.01358000 0.38362800 0.25859200 1
S S10 1 0.71770300 0.03831300 0.76161600 1
S S11 1 0.96168700 0.67939000 0.76161600 1
S S12 1 0.32061000 0.28229700 0.76161600 1
S S13 1 0.00000000 0.00000000 0.25945400 1
S S14 1 0.33333300 0.66666700 0.76033400 1
|
# generated using pymatgen
data_V6InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18630569
_cell_length_b 9.18630569
_cell_length_c 3.23650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6InS8
_chemical_formula_sum 'V6 In1 S8'
_cell_volume 236.53097908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29395000 0.45053200 0.26050800 1.0
V V1 1 0.54946800 0.84341800 0.26050800 1.0
V V2 1 0.15658200 0.70605000 0.26050800 1.0
V V3 1 0.04064700 0.21608900 0.75943400 1.0
V V4 1 0.78391100 0.82455800 0.75943400 1.0
V V5 1 0.17544200 0.95935300 0.75943400 1.0
In In6 1 0.66666667 0.33333333 0.36875700 1.0
S S7 1 0.61637200 0.62995100 0.25859200 1.0
S S8 1 0.37004900 0.98642100 0.25859200 1.0
S S9 1 0.01357900 0.38362800 0.25859200 1.0
S S10 1 0.71770300 0.03831300 0.76161600 1.0
S S11 1 0.96168700 0.67939000 0.76161600 1.0
S S12 1 0.32061000 0.28229700 0.76161600 1.0
S S13 1 0.00000000 0.00000000 0.25945400 1.0
S S14 1 0.33333333 0.66666667 0.76033400 1.0
|
[
[
2.3933658580000023,
5.617033217318359,
-1.8045856702214034
],
[
2.3933658580000015,
3.584240789554388,
0.6309520786335866
],
[
2.393365858000003,
6.7098745444150065,
1.1736329639814616
],
[
0.7785918590000024,
7.632204048061779,
-2.7947914194923245
],
[
0.7785918590000002,
1.7191120896496084,
-0.6191341055511891
],
[
0.7785918590000024,
6.559832413576364,
3.4139248974371594
],
[
2.043017969500001,
2.6518580918812913,
4.593152740398942
],
[
2.3995669920000013,
3.0519810482167076,
-1.6373213150408348
],
[
2.399566992000002,
5.011621970516136,
2.7687109989097682
],
[
2.399566992000003,
7.847537576980633,
-1.1314040909335104
],
[
0.771529816000001,
2.2458347512914387,
1.6485881100002395
],
[
0.7715298160000003,
0.30480191722274325,
6.417061675656845
],
[
0.7715298160000018,
5.404937607129693,
5.713808435539739
],
[
2.3967771289999997,
0,
1.4676027196497163e-16
],
[
0.7756790090000021,
5.303716183762584,
-2.092021189752606e-7
]
] |
[
[
3.2365,
0,
1.9817846827202043e-16
],
[
3.0458462653718582e-15,
7.955574275643876,
-4.593153158803177
],
[
0,
0,
9.18630569
]
] |
[
23,
23,
23,
23,
23,
23,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.196872
| 0
| 0.017058
| 143
| 143
|
[
"In",
"S",
"V"
] |
mp-1120788
|
mp-1120788
|
CoCl2
|
# generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52767734
_cell_length_b 3.52767734
_cell_length_c 16.59289300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998759
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co1 Cl2'
_cell_volume 178.82593687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.66666700 0.33333300 0.91946700 1
Cl Cl2 1 0.33333300 0.66666700 0.08053300 1
|
# generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52767734
_cell_length_b 3.52767734
_cell_length_c 16.59289300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCl2
_chemical_formula_sum 'Co1 Cl2'
_cell_volume 178.82591470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.66666667 0.33333333 0.91946700 1.0
Cl Cl2 1 0.33333333 0.66666667 0.08053300 1.0
|
[
[
0,
0,
0
],
[
6.527515568272781e-17,
2.036705334516707,
1.3362754519689999
],
[
1.7638390008557046,
1.0183526672583538,
15.256617548031002
]
] |
[
[
3.5276780017114087,
0,
9.99309846853654e-16
],
[
-1.7638390008557046,
3.055058001775061,
2.160079381427825e-16
],
[
0,
0,
16.592893
]
] |
[
27,
17,
17
] |
[
1,
1,
1
] | -0.981378
| 0.1097
| 0.000419
| 164
| 164
|
[
"Cl",
"Co"
] |
mp-1173352
|
mp-1173352
|
PmPaO4
|
# generated using pymatgen
data_PmPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67785526
_cell_length_b 6.67785526
_cell_length_c 6.67785526
_cell_angle_alpha 131.47831865
_cell_angle_beta 131.47831865
_cell_angle_gamma 71.05422439
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPaO4
_chemical_formula_sum 'Pm2 Pa2 O8'
_cell_volume 163.66822728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 0.75000000 0.25000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Pa Pa3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.37500000 0.39243900 0.51743900 1
O O5 1 0.87500000 0.85756100 0.48256100 1
O O6 1 0.14243900 0.12500000 0.51743900 1
O O7 1 0.60756100 0.12500000 0.98256100 1
O O8 1 0.87500000 0.39243900 0.01743900 1
O O9 1 0.60756100 0.62500000 0.48256100 1
O O10 1 0.14243900 0.62500000 0.01743900 1
O O11 1 0.37500000 0.85756100 0.98256100 1
|
# generated using pymatgen
data_PmPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48774600
_cell_length_b 5.48774600
_cell_length_c 10.86942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPaO4
_chemical_formula_sum 'Pm4 Pa4 O16'
_cell_volume 327.33645470
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.00000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pa Pa4 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa6 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.25000000 0.26743900 0.87500000 1.0
O O9 1 0.75000000 0.73256100 0.87500000 1.0
O O10 1 0.76743900 0.75000000 0.62500000 1.0
O O11 1 0.23256100 0.75000000 0.62500000 1.0
O O12 1 0.75000000 0.26743900 0.87500000 1.0
O O13 1 0.23256100 0.25000000 0.62500000 1.0
O O14 1 0.76743900 0.25000000 0.62500000 1.0
O O15 1 0.25000000 0.73256100 0.87500000 1.0
O O16 1 0.75000000 0.76743900 0.37500000 1.0
O O17 1 0.25000000 0.23256100 0.37500000 1.0
O O18 1 0.26743900 0.25000000 0.12500000 1.0
O O19 1 0.73256100 0.25000000 0.12500000 1.0
O O20 1 0.25000000 0.76743900 0.37500000 1.0
O O21 1 0.73256100 0.75000000 0.12500000 1.0
O O22 1 0.26743900 0.75000000 0.12500000 1.0
O O23 1 0.75000000 0.23256100 0.37500000 1.0
|
[
[
0,
0,
0
],
[
3.4982547370180535,
1.2246976929479507,
1.0840602366908083
],
[
1.9934175090578696,
2.449395385895901,
-2.25486739343065
],
[
0.48858028109768536,
3.6740930788438515,
1.084060236447891
],
[
1.0046571632584878,
4.20101191304855,
-1.1097977944314983
],
[
3.978886609386186,
1.9224765516912026,
-1.1884430591451274
],
[
0.0774748246104735,
3.0617442323698763,
3.2779182673357523
],
[
2.404522965545082,
3.0617442323698763,
2.2291298356814875
],
[
3.506203145747606,
4.201011913048549,
-2.237231491025364
],
[
2.9126514389763316,
0.6123488464739755,
3.356563532518271
],
[
0.585603298041723,
0.6123488464739753,
4.405351964172536
],
[
1.477340626897067,
1.9224765516912024,
-0.06100936255126029
]
] |
[
[
5.003091964978238,
0,
-2.2548673931877325
],
[
-1.016256946862499,
4.898790771791802,
-2.2548673936735675
],
[
0,
0,
6.677855259999999
]
] |
[
61,
61,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.134515
| 2.7876
| 0
| 141
| 141
|
[
"O",
"Pa",
"Pm"
] |
mp-1173178
|
mp-1173178
|
SrLaCuRuO6
|
# generated using pymatgen
data_SrLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81242200
_cell_length_b 5.70343941
_cell_length_c 7.70900130
_cell_angle_alpha 89.80954195
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCuRuO6
_chemical_formula_sum 'Sr2 La2 Cu2 Ru2 O12'
_cell_volume 255.55812292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46650800 0.50300600 0.75163300 1
Sr Sr1 1 0.03349200 0.00300600 0.25163300 1
La La2 1 0.94571300 0.98835700 0.75307500 1
La La3 1 0.55428700 0.48835700 0.25307500 1
Cu Cu4 1 0.48530000 0.99604900 0.00276200 1
Cu Cu5 1 0.01470000 0.49604900 0.50276200 1
Ru Ru6 1 0.49073700 0.00006400 0.50034400 1
Ru Ru7 1 0.00926300 0.50006400 0.00034400 1
O O8 1 0.01819300 0.40762000 0.75091300 1
O O9 1 0.52672600 0.06778700 0.75032300 1
O O10 1 0.97327400 0.56778700 0.25032300 1
O O11 1 0.48180700 0.90762000 0.25091300 1
O O12 1 0.19733300 0.78375900 0.95509300 1
O O13 1 0.70450400 0.73126900 0.53656400 1
O O14 1 0.76146000 0.20852400 0.45652700 1
O O15 1 0.28977700 0.31356400 0.04276700 1
O O16 1 0.79549600 0.23126900 0.03656400 1
O O17 1 0.30266700 0.28375900 0.45509300 1
O O18 1 0.21022300 0.81356400 0.54276700 1
O O19 1 0.73854000 0.70852400 0.95652700 1
|
# generated using pymatgen
data_SrLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70343941
_cell_length_b 5.81242200
_cell_length_c 9.57421611
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.37244446
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCuRuO6
_chemical_formula_sum 'Sr2 La2 Cu2 Ru2 O12'
_cell_volume 255.55812294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25463900 0.71650800 0.75163300 1.0
Sr Sr1 1 0.25463900 0.28349200 0.25163300 1.0
La La2 1 0.74143200 0.19571300 0.75307500 1.0
La La3 1 0.74143200 0.80428700 0.25307500 1.0
Cu Cu4 1 0.99881100 0.73530000 0.00276200 1.0
Cu Cu5 1 0.99881100 0.26470000 0.50276200 1.0
Ru Ru6 1 0.50040800 0.74073700 0.50034400 1.0
Ru Ru7 1 0.50040800 0.25926300 0.00034400 1.0
O O8 1 0.15853300 0.26819300 0.75091300 1.0
O O9 1 0.81811000 0.77672600 0.75032300 1.0
O O10 1 0.81811000 0.22327400 0.25032300 1.0
O O11 1 0.15853300 0.73180700 0.25091300 1.0
O O12 1 0.73885200 0.44733300 0.95509300 1.0
O O13 1 0.26783300 0.95450400 0.53656400 1.0
O O14 1 0.66505100 0.01146000 0.45652700 1.0
O O15 1 0.35633100 0.53977700 0.04276700 1.0
O O16 1 0.26783300 0.04549600 0.03656400 1.0
O O17 1 0.73885200 0.55266700 0.45509300 1.0
O O18 1 0.35633100 0.46022300 0.54276700 1.0
O O19 1 0.66505100 0.98854000 0.95652700 1.0
|
[
[
2.8345595054402346,
3.1008806376239995,
1.9240839766941202
],
[
5.686263455025376,
5.617752362376,
5.7880640679117406
],
[
0.0664047781700387,
0.3155389531139998,
1.903765884270693
],
[
2.9181087277551807,
2.590672046886,
5.767745975488315
],
[
0.022534164609621814,
2.9916536033999996,
7.687783944953901
],
[
2.8742381141947626,
5.726979396599999,
3.842762736171522
],
[
5.703042881064735,
2.960051464986,
3.8708064226195646
],
[
2.851338931479593,
5.758581535014,
7.715827631401944
],
[
3.378584771310491,
5.706676606554,
1.9314428695900878
],
[
5.316790987909226,
2.750868209628,
1.9424340342517035
],
[
2.465087038324085,
0.15534279037200016,
5.787455243034082
],
[
0.5268808217253499,
3.011956393446,
5.776464078372468
],
[
1.23331062752448,
4.665439329474,
0.3502878090757802
],
[
1.5326825081519286,
1.7175474513119997,
3.577723565902504
],
[
4.514110470403698,
1.3864951438799997,
4.204639563949215
],
[
3.915024504674851,
4.128115790106,
7.392324500826217
],
[
4.38438645773707,
1.1886635486880002,
7.441703657120124
],
[
4.085014577109622,
4.053193670525999,
4.214267900293399
],
[
1.0633205550897107,
4.590517209893999,
3.5283444096085965
],
[
1.662406520818556,
1.5197158561200008,
0.34065947273159414
]
] |
[
[
5.703407899170282,
0,
0.018958882435240642
],
[
-3.559081998796828e-16,
5.812422,
3.559081998796828e-16
],
[
0,
0,
7.7090013
]
] |
[
38,
38,
57,
57,
29,
29,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.334563
| 0.0137
| 0.018699
| 7
| 7
|
[
"Cu",
"La",
"O",
"Ru",
"Sr"
] |
mp-20136
|
mp-20136
|
BaPb
|
# generated using pymatgen
data_BaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00766036
_cell_length_b 7.00766036
_cell_length_c 4.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.72352642
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPb
_chemical_formula_sum 'Ba2 Pb2'
_cell_volume 171.10265368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86713400 0.13286600 0.75000000 1
Ba Ba1 1 0.13286600 0.86713400 0.25000000 1
Pb Pb2 1 0.57809100 0.42190900 0.75000000 1
Pb Pb3 1 0.42190900 0.57809100 0.25000000 1
|
# generated using pymatgen
data_BaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39465600
_cell_length_b 12.93549000
_cell_length_c 4.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPb
_chemical_formula_sum 'Ba4 Pb4'
_cell_volume 342.20530735
_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 0.13286600 0.25000000 1.0
Ba Ba1 1 0.50000000 0.36713400 0.75000000 1.0
Ba Ba2 1 0.50000000 0.63286600 0.25000000 1.0
Ba Ba3 1 0.00000000 0.86713400 0.75000000 1.0
Pb Pb4 1 0.00000000 0.42190900 0.25000000 1.0
Pb Pb5 1 0.50000000 0.07809100 0.75000000 1.0
Pb Pb6 1 0.50000000 0.92190900 0.25000000 1.0
Pb Pb7 1 0.00000000 0.57809100 0.75000000 1.0
|
[
[
1.22597075,
0.661542059587785,
1.5862680949044516
],
[
3.677912250000001,
4.31747484155911,
3.344927948573125
],
[
1.2259707500000006,
2.1006920417459853,
5.03711096633482
],
[
3.6779122500000008,
2.8783248594009097,
-0.10591492285724355
]
] |
[
[
4.903883,
0,
3.00276230967156e-16
],
[
8.006869851857097e-16,
4.979016901146894,
-2.0764643165224226
],
[
0,
0,
7.00766036
]
] |
[
56,
56,
82,
82
] |
[
1,
1,
1
] | -0.588224
| 0
| 0
| 63
| 63
|
[
"Ba",
"Pb"
] |
mp-864926
|
mp-864926
|
HfPaTc2
|
# generated using pymatgen
data_HfPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75271499
_cell_length_b 4.75271499
_cell_length_c 4.75271499
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPaTc2
_chemical_formula_sum 'Hf1 Pa1 Tc2'
_cell_volume 75.91197960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 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_HfPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72135400
_cell_length_b 6.72135400
_cell_length_c 6.72135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPaTc2
_chemical_formula_sum 'Hf4 Pa4 Tc8'
_cell_volume 303.64791797
_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
Pa Pa4 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa7 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
|
[
[
2.74398127885807,
1.940287769729476,
4.752714989999999
],
[
0,
0,
0
],
[
1.3719906394290349,
0.9701438848647382,
2.3763574949999997
],
[
4.115971918287105,
2.910431654594215,
7.129072485
]
] |
[
[
4.115971918287105,
0,
2.3763574949999997
],
[
1.3719906394290342,
3.880575539458953,
2.3763574949999997
],
[
0,
0,
4.75271499
]
] |
[
72,
91,
43,
43
] |
[
1,
1,
1
] | -0.363921
| 0
| 0
| 225
| 225
|
[
"Hf",
"Pa",
"Tc"
] |
mp-1208300
|
mp-1208300
|
TbPPd
|
# generated using pymatgen
data_TbPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04026500
_cell_length_b 6.96098700
_cell_length_c 7.76171300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPd
_chemical_formula_sum 'Tb4 P4 Pd4'
_cell_volume 218.29221823
_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 0.25000000 0.52831300 0.18817400 1
Tb Tb1 1 0.75000000 0.47168700 0.81182600 1
Tb Tb2 1 0.75000000 0.97168700 0.68817400 1
Tb Tb3 1 0.25000000 0.02831300 0.31182600 1
P P4 1 0.25000000 0.75297100 0.87842500 1
P P5 1 0.75000000 0.24702900 0.12157500 1
P P6 1 0.75000000 0.74702900 0.37842500 1
P P7 1 0.25000000 0.25297100 0.62157500 1
Pd Pd8 1 0.25000000 0.65024200 0.56129200 1
Pd Pd9 1 0.75000000 0.34975800 0.43870800 1
Pd Pd10 1 0.75000000 0.84975800 0.06129200 1
Pd Pd11 1 0.25000000 0.15024100 0.93870800 1
|
# generated using pymatgen
data_TbPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04026500
_cell_length_b 6.96098700
_cell_length_c 7.76171300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPd
_chemical_formula_sum 'Tb4 P4 Pd4'
_cell_volume 218.29221823
_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 0.25000000 0.52831300 0.81182600 1.0
Tb Tb1 1 0.75000000 0.47168700 0.18817400 1.0
Tb Tb2 1 0.75000000 0.97168700 0.31182600 1.0
Tb Tb3 1 0.25000000 0.02831300 0.68817400 1.0
P P4 1 0.25000000 0.75297100 0.12157500 1.0
P P5 1 0.75000000 0.24702900 0.87842500 1.0
P P6 1 0.75000000 0.74702900 0.62157500 1.0
P P7 1 0.25000000 0.25297100 0.37842500 1.0
Pd Pd8 1 0.25000000 0.65024200 0.43870800 1.0
Pd Pd9 1 0.75000000 0.34975800 0.56129200 1.0
Pd Pd10 1 0.75000000 0.84975800 0.93870800 1.0
Pd Pd11 1 0.25000000 0.15024200 0.06129200 1.0
|
[
[
1.0100662499999997,
3.6775799249310004,
1.4605525820620004
],
[
3.03019875,
3.2834070750690003,
6.301160417938001
],
[
3.0301987499999994,
6.763900575069,
5.341409082062
],
[
1.01006625,
0.197086424931,
2.420303917938
],
[
1.0100662499999997,
5.2414213423769995,
6.818082742025001
],
[
3.03019875,
1.719565657623,
0.9436302579750003
],
[
3.0301987499999994,
5.200059157623,
2.937226242025001
],
[
1.01006625,
1.760927842377,
4.824486757975
],
[
1.0100662499999997,
4.526326108854,
4.356587413196
],
[
3.03019875,
2.434660891146,
3.4051255868040005
],
[
3.0301987499999994,
5.915154391146,
0.4757309131960006
],
[
1.01006625,
1.045825647867,
7.285982086804
]
] |
[
[
4.040265,
0,
2.47394879997854e-16
],
[
-4.2623752242281687e-16,
6.960987,
4.2623752242281687e-16
],
[
0,
0,
7.761713
]
] |
[
65,
65,
65,
65,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] | -1.264589
| 0
| 0
| 62
| 62
|
[
"P",
"Pd",
"Tb"
] |
mp-8256
|
mp-8256
|
ZnPtF6
|
# generated using pymatgen
data_ZnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50901954
_cell_length_b 5.50901954
_cell_length_c 5.50901940
_cell_angle_alpha 55.48777446
_cell_angle_beta 55.48777446
_cell_angle_gamma 55.48776671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPtF6
_chemical_formula_sum 'Zn1 Pt1 F6'
_cell_volume 105.83806885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.10264200 0.38564300 0.75829600 1
F F3 1 0.75829600 0.10264200 0.38564300 1
F F4 1 0.61435700 0.24170400 0.89735800 1
F F5 1 0.24170400 0.89735800 0.61435700 1
F F6 1 0.89735800 0.61435700 0.24170400 1
F F7 1 0.38564300 0.75829600 0.10264200 1
|
# generated using pymatgen
data_ZnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12911829
_cell_length_b 5.12911829
_cell_length_c 13.93628701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPtF6
_chemical_formula_sum 'Zn3 Pt3 F18'
_cell_volume 317.51419372
_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
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.36321733 0.00943567 0.25113967 1.0
F F7 1 0.64621833 0.63678267 0.25113967 1.0
F F8 1 0.67610233 0.97955167 0.08219367 1.0
F F9 1 0.02044833 0.69655067 0.08219367 1.0
F F10 1 0.30344933 0.32389767 0.08219367 1.0
F F11 1 0.99056433 0.35378167 0.25113967 1.0
F F12 1 0.02988400 0.34276900 0.58447300 1.0
F F13 1 0.31288500 0.97011600 0.58447300 1.0
F F14 1 0.34276900 0.31288500 0.41552700 1.0
F F15 1 0.68711500 0.02988400 0.41552700 1.0
F F16 1 0.97011600 0.65723100 0.41552700 1.0
F F17 1 0.65723100 0.68711500 0.58447300 1.0
F F18 1 0.69655067 0.67610233 0.91780633 1.0
F F19 1 0.97955167 0.30344933 0.91780633 1.0
F F20 1 0.00943567 0.64621833 0.74886033 1.0
F F21 1 0.35378167 0.36321733 0.74886033 1.0
F F22 1 0.63678267 0.99056433 0.74886033 1.0
F F23 1 0.32389767 0.02044833 0.91780633 1.0
|
[
[
3.0906192416975764,
2.116085856242693,
5.142217390383033
],
[
0,
0,
0
],
[
1.9191267867669415,
0.43439856891292505,
5.31648173692728
],
[
1.71089241381162,
3.209238880890819,
6.206268170871588
],
[
2.1058432341045012,
2.600064316767386,
3.4024429458083896
],
[
4.470346069583533,
1.0229328315945678,
4.078166609894478
],
[
4.262111696628212,
3.797773143572462,
4.967953043838786
],
[
4.0753952492906516,
1.6321073957180021,
6.8819918349576765
]
] |
[
[
4.539461367112823,
0,
2.387707690383033
],
[
1.64177711628233,
4.232171712485387,
2.387707690383033
],
[
0,
0,
5.5090194
]
] |
[
30,
78,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.034822
| 2.1396
| 0
| 148
| 148
|
[
"Zn",
"Pt",
"F"
] |
mp-22725
|
mp-22725
|
TiInCu2
|
# generated using pymatgen
data_TiInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42808793
_cell_length_b 4.42808793
_cell_length_c 4.42808793
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCu2
_chemical_formula_sum 'Ti1 In1 Cu2'
_cell_volume 61.39509979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26226201
_cell_length_b 6.26226201
_cell_length_c 6.26226201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCu2
_chemical_formula_sum 'Ti4 In4 Cu8'
_cell_volume 245.58039986
_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 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.556557758380832,
1.807759327446166,
4.428087929999999
],
[
0,
0,
0
],
[
3.8348366375712493,
2.711638991169249,
6.642131895
],
[
1.278278879190416,
0.9038796637230823,
2.214043964999999
]
] |
[
[
3.8348366375712493,
0,
2.2140439650000006
],
[
1.2782788791904165,
3.615518654892332,
2.2140439650000006
],
[
0,
0,
4.42808793
]
] |
[
22,
49,
29,
29
] |
[
1,
1,
1
] | -0.109212
| 0
| 0
| 225
| 225
|
[
"Ti",
"In",
"Cu"
] |
mp-753360
|
mp-753360
|
BiOF
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64413900
_cell_length_b 6.53816300
_cell_length_c 7.74926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 184.63379243
_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
Bi Bi0 1 0.75000000 0.20334700 0.09829100 1
Bi Bi1 1 0.25000000 0.29665300 0.59829100 1
Bi Bi2 1 0.75000000 0.70334700 0.40170900 1
Bi Bi3 1 0.25000000 0.79665300 0.90170900 1
O O4 1 0.75000000 0.00605500 0.86201500 1
O O5 1 0.25000000 0.49394500 0.36201500 1
O O6 1 0.75000000 0.50605500 0.63798500 1
O O7 1 0.25000000 0.99394500 0.13798500 1
F F8 1 0.75000000 0.14531400 0.41717300 1
F F9 1 0.25000000 0.35468600 0.91717300 1
F F10 1 0.75000000 0.64531400 0.08282700 1
F F11 1 0.25000000 0.85468600 0.58282700 1
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64413900
_cell_length_b 6.53816300
_cell_length_c 7.74926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 184.63379243
_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
Bi Bi0 1 0.75000000 0.70334700 0.59829100 1.0
Bi Bi1 1 0.25000000 0.79665300 0.09829100 1.0
Bi Bi2 1 0.75000000 0.20334700 0.90170900 1.0
Bi Bi3 1 0.25000000 0.29665300 0.40170900 1.0
O O4 1 0.75000000 0.50605500 0.36201500 1.0
O O5 1 0.25000000 0.99394500 0.86201500 1.0
O O6 1 0.75000000 0.00605500 0.13798500 1.0
O O7 1 0.25000000 0.49394500 0.63798500 1.0
F F8 1 0.75000000 0.64531400 0.91717300 1.0
F F9 1 0.25000000 0.85468600 0.41717300 1.0
F F10 1 0.75000000 0.14531400 0.58282700 1.0
F F11 1 0.25000000 0.35468600 0.08282700 1.0
|
[
[
2.7331042500000002,
1.329515831561,
0.7616830061150003
],
[
0.9110347499999999,
1.939565668439,
4.636315506115
],
[
2.73310425,
4.598597331561001,
3.1129494938850004
],
[
0.9110347499999997,
5.208647168439,
6.987581993885001
],
[
2.7331042500000002,
0.039588576965,
6.679982668975001
],
[
0.9110347499999998,
3.229492923035,
2.805350168975
],
[
2.7331042500000002,
3.3086700769650004,
4.943914831025001
],
[
0.9110347499999996,
6.4985744230349995,
1.0692823310250004
],
[
2.7331042500000002,
0.950086618182,
3.2327841278450005
],
[
0.9110347499999999,
2.318994881818,
7.107416627845001
],
[
2.73310425,
4.219168118182,
0.6418483721550005
],
[
0.9110347499999997,
5.5880763818179995,
4.516480872155
]
] |
[
[
3.644139,
0,
2.231391580999018e-16
],
[
-4.0034701951268283e-16,
6.538163,
4.0034701951268283e-16
],
[
0,
0,
7.749265
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.175367
| 3.1144
| 0.040589
| 62
| 62
|
[
"Bi",
"O",
"F"
] |
mp-21001
|
mp-21001
|
Y(GeRu)2
|
# generated using pymatgen
data_Y(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80437316
_cell_length_b 5.80437316
_cell_length_c 5.80437316
_cell_angle_alpha 136.81714064
_cell_angle_beta 136.81714064
_cell_angle_gamma 62.71952115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GeRu)2
_chemical_formula_sum 'Y1 Ge2 Ru2'
_cell_volume 90.44878112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63020700 0.63020700 0.00000000 1
Ge Ge2 1 0.36979300 0.36979300 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27185000
_cell_length_b 4.27185000
_cell_length_c 9.91290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(GeRu)2
_chemical_formula_sum 'Y2 Ge4 Ru4'
_cell_volume 180.89756195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86979300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63020700 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36979300 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13020700 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1111823769863682,
2.4723522540856293,
-0.4698039786033216
],
[
1.2388000525746623,
1.4507273913096603,
3.130219660042212
],
[
2.823546037548035,
0.9807699113488223,
1.3302078406017812
],
[
0.5264363920129962,
2.942309734046467,
1.3302078408371096
]
] |
[
[
3.972100860315555,
0,
-1.5719787395158837
],
[
-0.6221184307545233,
3.923079645395289,
-1.5719787390452264
],
[
0,
0,
5.804373160000001
]
] |
[
39,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.653742
| 0
| 0
| 139
| 139
|
[
"Ge",
"Ru",
"Y"
] |
mp-1216436
|
mp-1216436
|
V6GaGe
|
# generated using pymatgen
data_V6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77793700
_cell_length_b 4.77793700
_cell_length_c 4.77793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaGe
_chemical_formula_sum 'V6 Ga1 Ge1'
_cell_volume 109.07400427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75051700 1
V V1 1 0.50000000 0.24948300 0.00000000 1
V V2 1 0.75051700 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.24948300 1
V V4 1 0.50000000 0.75051700 0.00000000 1
V V5 1 0.24948300 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77793700
_cell_length_b 4.77793700
_cell_length_c 4.77793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaGe
_chemical_formula_sum 'V6 Ga1 Ge1'
_cell_volume 109.07400427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75051700 1.0
V V1 1 0.50000000 0.24948300 0.00000000 1.0
V V2 1 0.75051700 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.24948300 1.0
V V4 1 0.50000000 0.75051700 0.00000000 1.0
V V5 1 0.24948300 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4628213133944267e-16,
2.3889685,
3.585922943429
],
[
2.3889685,
1.192014056571,
2.1927194128535902e-16
],
[
3.585922943429,
0,
2.3889685
],
[
-1.4628213133944267e-16,
2.3889685,
1.192014056571
],
[
2.3889685,
3.585922943429,
3.6585658407241166e-16
],
[
1.192014056571,
0,
2.3889685
],
[
2.3889685,
2.3889685,
2.3889685000000003
],
[
0,
0,
0
]
] |
[
[
4.777937,
0,
2.9256426267888534e-16
],
[
-2.9256426267888534e-16,
4.777937,
2.9256426267888534e-16
],
[
0,
0,
4.777937
]
] |
[
23,
23,
23,
23,
23,
23,
31,
32
] |
[
1,
1,
1
] | -0.253163
| 0
| 0.001401
| 200
| 200
|
[
"Ga",
"Ge",
"V"
] |
mp-8613
|
mp-8613
|
MnPS3
|
# generated using pymatgen
data_MnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06739945
_cell_length_b 6.06742206
_cell_length_c 7.34592981
_cell_angle_alpha 97.81530306
_cell_angle_beta 97.81461866
_cell_angle_gamma 119.99367902
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPS3
_chemical_formula_sum 'Mn2 P2 S6'
_cell_volume 225.38809955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66723600 0.33272800 0.00000200 1
Mn Mn1 1 0.33280500 0.66720100 0.00000000 1
P P2 1 0.94846300 0.94847500 0.84391800 1
P P3 1 0.05152600 0.05153800 0.15607600 1
S S4 1 0.25084100 0.25084200 0.77184900 1
S S5 1 0.74915600 0.74917400 0.22815000 1
S S6 1 0.59925900 0.92497900 0.77158400 1
S S7 1 0.92494300 0.59927000 0.77157800 1
S S8 1 0.07504700 0.40075200 0.22842500 1
S S9 1 0.40072300 0.07504200 0.22841800 1
|
# generated using pymatgen
data_MnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06799044
_cell_length_b 10.50872900
_cell_length_c 7.34592981
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.77870227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPS3
_chemical_formula_sum 'Mn4 P4 S12'
_cell_volume 450.77619900
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.16727200 0.00000000 1.0
Mn Mn1 1 0.50000000 0.83272800 0.00000000 1.0
Mn Mn2 1 0.00000000 0.66727200 0.00000000 1.0
Mn Mn3 1 0.00000000 0.33272800 0.00000000 1.0
P P4 1 0.05151300 0.00000000 0.15608400 1.0
P P5 1 0.94848700 0.00000000 0.84391600 1.0
P P6 1 0.55151300 0.50000000 0.15608400 1.0
P P7 1 0.44848700 0.50000000 0.84391600 1.0
S S8 1 0.74914050 0.00000000 0.22815300 1.0
S S9 1 0.25085950 0.00000000 0.77184700 1.0
S S10 1 0.23786300 0.83715800 0.22841800 1.0
S S11 1 0.23786300 0.16284200 0.22841800 1.0
S S12 1 0.76213700 0.83715800 0.77158200 1.0
S S13 1 0.76213700 0.16284200 0.77158200 1.0
S S14 1 0.24914050 0.50000000 0.22815300 1.0
S S15 1 0.75085950 0.50000000 0.77184700 1.0
S S16 1 0.73786300 0.33715800 0.22841800 1.0
S S17 1 0.73786300 0.66284200 0.22841800 1.0
S S18 1 0.26213700 0.33715800 0.77158200 1.0
S S19 1 0.26213700 0.66284200 0.77158200 1.0
|
[
[
2.9545599746686357,
1.6985139097039403,
6.520861157075475
],
[
-0.11772688886102024,
3.405536620502579,
-0.8249942679174512
],
[
0.14610103032740526,
0.26305823756299374,
1.0615400573924598
],
[
2.6900620369779262,
4.841257714153379,
4.634412004671249
],
[
2.1248157810799975,
3.823902171148003,
0.4398521210446283
],
[
0.7113546513420441,
1.2803729464899305,
5.256072286311949
],
[
-0.821312008529793,
2.045486178458808,
1.2854308637740497
],
[
2.1705240003922626,
0.383110428173266,
1.2854299269877374
],
[
0.6655881421156853,
4.721200419283301,
4.41046427212456
],
[
3.657404763790717,
3.0588655030761984,
4.410463256424491
]
] |
[
[
6.011065156200433,
0,
-0.8250491755572449
],
[
-3.174789022368825,
5.104259804858518,
-0.8249742988799015
],
[
0,
0,
7.34592981
]
] |
[
25,
25,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.70805
| 0.2186
| 0
| 12
| 12
|
[
"Mn",
"P",
"S"
] |
mp-8924
|
mp-8924
|
Ba2LiFe2N3
|
# generated using pymatgen
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80630471
_cell_length_b 6.80630471
_cell_length_c 6.79779545
_cell_angle_alpha 89.15592796
_cell_angle_beta 89.15592796
_cell_angle_gamma 119.47094212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiFe2N3
_chemical_formula_sum 'Ba4 Li2 Fe4 N6'
_cell_volume 274.04796830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82612200 0.68071800 0.89935400 1
Ba Ba1 1 0.31928200 0.17387800 0.60064600 1
Ba Ba2 1 0.17387800 0.31928200 0.10064600 1
Ba Ba3 1 0.68071800 0.82612200 0.39935400 1
Li Li4 1 0.80700200 0.19299800 0.75000000 1
Li Li5 1 0.19299800 0.80700200 0.25000000 1
Fe Fe6 1 0.56791500 0.16080400 0.10125200 1
Fe Fe7 1 0.43208500 0.83919600 0.89874800 1
Fe Fe8 1 0.83919600 0.43208500 0.39874800 1
Fe Fe9 1 0.16080400 0.56791500 0.60125200 1
N N10 1 0.39670700 0.60329300 0.75000000 1
N N11 1 0.60329300 0.39670700 0.25000000 1
N N12 1 0.00714700 0.71202700 0.50449900 1
N N13 1 0.71202700 0.00714700 0.00449900 1
N N14 1 0.99285300 0.28797300 0.49550100 1
N N15 1 0.28797300 0.99285300 0.99550100 1
|
# generated using pymatgen
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86066000
_cell_length_b 11.75731600
_cell_length_c 6.79779545
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.67494731
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiFe2N3
_chemical_formula_sum 'Ba8 Li4 Fe8 N12'
_cell_volume 548.09593661
_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 0.24658000 0.92729800 0.89935400 1.0
Ba Ba1 1 0.75342000 0.92729800 0.60064600 1.0
Ba Ba2 1 0.75342000 0.07270200 0.10064600 1.0
Ba Ba3 1 0.24658000 0.07270200 0.39935400 1.0
Ba Ba4 1 0.74658000 0.42729800 0.89935400 1.0
Ba Ba5 1 0.25342000 0.42729800 0.60064600 1.0
Ba Ba6 1 0.25342000 0.57270200 0.10064600 1.0
Ba Ba7 1 0.74658000 0.57270200 0.39935400 1.0
Li Li8 1 0.50000000 0.69299800 0.75000000 1.0
Li Li9 1 0.50000000 0.30700200 0.25000000 1.0
Li Li10 1 0.00000000 0.19299800 0.75000000 1.0
Li Li11 1 0.00000000 0.80700200 0.25000000 1.0
Fe Fe12 1 0.63564050 0.79644450 0.10125200 1.0
Fe Fe13 1 0.36435950 0.20355550 0.89874800 1.0
Fe Fe14 1 0.36435950 0.79644450 0.39874800 1.0
Fe Fe15 1 0.63564050 0.20355550 0.60125200 1.0
Fe Fe16 1 0.13564050 0.29644450 0.10125200 1.0
Fe Fe17 1 0.86435950 0.70355550 0.89874800 1.0
Fe Fe18 1 0.86435950 0.29644450 0.39874800 1.0
Fe Fe19 1 0.13564050 0.70355550 0.60125200 1.0
N N20 1 0.50000000 0.10329300 0.75000000 1.0
N N21 1 0.50000000 0.89670700 0.25000000 1.0
N N22 1 0.64041300 0.35244000 0.50449900 1.0
N N23 1 0.64041300 0.64756000 0.00449900 1.0
N N24 1 0.35958700 0.64756000 0.49550100 1.0
N N25 1 0.35958700 0.35244000 0.99550100 1.0
N N26 1 0.00000000 0.60329300 0.75000000 1.0
N N27 1 0.00000000 0.39670700 0.25000000 1.0
N N28 1 0.14041300 0.85244000 0.50449900 1.0
N N29 1 0.14041300 0.14756000 0.00449900 1.0
N N30 1 0.85958700 0.14756000 0.49550100 1.0
N N31 1 0.85958700 0.85244000 0.99550100 1.0
|
[
[
0.5822538327533529,
4.032380163170121,
3.3333206341934485
],
[
2.6884181770492863,
1.0300039047178042,
1.5508947190978317
],
[
6.065193055917117,
1.8913359177475584,
0.02426366591243925
],
[
3.959028711621183,
4.893712176199875,
1.8066895810080565
],
[
1.6703898439491005,
1.1432653561849502,
4.82139716957353
],
[
4.977057044721369,
4.780450724732728,
-1.4638128694676407
],
[
6.084784078596187,
0.9525572406758864,
3.23693650487672
],
[
0.5626628100742835,
4.9711588402417926,
0.1206477952291681
],
[
4.022099967565609,
2.559548862823315,
4.204742880264231
],
[
2.6253469211048617,
3.364167218094363,
-0.8471585801583417
],
[
1.6090052306665166,
3.5737364456050686,
0.6548987380718297
],
[
5.038441658003952,
2.34997963531261,
2.7026855620340586
],
[
3.261421926264711,
4.217845789947572,
-2.3852543901077214
],
[
6.765408578418516,
0.04233679883031865,
4.722650566970209
],
[
3.386024962405758,
1.7058702909701065,
5.742838690213611
],
[
-0.11796168974804547,
5.88137928208736,
-1.3650662668643223
]
] |
[
[
6.797057810769409,
0,
-0.10014038695391139
],
[
-0.14961092209893836,
5.9237160809176785,
-3.3485800229401996
],
[
0,
0,
6.80630471
]
] |
[
56,
56,
56,
56,
3,
3,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.573432
| 0
| 0.014259
| 15
| 15
|
[
"Ba",
"Fe",
"Li",
"N"
] |
mp-22384
|
mp-22384
|
DyInPt
|
# generated using pymatgen
data_DyInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69411831
_cell_length_b 7.69411831
_cell_length_c 3.86524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt
_chemical_formula_sum 'Dy3 In3 Pt3'
_cell_volume 198.16402051
_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 0.59386500 0.00000000 0.50000000 1
Dy Dy1 1 0.40613500 0.40613500 0.50000000 1
Dy Dy2 1 0.00000000 0.59386500 0.50000000 1
In In3 1 0.73924500 0.73924500 0.00000000 1
In In4 1 0.00000000 0.26075500 0.00000000 1
In In5 1 0.26075500 0.00000000 0.00000000 1
Pt Pt6 1 0.33333300 0.66666700 0.00000000 1
Pt Pt7 1 0.66666700 0.33333300 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69411831
_cell_length_b 7.69411831
_cell_length_c 3.86524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt
_chemical_formula_sum 'Dy3 In3 Pt3'
_cell_volume 198.16402600
_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 0.59386500 0.00000000 0.50000000 1.0
Dy Dy1 1 0.40613500 0.40613500 0.50000000 1.0
Dy Dy2 1 0.00000000 0.59386500 0.50000000 1.0
In In3 1 0.73924500 0.73924500 0.00000000 1.0
In In4 1 0.00000000 0.26075500 0.00000000 1.0
In In5 1 0.26075500 0.00000000 0.00000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9326200000000011,
2.7062000522829734,
1.5624254936640336
],
[
1.9326200000000016,
3.9571016879831276,
-2.2846336041352036
],
[
1.9326200000000024,
6.6633017402661014,
0.7222087198651282
],
[
6.652096939213035e-16,
1.7374892452830863,
-1.0031398305107635
],
[
3.86524,
6.072635323400424e-17,
2.0062798199240506
],
[
1.885881153507523e-15,
4.925812494983013,
2.843919470283694
],
[
3.865240000000002,
4.442201160177402,
2.031313188822748e-7
],
[
8.50363615809609e-16,
2.221100580088701,
3.8470592565656614
],
[
1.93262,
0,
1.1833884484840788e-16
]
] |
[
[
3.86524,
0,
2.3667768969681576e-16
],
[
2.5510908474288267e-15,
6.6633017402661014,
-3.8470588503030223
],
[
0,
0,
7.694118310000001
]
] |
[
66,
66,
66,
49,
49,
49,
78,
78,
78
] |
[
1,
1,
1
] | -0.994087
| 0
| 0
| 189
| 189
|
[
"Dy",
"In",
"Pt"
] |
mp-1226497
|
mp-1226497
|
CePrO4
|
# generated using pymatgen
data_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80721005
_cell_length_b 6.80721005
_cell_length_c 6.80720979
_cell_angle_alpha 33.88115081
_cell_angle_beta 33.88115081
_cell_angle_gamma 33.88115254
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePrO4
_chemical_formula_sum 'Ce1 Pr1 O4'
_cell_volume 87.36326138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.63094700 0.63094700 0.63094700 1
O O3 1 0.11855800 0.11855800 0.11855800 1
O O4 1 0.88144200 0.88144200 0.88144200 1
O O5 1 0.36905300 0.36905300 0.36905300 1
|
# generated using pymatgen
data_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96696586
_cell_length_b 3.96696586
_cell_length_c 19.23102998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePrO4
_chemical_formula_sum 'Ce3 Pr3 O12'
_cell_volume 262.08978998
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Pr Pr3 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr4 1 1.00000000 1.00000000 0.50000000 1.0
Pr Pr5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.33333333 0.66666667 0.29761367 1.0
O O7 1 0.00000000 0.00000000 0.11855800 1.0
O O8 1 0.66666667 0.33333333 0.21477533 1.0
O O9 1 0.33333333 0.66666667 0.03571967 1.0
O O10 1 0.00000000 0.00000000 0.63094700 1.0
O O11 1 0.66666667 0.33333333 0.45189133 1.0
O O12 1 0.33333333 0.66666667 0.54810867 1.0
O O13 1 0.00000000 0.00000000 0.36905300 1.0
O O14 1 0.66666667 0.33333333 0.96428033 1.0
O O15 1 0.33333333 0.66666667 0.78522467 1.0
O O16 1 0.00000000 0.00000000 0.88144200 1.0
O O17 1 0.66666667 0.33333333 0.70238633 1.0
|
[
[
0,
0,
0
],
[
2.758101360358694,
1.6909761412749975,
4.559497985970624
],
[
3.4804315580284735,
2.133832646818072,
2.188068350023896
],
[
0.653989962162812,
0.40095749871456227,
4.66014300131013
],
[
4.862212758554575,
2.9809947838354325,
4.458852970631121
],
[
2.0357711626889143,
1.2481196357319233,
6.930927621917353
]
] |
[
[
3.7948291439922195,
0,
1.1558930909706238
],
[
1.7213735767251686,
3.381952282549995,
1.1558930909706238
],
[
0,
0,
6.80720979
]
] |
[
58,
59,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.463871
| 0
| 0.056652
| 166
| 166
|
[
"Ce",
"O",
"Pr"
] |
mp-17118
|
mp-17118
|
Y3Ge5
|
# generated using pymatgen
data_Y3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12045744
_cell_length_b 9.18651811
_cell_length_c 7.48837491
_cell_angle_alpha 82.98489274
_cell_angle_beta 55.07554627
_cell_angle_gamma 41.93956099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ge5
_chemical_formula_sum 'Y6 Ge10'
_cell_volume 348.92584012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74516500 0.75483500 0.74516500 1
Y Y1 1 0.49516500 0.50483500 0.49516500 1
Y Y2 1 0.15597200 0.18025800 0.85024400 1
Y Y3 1 0.85024400 0.81352600 0.15597200 1
Y Y4 1 0.43647400 0.39975600 0.06974200 1
Y Y5 1 0.06974200 0.09402800 0.43647400 1
Ge Ge6 1 0.40092800 0.72746900 0.89720100 1
Ge Ge7 1 0.89720100 0.97440200 0.40092800 1
Ge Ge8 1 0.27559800 0.35279900 0.52253100 1
Ge Ge9 1 0.52253100 0.84907200 0.27559800 1
Ge Ge10 1 0.66869600 0.50524700 0.99602900 1
Ge Ge11 1 0.99602900 0.83002700 0.66869600 1
Ge Ge12 1 0.94386400 0.05613600 0.94386400 1
Ge Ge13 1 0.19386400 0.30613600 0.19386400 1
Ge Ge14 1 0.74475300 0.58130400 0.41997300 1
Ge Ge15 1 0.41997300 0.25397100 0.74475300 1
|
# generated using pymatgen
data_Y3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79712000
_cell_length_b 13.80928800
_cell_length_c 17.43450199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ge5
_chemical_formula_sum 'Y24 Ge40'
_cell_volume 1395.70335869
_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
Y Y0 1 0.00000000 0.74516500 0.00000000 1.0
Y Y1 1 0.75000000 0.99516500 0.75000000 1.0
Y Y2 1 0.73474900 0.50310800 0.91811500 1.0
Y Y3 1 0.26525100 0.50310800 0.08188500 1.0
Y Y4 1 0.51525100 0.75310800 0.16811500 1.0
Y Y5 1 0.48474900 0.75310800 0.83188500 1.0
Y Y6 1 0.00000000 0.24516500 0.50000000 1.0
Y Y7 1 0.75000000 0.49516500 0.25000000 1.0
Y Y8 1 0.73474900 0.00310800 0.41811500 1.0
Y Y9 1 0.26525100 0.00310800 0.58188500 1.0
Y Y10 1 0.51525100 0.25310800 0.66811500 1.0
Y Y11 1 0.48474900 0.25310800 0.33188500 1.0
Y Y12 1 0.50000000 0.24516500 0.00000000 1.0
Y Y13 1 0.25000000 0.49516500 0.75000000 1.0
Y Y14 1 0.23474900 0.00310800 0.91811500 1.0
Y Y15 1 0.76525100 0.00310800 0.08188500 1.0
Y Y16 1 0.01525100 0.25310800 0.16811500 1.0
Y Y17 1 0.98474900 0.25310800 0.83188500 1.0
Y Y18 1 0.50000000 0.74516500 0.50000000 1.0
Y Y19 1 0.25000000 0.99516500 0.25000000 1.0
Y Y20 1 0.23474900 0.50310800 0.41811500 1.0
Y Y21 1 0.76525100 0.50310800 0.58188500 1.0
Y Y22 1 0.01525100 0.75310800 0.66811500 1.0
Y Y23 1 0.98474900 0.75310800 0.33188500 1.0
Ge Ge24 1 0.93766500 0.64906450 0.81419850 1.0
Ge Ge25 1 0.06233500 0.64906450 0.18580150 1.0
Ge Ge26 1 0.31233500 0.89906450 0.06419850 1.0
Ge Ge27 1 0.68766500 0.89906450 0.93580150 1.0
Ge Ge28 1 0.99936200 0.83236250 0.83697150 1.0
Ge Ge29 1 0.00063800 0.83236250 0.16302850 1.0
Ge Ge30 1 0.25000000 0.94386400 0.75000000 1.0
Ge Ge31 1 0.50000000 0.69386400 0.00000000 1.0
Ge Ge32 1 0.24936200 0.58236250 0.91302850 1.0
Ge Ge33 1 0.75063800 0.58236250 0.08697150 1.0
Ge Ge34 1 0.93766500 0.14906450 0.31419850 1.0
Ge Ge35 1 0.06233500 0.14906450 0.68580150 1.0
Ge Ge36 1 0.31233500 0.39906450 0.56419850 1.0
Ge Ge37 1 0.68766500 0.39906450 0.43580150 1.0
Ge Ge38 1 0.99936200 0.33236250 0.33697150 1.0
Ge Ge39 1 0.00063800 0.33236250 0.66302850 1.0
Ge Ge40 1 0.25000000 0.44386400 0.25000000 1.0
Ge Ge41 1 0.50000000 0.19386400 0.50000000 1.0
Ge Ge42 1 0.24936200 0.08236250 0.41302850 1.0
Ge Ge43 1 0.75063800 0.08236250 0.58697150 1.0
Ge Ge44 1 0.43766500 0.14906450 0.81419850 1.0
Ge Ge45 1 0.56233500 0.14906450 0.18580150 1.0
Ge Ge46 1 0.81233500 0.39906450 0.06419850 1.0
Ge Ge47 1 0.18766500 0.39906450 0.93580150 1.0
Ge Ge48 1 0.49936200 0.33236250 0.83697150 1.0
Ge Ge49 1 0.50063800 0.33236250 0.16302850 1.0
Ge Ge50 1 0.75000000 0.44386400 0.75000000 1.0
Ge Ge51 1 0.00000000 0.19386400 0.00000000 1.0
Ge Ge52 1 0.74936200 0.08236250 0.91302850 1.0
Ge Ge53 1 0.25063800 0.08236250 0.08697150 1.0
Ge Ge54 1 0.43766500 0.64906450 0.31419850 1.0
Ge Ge55 1 0.56233500 0.64906450 0.68580150 1.0
Ge Ge56 1 0.81233500 0.89906450 0.56419850 1.0
Ge Ge57 1 0.18766500 0.89906450 0.43580150 1.0
Ge Ge58 1 0.49936200 0.83236250 0.33697150 1.0
Ge Ge59 1 0.50063800 0.83236250 0.66302850 1.0
Ge Ge60 1 0.75000000 0.94386400 0.25000000 1.0
Ge Ge61 1 0.00000000 0.69386400 0.50000000 1.0
Ge Ge62 1 0.74936200 0.58236250 0.41302850 1.0
Ge Ge63 1 0.25063800 0.58236250 0.58697150 1.0
|
[
[
2.7504953166363357,
3.5190899062977845,
5.507822111042858
],
[
2.750495316131711,
0.06676790745757098,
0.9145630550996563
],
[
3.759189965396966,
6.861724730590849,
7.347697720926163
],
[
7.242791301096799,
6.861724730590849,
5.497072612487666
],
[
6.341894064749588,
3.409402731750634,
3.6132097154585203
],
[
4.660087200734924,
3.409402731750634,
9.231560616765702
],
[
2.071307256934376,
4.846169387295963,
8.695724001878677
],
[
3.4296833767262562,
4.846169387295963,
2.3199202206643235
],
[
1.3854987543079005,
1.3938473884557476,
3.874427793779797
],
[
4.11549187834348,
1.3938473884557476,
7.141216427573595
],
[
1.8571866971949234,
2.3149545163223073,
8.206117942860272
],
[
3.643798434735099,
2.3149545163223073,
2.809533636202517
],
[
5.5009906323572135,
0.7751981909075781,
1.8291261103098655
],
[
5.50099063286184,
4.227520189747792,
6.422385166253065
],
[
6.401321266894368,
5.767269610518524,
8.319683269321509
],
[
4.600665500270075,
5.767269610518524,
4.525079706323194
]
] |
[
[
5.500990632243903,
0,
1.8291261101763059
],
[
2.7504953171312043,
6.904643997680429,
0.9145630562777617
],
[
0,
0,
9.18651811069679
]
] |
[
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.721182
| 0
| 0
| 43
| 43
|
[
"Ge",
"Y"
] |
mp-1221901
|
mp-1221901
|
Mn2In2CuPd3
|
# generated using pymatgen
data_Mn2In2CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83467625
_cell_length_b 7.83467625
_cell_length_c 7.83467672
_cell_angle_alpha 33.33774720
_cell_angle_beta 33.33774720
_cell_angle_gamma 33.33775368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2In2CuPd3
_chemical_formula_sum 'Mn2 In2 Cu1 Pd3'
_cell_volume 129.33055640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25072600 0.25072600 0.25072600 1
Mn Mn1 1 0.74936100 0.74936100 0.74936100 1
In In2 1 0.99904200 0.99904200 0.99904200 1
In In3 1 0.50084400 0.50084400 0.50084400 1
Cu Cu4 1 0.62511200 0.62511200 0.62511200 1
Pd Pd5 1 0.12488900 0.12488900 0.12488900 1
Pd Pd6 1 0.87514600 0.87514600 0.87514600 1
Pd Pd7 1 0.37487800 0.37487800 0.37487800 1
|
# generated using pymatgen
data_Mn2In2CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49459964
_cell_length_b 4.49459964
_cell_length_c 22.17735591
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2In2CuPd3
_chemical_formula_sum 'Mn6 In6 Cu3 Pd9'
_cell_volume 387.99168938
_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 0.00000000 0.00000000 0.25072600 1.0
Mn Mn1 1 0.66666667 0.33333333 0.08269433 1.0
Mn Mn2 1 0.66666667 0.33333333 0.58405933 1.0
Mn Mn3 1 0.33333333 0.66666667 0.41602767 1.0
Mn Mn4 1 0.33333333 0.66666667 0.91739267 1.0
Mn Mn5 1 0.00000000 0.00000000 0.74936100 1.0
In In6 1 0.66666667 0.33333333 0.33237533 1.0
In In7 1 0.33333333 0.66666667 0.16751067 1.0
In In8 1 0.33333333 0.66666667 0.66570867 1.0
In In9 1 0.00000000 0.00000000 0.50084400 1.0
In In10 1 0.00000000 0.00000000 0.99904200 1.0
In In11 1 0.66666667 0.33333333 0.83417733 1.0
Cu Cu12 1 0.33333333 0.66666667 0.29177867 1.0
Cu Cu13 1 0.00000000 0.00000000 0.62511200 1.0
Cu Cu14 1 0.66666667 0.33333333 0.95844533 1.0
Pd Pd15 1 0.00000000 0.00000000 0.12488900 1.0
Pd Pd16 1 0.66666667 0.33333333 0.20847933 1.0
Pd Pd17 1 0.33333333 0.66666667 0.04154467 1.0
Pd Pd18 1 0.66666667 0.33333333 0.45822233 1.0
Pd Pd19 1 0.33333333 0.66666667 0.54181267 1.0
Pd Pd20 1 0.00000000 0.00000000 0.37487800 1.0
Pd Pd21 1 0.33333333 0.66666667 0.79155567 1.0
Pd Pd22 1 0.00000000 0.00000000 0.87514600 1.0
Pd Pd23 1 0.66666667 0.33333333 0.70821133 1.0
|
[
[
1.5709439540678667,
0.9612419711657582,
2.5880931616362552
],
[
4.695181721737078,
2.87292600190943,
7.823226805425626
],
[
6.259578144108985,
3.830161616096381,
2.598510463938033
],
[
3.1380784351489934,
1.9201529709983924,
5.188909067636817
],
[
3.916689601458453,
2.396575907880991,
2.588530783650529
],
[
0.7825020918436133,
0.47880374806330567,
5.221303659286353
],
[
5.483297773771676,
3.3551648656215494,
5.1911044372277395
],
[
2.3488283130311722,
1.4372201832545373,
7.824818963351052
]
] |
[
[
4.305729190629816,
0,
1.289231885668848
],
[
1.9598513796655121,
3.8338344294798232,
1.289231885668848
],
[
0,
0,
7.83467672
]
] |
[
25,
25,
49,
49,
29,
46,
46,
46
] |
[
1,
1,
1
] | -0.273277
| 0
| 0.049387
| 160
| 160
|
[
"Cu",
"In",
"Mn",
"Pd"
] |
mp-1105944
|
mp-1105944
|
HS2N(O2F)2
|
# generated using pymatgen
data_HS2N(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97841700
_cell_length_b 5.29680200
_cell_length_c 6.92635529
_cell_angle_alpha 79.63596661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HS2N(O2F)2
_chemical_formula_sum 'H2 S4 N2 O8 F4'
_cell_volume 287.93277684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.00435700 0.04139300 0.22012000 1
H H1 1 0.50435700 0.95860700 0.77988000 1
S S2 1 0.93231400 0.67642800 0.10484400 1
S S3 1 0.43231400 0.32357200 0.89515600 1
S S4 1 0.20969200 0.77101400 0.36658700 1
S S5 1 0.70969200 0.22898600 0.63341300 1
N N6 1 0.02835100 0.84691900 0.24856800 1
N N7 1 0.52835100 0.15308100 0.75143200 1
O O8 1 0.77606300 0.79761000 0.05105000 1
O O9 1 0.27606300 0.20239000 0.94895000 1
O O10 1 0.94953800 0.41115600 0.18648200 1
O O11 1 0.44953800 0.58884400 0.81351800 1
O O12 1 0.31886500 0.63705100 0.25812600 1
O O13 1 0.81886500 0.36294900 0.74187400 1
O O14 1 0.25617100 0.99060800 0.44517100 1
O O15 1 0.75617100 0.00939200 0.55482900 1
F F16 1 0.04686500 0.72656800 0.91492300 1
F F17 1 0.54686500 0.27343200 0.08507700 1
F F18 1 0.14098300 0.56393200 0.54262700 1
F F19 1 0.64098300 0.43606800 0.45737300 1
|
# generated using pymatgen
data_HS2N(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29680200
_cell_length_b 7.97841700
_cell_length_c 6.92635529
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.36403339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HS2N(O2F)2
_chemical_formula_sum 'H2 S4 N2 O8 F4'
_cell_volume 287.93277687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.95860700 0.99564300 0.22012000 1.0
H H1 1 0.04139300 0.49564300 0.77988000 1.0
S S2 1 0.32357200 0.06768600 0.10484400 1.0
S S3 1 0.67642800 0.56768600 0.89515600 1.0
S S4 1 0.22898600 0.79030800 0.36658700 1.0
S S5 1 0.77101400 0.29030800 0.63341300 1.0
N N6 1 0.15308100 0.97164900 0.24856800 1.0
N N7 1 0.84691900 0.47164900 0.75143200 1.0
O O8 1 0.20239000 0.22393700 0.05105000 1.0
O O9 1 0.79761000 0.72393700 0.94895000 1.0
O O10 1 0.58884400 0.05046200 0.18648200 1.0
O O11 1 0.41115600 0.55046200 0.81351800 1.0
O O12 1 0.36294900 0.68113500 0.25812600 1.0
O O13 1 0.63705100 0.18113500 0.74187400 1.0
O O14 1 0.00939200 0.74382900 0.44517100 1.0
O O15 1 0.99060800 0.24382900 0.55482900 1.0
F F16 1 0.27343200 0.95313500 0.91492300 1.0
F F17 1 0.72656800 0.45313500 0.08507700 1.0
F F18 1 0.43606800 0.85901700 0.54262700 1.0
F F19 1 0.56393200 0.35901700 0.45737300 1.0
|
[
[
4.803268087343968,
1.499754382018268,
7.943655037131001
],
[
-0.7525290869352438,
5.31359461860988,
3.954446537131
],
[
1.583254587614852,
0.7143387626218576,
0.5400271330620003
],
[
2.467484412793872,
6.09901023800629,
4.529235633062001
],
[
0.7561030059408326,
2.4976851700932707,
6.305406782436001
],
[
3.2946359944678907,
4.315663830534877,
2.316198282436001
],
[
0.5011083592795958,
1.6935805343881378,
7.752220899633
],
[
3.549630641129128,
5.119768466240011,
3.7630123996330007
],
[
1.008408240650865,
0.3478214664820669,
1.7866627677289997
],
[
3.0423307597578586,
6.465527534146081,
5.775871267729001
],
[
2.886621756598219,
1.270566948335138,
0.40260687865400036
],
[
1.1641172438105043,
5.542782052293009,
4.391815378654001
],
[
1.600827731265502,
1.7587025241361414,
5.434379063295001
],
[
2.4499112691432217,
5.054646476492008,
1.445170563295
],
[
-0.5049635472070485,
3.0331053879586336,
5.934577938693001
],
[
4.5557025476157715,
3.7802436126695147,
1.9453694386930003
],
[
0.3082634666889517,
6.233689707701706,
7.604508487295001
],
[
3.742475533719773,
0.579659292926441,
3.6152999872950002
],
[
1.6336184272567849,
3.6971071281638506,
6.853595836089001
],
[
2.417120573151939,
3.1162418724642977,
2.864387336089
]
] |
[
[
5.296802,
0,
3.243355807508649e-16
],
[
-1.2460629995912753,
6.813349000628148,
4.2411694178279186e-16
],
[
0,
0,
7.978417
]
] |
[
1,
1,
16,
16,
16,
16,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.57556
| 5.8193
| 0.076709
| 4
| 4
|
[
"F",
"H",
"N",
"O",
"S"
] |
mp-13182
|
mp-13182
|
Li2TiGeO5
|
# generated using pymatgen
data_Li2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65929700
_cell_length_b 6.65929700
_cell_length_c 4.55250100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiGeO5
_chemical_formula_sum 'Li4 Ti2 Ge2 O10'
_cell_volume 201.88628617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Li Li1 1 0.25000000 0.25000000 0.50000000 1
Li Li2 1 0.25000000 0.75000000 0.50000000 1
Li Li3 1 0.75000000 0.75000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.10436300 1
Ti Ti5 1 0.50000000 0.00000000 0.89563700 1
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.71356800 0.76850000 1
O O9 1 0.50000000 0.28643200 0.76850000 1
O O10 1 0.50000000 0.00000000 0.27260700 1
O O11 1 0.00000000 0.50000000 0.72739300 1
O O12 1 0.71356800 0.50000000 0.23150000 1
O O13 1 0.00000000 0.78643200 0.23150000 1
O O14 1 0.00000000 0.21356800 0.23150000 1
O O15 1 0.28643200 0.50000000 0.23150000 1
O O16 1 0.78643200 0.00000000 0.76850000 1
O O17 1 0.21356800 0.00000000 0.76850000 1
|
# generated using pymatgen
data_Li2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65929700
_cell_length_b 6.65929700
_cell_length_c 4.55250100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiGeO5
_chemical_formula_sum 'Li4 Ti2 Ge2 O10'
_cell_volume 201.88628617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1.0
Li Li1 1 0.25000000 0.25000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.75000000 0.75000000 0.50000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.10436300 1.0
Ti Ti5 1 0.00000000 0.50000000 0.89563700 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.71356800 0.50000000 0.76850000 1.0
O O9 1 0.28643200 0.50000000 0.76850000 1.0
O O10 1 0.00000000 0.50000000 0.27260700 1.0
O O11 1 0.50000000 0.00000000 0.72739300 1.0
O O12 1 0.50000000 0.71356800 0.23150000 1.0
O O13 1 0.78643200 0.00000000 0.23150000 1.0
O O14 1 0.21356800 0.00000000 0.23150000 1.0
O O15 1 0.50000000 0.28643200 0.23150000 1.0
O O16 1 0.00000000 0.78643200 0.76850000 1.0
O O17 1 0.00000000 0.21356800 0.76850000 1.0
|
[
[
2.2762504999999997,
4.99447275,
1.6648242500000001
],
[
2.2762504999999997,
1.66482425,
1.66482425
],
[
2.2762505,
1.66482425,
4.99447275
],
[
2.2762504999999993,
4.99447275,
4.99447275
],
[
0.47511266186299955,
6.659297,
3.3296485
],
[
4.077388338137,
3.3296484999999993,
4.535501977495504e-16
],
[
-2.038821688905393e-16,
3.3296485,
3.3296485
],
[
0,
0,
0
],
[
3.4985970184999995,
3.3296484999999993,
4.751861241696
],
[
3.4985970185,
3.3296484999999993,
1.9074357583040005
],
[
1.2410436401069997,
3.3296484999999993,
2.7987417496350013e-16
],
[
3.3114573598929993,
6.659297,
3.3296485000000002
],
[
1.0539039815,
4.751861241696,
3.3296485
],
[
1.0539039814999995,
6.659297,
5.237084258304
],
[
1.0539039814999995,
6.659297,
1.4222127416960002
],
[
1.0539039814999998,
1.907435758304,
3.3296485
],
[
3.4985970184999995,
5.237084258303999,
5.349062057004741e-16
],
[
3.4985970185,
1.4222127416959998,
3.013126961018543e-16
]
] |
[
[
4.552501,
0,
2.7876028888825627e-16
],
[
-4.077643377810786e-16,
6.659297,
4.077643377810786e-16
],
[
0,
0,
6.659297
]
] |
[
3,
3,
3,
3,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.715895
| 3.6062
| 0
| 129
| 129
|
[
"Ge",
"Li",
"O",
"Ti"
] |
mp-1216430
|
mp-1216430
|
V6SiSn
|
# generated using pymatgen
data_V6SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84271600
_cell_length_b 4.84271600
_cell_length_c 4.84271600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiSn
_chemical_formula_sum 'V6 Si1 Sn1'
_cell_volume 113.57088292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.73461700 1
V V1 1 0.50000000 0.26538300 0.00000000 1
V V2 1 0.73461700 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.26538300 1
V V4 1 0.50000000 0.73461700 0.00000000 1
V V5 1 0.26538300 0.00000000 0.50000000 1
Si Si6 1 0.50000000 0.50000000 0.50000000 1
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V6SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84271600
_cell_length_b 4.84271600
_cell_length_c 4.84271600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiSn
_chemical_formula_sum 'V6 Si1 Sn1'
_cell_volume 113.57088292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.73461700 1.0
V V1 1 0.50000000 0.26538300 0.00000000 1.0
V V2 1 0.73461700 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.26538300 1.0
V V4 1 0.50000000 0.73461700 0.00000000 1.0
V V5 1 0.26538300 0.00000000 0.50000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4826541621449185e-16,
2.421358,
3.5575414997720003
],
[
2.421358,
1.285174500228,
2.269596581169928e-16
],
[
3.557541499772,
0,
2.421358
],
[
-1.4826541621449185e-16,
2.421358,
1.2851745002280002
],
[
2.421358,
3.557541499772,
3.6610200674097456e-16
],
[
1.285174500228,
0,
2.421358
],
[
2.421358,
2.421358,
2.4213580000000006
],
[
0,
0,
0
]
] |
[
[
4.842716,
0,
2.965308324289837e-16
],
[
-2.965308324289837e-16,
4.842716,
2.965308324289837e-16
],
[
0,
0,
4.842716
]
] |
[
23,
23,
23,
23,
23,
23,
14,
50
] |
[
1,
1,
1
] | -0.239781
| 0
| 0.015376
| 200
| 200
|
[
"Si",
"Sn",
"V"
] |
mp-1227746
|
mp-1227746
|
BaSr3Zr2Ti2O12
|
# generated using pymatgen
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03140278
_cell_length_b 10.03140278
_cell_length_c 10.03140280
_cell_angle_alpha 33.46883168
_cell_angle_beta 33.46883168
_cell_angle_gamma 33.46883151
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Zr2Ti2O12
_chemical_formula_sum 'Ba1 Sr3 Zr2 Ti2 O12'
_cell_volume 273.41952180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37776000 0.37776000 0.37776000 1
Sr Sr1 1 0.12509800 0.12509800 0.12509800 1
Sr Sr2 1 0.87121500 0.87121500 0.87121500 1
Sr Sr3 1 0.62437200 0.62437200 0.62437200 1
Zr Zr4 1 0.24734900 0.24734900 0.24734900 1
Zr Zr5 1 0.00178200 0.00178200 0.00178200 1
Ti Ti6 1 0.75252900 0.75252900 0.75252900 1
Ti Ti7 1 0.49869000 0.49869000 0.49869000 1
O O8 1 0.39001000 0.87239100 0.87239100 1
O O9 1 0.12247000 0.62763800 0.62763800 1
O O10 1 0.85904500 0.37765100 0.37765100 1
O O11 1 0.62643800 0.12239100 0.12239100 1
O O12 1 0.62763800 0.62763800 0.12247000 1
O O13 1 0.37765100 0.37765100 0.85904500 1
O O14 1 0.12239100 0.12239100 0.62643800 1
O O15 1 0.87239100 0.87239100 0.39001000 1
O O16 1 0.62763800 0.12247000 0.62763800 1
O O17 1 0.37765100 0.85904500 0.37765100 1
O O18 1 0.12239100 0.62643800 0.12239100 1
O O19 1 0.87239100 0.39001000 0.87239100 1
|
# generated using pymatgen
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77680002
_cell_length_b 5.77680002
_cell_length_c 28.38216203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Zr2Ti2O12
_chemical_formula_sum 'Ba3 Sr9 Zr6 Ti6 O36'
_cell_volume 820.25856368
_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
Ba Ba0 1 0.33333333 0.66666667 0.28890667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.62224000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.95557333 1.0
Sr Sr3 1 0.66666667 0.33333333 0.20823533 1.0
Sr Sr4 1 0.00000000 0.00000000 0.12878500 1.0
Sr Sr5 1 0.33333333 0.66666667 0.04229467 1.0
Sr Sr6 1 0.33333333 0.66666667 0.54156867 1.0
Sr Sr7 1 0.66666667 0.33333333 0.46211833 1.0
Sr Sr8 1 0.00000000 0.00000000 0.37562800 1.0
Sr Sr9 1 0.00000000 0.00000000 0.87490200 1.0
Sr Sr10 1 0.33333333 0.66666667 0.79545167 1.0
Sr Sr11 1 0.66666667 0.33333333 0.70896133 1.0
Zr Zr12 1 0.66666667 0.33333333 0.08598433 1.0
Zr Zr13 1 0.66666667 0.33333333 0.33155133 1.0
Zr Zr14 1 0.33333333 0.66666667 0.41931767 1.0
Zr Zr15 1 0.33333333 0.66666667 0.66488467 1.0
Zr Zr16 1 0.00000000 0.00000000 0.75265100 1.0
Zr Zr17 1 0.00000000 0.00000000 0.99821800 1.0
Ti Ti18 1 0.00000000 0.00000000 0.24747100 1.0
Ti Ti19 1 0.33333333 0.66666667 0.16797667 1.0
Ti Ti20 1 0.66666667 0.33333333 0.58080433 1.0
Ti Ti21 1 0.00000000 0.00000000 0.50131000 1.0
Ti Ti22 1 0.33333333 0.66666667 0.91413767 1.0
Ti Ti23 1 0.66666667 0.33333333 0.83464333 1.0
O O24 1 0.83920633 0.67841267 0.28840267 1.0
O O25 1 0.16494400 0.32988800 0.20741800 1.0
O O26 1 0.49379800 0.98759600 0.12855100 1.0
O O27 1 0.83468233 0.66936467 0.04292667 1.0
O O28 1 0.67011200 0.83505600 0.20741800 1.0
O O29 1 0.01240400 0.50620200 0.12855100 1.0
O O30 1 0.33063533 0.16531767 0.04292667 1.0
O O31 1 0.32158733 0.16079367 0.28840267 1.0
O O32 1 0.16494400 0.83505600 0.20741800 1.0
O O33 1 0.49379800 0.50620200 0.12855100 1.0
O O34 1 0.83468233 0.16531767 0.04292667 1.0
O O35 1 0.83920633 0.16079367 0.28840267 1.0
O O36 1 0.50587300 0.01174600 0.62173600 1.0
O O37 1 0.83161067 0.66322133 0.54075133 1.0
O O38 1 0.16046467 0.32092933 0.46188433 1.0
O O39 1 0.50134900 0.00269800 0.37626000 1.0
O O40 1 0.33677867 0.16838933 0.54075133 1.0
O O41 1 0.67907067 0.83953533 0.46188433 1.0
O O42 1 0.99730200 0.49865100 0.37626000 1.0
O O43 1 0.98825400 0.49412700 0.62173600 1.0
O O44 1 0.83161067 0.16838933 0.54075133 1.0
O O45 1 0.16046467 0.83953533 0.46188433 1.0
O O46 1 0.50134900 0.49865100 0.37626000 1.0
O O47 1 0.50587300 0.49412700 0.62173600 1.0
O O48 1 0.17253967 0.34507933 0.95506933 1.0
O O49 1 0.49827733 0.99655467 0.87408467 1.0
O O50 1 0.82713133 0.65426267 0.79521767 1.0
O O51 1 0.16801567 0.33603133 0.70959333 1.0
O O52 1 0.00344533 0.50172267 0.87408467 1.0
O O53 1 0.34573733 0.17286867 0.79521767 1.0
O O54 1 0.66396867 0.83198433 0.70959333 1.0
O O55 1 0.65492067 0.82746033 0.95506933 1.0
O O56 1 0.49827733 0.50172267 0.87408467 1.0
O O57 1 0.82713133 0.17286867 0.79521767 1.0
O O58 1 0.16801567 0.83198433 0.70959333 1.0
O O59 1 0.17253967 0.82746033 0.95506933 1.0
|
[
[
3.0402758118205804,
1.8611861094428364,
9.9511097943866
],
[
1.0068096767977843,
0.6163454572190806,
6.682840427354339
],
[
7.01168438001712,
4.292390026308344,
6.773949343224588
],
[
5.025050532555166,
3.0762190108138574,
3.3499198165860564
],
[
1.9907062202933314,
1.2186640273839902,
3.4104851649336374
],
[
0.014341834753982093,
0.00877973752389648,
9.983703091387117
],
[
6.056479554197189,
3.707635858092197,
9.950878420906271
],
[
4.013540725849231,
2.456996243429818,
6.714114416970174
],
[
5.807470344437277,
1.9215406462934155,
10.77906159531973
],
[
3.7803246934541748,
0.6033975614767688,
7.489770840407999
],
[
4.250593933741796,
4.232429641535156,
5.925695876160337
],
[
2.2532139868276206,
3.086397988212493,
2.5374069535328725
],
[
5.05133584810315,
3.0923102693733666,
8.330040807979422
],
[
3.039398561546628,
1.8606490772373903,
5.124970333827734
],
[
0.9850232869666792,
0.6030083363003446,
1.6990015985925906
],
[
7.021149025174631,
4.298184061846001,
11.58142886170848
],
[
2.256670246860079,
3.0923102693733666,
7.489770840407999
],
[
5.702542807509963,
1.8606490772373905,
5.925695876160337
],
[
3.7734873470610752,
0.6030083363003449,
2.5374069535328734
],
[
4.352544546281997,
4.298184061846,
10.77906159531973
]
] |
[
[
5.532150890878026,
0,
1.6633475746116564
],
[
2.516016760065909,
4.926900967394208,
1.6633475746116564
],
[
0,
0,
10.0314028
]
] |
[
56,
38,
38,
38,
40,
40,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.562852
| 2.212
| 0.038626
| 160
| 160
|
[
"Ba",
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1184995
|
mp-1184995
|
La3Cd
|
# generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08167400
_cell_length_b 5.08167400
_cell_length_c 5.08167400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La3 Cd1'
_cell_volume 131.22615445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08167400
_cell_length_b 5.08167400
_cell_length_c 5.08167400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La3 Cd1'
_cell_volume 131.22615445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5558139496025815e-16,
2.540837,
2.540837
],
[
2.540837,
0,
2.540837
],
[
2.540837,
2.540837,
3.111627899205163e-16
],
[
0,
0,
0
]
] |
[
[
5.081674,
0,
3.111627899205163e-16
],
[
-3.111627899205163e-16,
5.081674,
3.111627899205163e-16
],
[
0,
0,
5.081674
]
] |
[
57,
57,
57,
48
] |
[
1,
1,
1
] | -0.12155
| 0
| 0.040731
| 221
| 221
|
[
"Cd",
"La"
] |
mp-1225872
|
mp-1225872
|
Er4NiSn8
|
# generated using pymatgen
data_Er4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39037500
_cell_length_b 4.38600600
_cell_length_c 16.91011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4NiSn8
_chemical_formula_sum 'Er4 Ni1 Sn8'
_cell_volume 325.62476329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 0.09555000 1
Er Er1 1 0.25000000 0.50000000 0.60193800 1
Er Er2 1 0.75000000 0.50000000 0.39599400 1
Er Er3 1 0.75000000 0.00000000 0.89884200 1
Ni Ni4 1 0.25000000 0.00000000 0.30915500 1
Sn Sn5 1 0.25000000 0.50000000 0.23364800 1
Sn Sn6 1 0.25000000 0.00000000 0.74501400 1
Sn Sn7 1 0.75000000 0.00000000 0.23543700 1
Sn Sn8 1 0.75000000 0.50000000 0.75473100 1
Sn Sn9 1 0.25000000 0.00000000 0.45464500 1
Sn Sn10 1 0.25000000 0.50000000 0.93417200 1
Sn Sn11 1 0.75000000 0.50000000 0.05707000 1
Sn Sn12 1 0.75000000 0.00000000 0.57180300 1
|
# generated using pymatgen
data_Er4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38600600
_cell_length_b 4.39037500
_cell_length_c 16.91011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4NiSn8
_chemical_formula_sum 'Er4 Ni1 Sn8'
_cell_volume 325.62476329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90445000 1.0
Er Er1 1 0.50000000 0.00000000 0.39806200 1.0
Er Er2 1 0.50000000 0.50000000 0.60400600 1.0
Er Er3 1 0.00000000 0.50000000 0.10115800 1.0
Ni Ni4 1 0.00000000 0.00000000 0.69084500 1.0
Sn Sn5 1 0.50000000 0.00000000 0.76635200 1.0
Sn Sn6 1 0.00000000 0.00000000 0.25498600 1.0
Sn Sn7 1 0.00000000 0.50000000 0.76456300 1.0
Sn Sn8 1 0.50000000 0.50000000 0.24526900 1.0
Sn Sn9 1 0.00000000 0.00000000 0.54535500 1.0
Sn Sn10 1 0.50000000 0.00000000 0.06582800 1.0
Sn Sn11 1 0.50000000 0.50000000 0.94293000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.42819700 1.0
|
[
[
-2.0162470090524602e-16,
3.29278125,
15.2943544162
],
[
2.193003,
3.29278125,
6.7312745951920006
],
[
2.193003,
1.09759375,
10.213811524696
],
[
-6.720823363508201e-17,
1.09759375,
1.7105935143280013
],
[
-2.0162470090524602e-16,
3.29278125,
11.68226908802
],
[
2.193003,
3.29278125,
12.959101216832
],
[
-2.0162470090524602e-16,
3.29278125,
4.311842838376001
],
[
-6.720823363508201e-17,
1.09759375,
12.928849019307998
],
[
2.193003,
1.09759375,
4.147527241204001
],
[
-2.0162470090524602e-16,
3.29278125,
9.22201631118
],
[
2.193003,
3.29278125,
1.113159116048
],
[
2.193003,
1.09759375,
15.94505567988
],
[
-6.720823363508201e-17,
1.09759375,
7.240860940852
]
] |
[
[
4.386006,
0,
2.685654104470543e-16
],
[
-2.6883293454032803e-16,
4.390375,
2.6883293454032803e-16
],
[
0,
0,
16.910116
]
] |
[
68,
68,
68,
68,
28,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.523904
| 0
| 0.034298
| 25
| 25
|
[
"Er",
"Ni",
"Sn"
] |
mp-12181
|
mp-12181
|
BaSnS2
|
# generated using pymatgen
data_BaSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51821300
_cell_length_b 6.18913900
_cell_length_c 6.35582889
_cell_angle_alpha 85.27534390
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnS2
_chemical_formula_sum 'Ba4 Sn4 S8'
_cell_volume 490.75704112
_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 0.87673400 0.04605000 0.24217000 1
Ba Ba1 1 0.37673400 0.95395000 0.25783000 1
Ba Ba2 1 0.12326600 0.95395000 0.75783000 1
Ba Ba3 1 0.62326600 0.04605000 0.74217000 1
Sn Sn4 1 0.86755300 0.52434600 0.71945300 1
Sn Sn5 1 0.13244700 0.47565400 0.28054700 1
Sn Sn6 1 0.36755300 0.47565400 0.78054700 1
Sn Sn7 1 0.63244700 0.52434600 0.21945300 1
S S8 1 0.83701300 0.55241000 0.12730500 1
S S9 1 0.33701300 0.44759000 0.37269500 1
S S10 1 0.16298700 0.44759000 0.87269500 1
S S11 1 0.66298700 0.55241000 0.62730500 1
S S12 1 0.62312800 0.10557300 0.23839100 1
S S13 1 0.87687200 0.10557300 0.73839100 1
S S14 1 0.37687200 0.89442700 0.76160900 1
S S15 1 0.12312800 0.89442700 0.26160900 1
|
# generated using pymatgen
data_BaSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18913900
_cell_length_b 12.51821300
_cell_length_c 6.35582889
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.72465610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnS2
_chemical_formula_sum 'Ba4 Sn4 S8'
_cell_volume 490.75704105
_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 0.95395000 0.12326600 0.24217000 1.0
Ba Ba1 1 0.04605000 0.62326600 0.25783000 1.0
Ba Ba2 1 0.04605000 0.87673400 0.75783000 1.0
Ba Ba3 1 0.95395000 0.37673400 0.74217000 1.0
Sn Sn4 1 0.47565400 0.13244700 0.71945300 1.0
Sn Sn5 1 0.52434600 0.86755300 0.28054700 1.0
Sn Sn6 1 0.52434600 0.63244700 0.78054700 1.0
Sn Sn7 1 0.47565400 0.36755300 0.21945300 1.0
S S8 1 0.44759000 0.16298700 0.12730500 1.0
S S9 1 0.55241000 0.66298700 0.37269500 1.0
S S10 1 0.55241000 0.83701300 0.87269500 1.0
S S11 1 0.44759000 0.33701300 0.62730500 1.0
S S12 1 0.89442700 0.37687200 0.23839100 1.0
S S13 1 0.89442700 0.12312800 0.73839100 1.0
S S14 1 0.10557300 0.62312800 0.76160900 1.0
S S15 1 0.10557300 0.87687200 0.26160900 1.0
|
[
[
5.777350005937908,
1.533960963218043,
1.5430700436580016
],
[
0.150032494264239,
1.6331550363236904,
7.802176543658
],
[
-0.11172400553361325,
4.800271035865423,
10.975142956342
],
[
5.515593506140056,
4.701076962759777,
4.7160364563420005
],
[
2.5672457238078716,
4.557182214436598,
1.6579997572110015
],
[
3.0983802765964237,
1.7770497846468696,
10.860213242789
],
[
2.836623776798571,
4.944165784188603,
7.917106257211
],
[
2.829002223605724,
1.3900662148948641,
4.601106742789001
],
[
2.703550902596468,
0.8063794046433207,
2.0403059822310015
],
[
3.2238315976056793,
2.360736594898413,
8.299412482231
],
[
2.962075097807827,
5.527852594440146,
10.477907017769
],
[
2.441794402798616,
3.9734954041850545,
4.218800517769
],
[
5.41093224086638,
1.5100239004935068,
4.717763969736
],
[
5.149175741068528,
4.6771399000352405,
1.541342530264002
],
[
0.2546937595379153,
4.82420809858996,
7.800449030264
],
[
0.5164502593357676,
1.6570920990482263,
10.976870469736
]
] |
[
[
6.189139,
0,
3.7897546329140254e-16
],
[
-0.5235129995957046,
6.3342319990834675,
3.8918227530333874e-16
],
[
0,
0,
12.518213
]
] |
[
56,
56,
56,
56,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.543922
| 1.9963
| 0
| 14
| 14
|
[
"Ba",
"S",
"Sn"
] |
mp-1104598
|
mp-1104598
|
ErB12
|
# generated using pymatgen
data_ErB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28895649
_cell_length_b 5.28895649
_cell_length_c 5.28895649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB12
_chemical_formula_sum 'Er1 B12'
_cell_volume 104.61524710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.50000000 0.50000000 0.83776700 1
B B2 1 0.16223300 0.50000000 0.83776700 1
B B3 1 0.50000000 0.16223300 0.83776700 1
B B4 1 0.16223300 0.83776700 0.50000000 1
B B5 1 0.50000000 0.83776700 0.50000000 1
B B6 1 0.50000000 0.83776700 0.16223300 1
B B7 1 0.83776700 0.16223300 0.50000000 1
B B8 1 0.83776700 0.50000000 0.16223300 1
B B9 1 0.83776700 0.50000000 0.50000000 1
B B10 1 0.50000000 0.50000000 0.16223300 1
B B11 1 0.50000000 0.16223300 0.50000000 1
B B12 1 0.16223300 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47971400
_cell_length_b 7.47971400
_cell_length_c 7.47971400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB12
_chemical_formula_sum 'Er4 B48'
_cell_volume 418.46098822
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 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
B B4 1 0.00000000 0.66888350 0.16888350 1.0
B B5 1 0.83111650 0.66888350 0.00000000 1.0
B B6 1 0.83111650 0.50000000 0.16888350 1.0
B B7 1 0.00000000 0.66888350 0.83111650 1.0
B B8 1 0.66888350 0.16888350 0.00000000 1.0
B B9 1 0.66888350 0.00000000 0.83111650 1.0
B B10 1 0.00000000 0.33111650 0.16888350 1.0
B B11 1 0.66888350 0.83111650 0.00000000 1.0
B B12 1 0.66888350 0.00000000 0.16888350 1.0
B B13 1 0.00000000 0.33111650 0.83111650 1.0
B B14 1 0.83111650 0.33111650 0.00000000 1.0
B B15 1 0.83111650 0.50000000 0.83111650 1.0
B B16 1 0.00000000 0.16888350 0.66888350 1.0
B B17 1 0.83111650 0.16888350 0.50000000 1.0
B B18 1 0.83111650 0.00000000 0.66888350 1.0
B B19 1 0.00000000 0.16888350 0.33111650 1.0
B B20 1 0.66888350 0.66888350 0.50000000 1.0
B B21 1 0.66888350 0.50000000 0.33111650 1.0
B B22 1 0.00000000 0.83111650 0.66888350 1.0
B B23 1 0.66888350 0.33111650 0.50000000 1.0
B B24 1 0.66888350 0.50000000 0.66888350 1.0
B B25 1 0.00000000 0.83111650 0.33111650 1.0
B B26 1 0.83111650 0.83111650 0.50000000 1.0
B B27 1 0.83111650 0.00000000 0.33111650 1.0
B B28 1 0.50000000 0.66888350 0.66888350 1.0
B B29 1 0.33111650 0.66888350 0.50000000 1.0
B B30 1 0.33111650 0.50000000 0.66888350 1.0
B B31 1 0.50000000 0.66888350 0.33111650 1.0
B B32 1 0.16888350 0.16888350 0.50000000 1.0
B B33 1 0.16888350 0.00000000 0.33111650 1.0
B B34 1 0.50000000 0.33111650 0.66888350 1.0
B B35 1 0.16888350 0.83111650 0.50000000 1.0
B B36 1 0.16888350 0.00000000 0.66888350 1.0
B B37 1 0.50000000 0.33111650 0.33111650 1.0
B B38 1 0.33111650 0.33111650 0.50000000 1.0
B B39 1 0.33111650 0.50000000 0.33111650 1.0
B B40 1 0.50000000 0.16888350 0.16888350 1.0
B B41 1 0.33111650 0.16888350 0.00000000 1.0
B B42 1 0.33111650 0.00000000 0.16888350 1.0
B B43 1 0.50000000 0.16888350 0.83111650 1.0
B B44 1 0.16888350 0.66888350 0.00000000 1.0
B B45 1 0.16888350 0.50000000 0.83111650 1.0
B B46 1 0.50000000 0.83111650 0.16888350 1.0
B B47 1 0.16888350 0.33111650 0.00000000 1.0
B B48 1 0.16888350 0.50000000 0.16888350 1.0
B B49 1 0.50000000 0.83111650 0.83111650 1.0
B B50 1 0.33111650 0.83111650 0.00000000 1.0
B B51 1 0.33111650 0.00000000 0.83111650 1.0
|
[
[
0,
0,
0
],
[
4.084979162181112,
0.7005894029727496,
5.288956490000001
],
[
2.5378810987600215,
0.7005894029727496,
6.182173973378915
],
[
2.5378810987600215,
0.7005894029727496,
4.395739006621085
],
[
3.053580453233718,
2.1592074453802543,
7.07539145675783
],
[
4.600678516654807,
2.159207445380254,
6.182173973378916
],
[
3.569279807707414,
3.6178254877877576,
6.182173973378916
],
[
3.053580453233718,
2.1592074453802543,
3.502521523242171
],
[
3.569279807707414,
3.617825487787758,
4.395739006621086
],
[
4.600678516654807,
2.1592074453802543,
4.395739006621087
],
[
2.022181744286325,
3.6178254877877576,
5.28895649
],
[
1.506482389812628,
2.1592074453802534,
4.395739006621085
],
[
1.506482389812628,
2.1592074453802534,
6.182173973378915
]
] |
[
[
4.580370679850577,
0,
2.6444782450000006
],
[
1.5267902266168583,
4.318414890760507,
2.6444782450000006
],
[
0,
0,
5.2889564899999995
]
] |
[
68,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.251531
| 0
| 0
| 225
| 225
|
[
"B",
"Er"
] |
mp-1238967
|
mp-1238967
|
Rb3RuF6
|
# generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99357900
_cell_length_b 7.09168910
_cell_length_c 7.17646625
_cell_angle_alpha 100.14255716
_cell_angle_beta 108.15781553
_cell_angle_gamma 100.12068668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3RuF6
_chemical_formula_sum 'Rb3 Ru1 F6'
_cell_volume 322.64025903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.00000000 1
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.02630400 0.78785600 0.78766300 1
F F5 1 0.97369600 0.21214400 0.21233700 1
F F6 1 0.80598000 0.79985100 0.08010900 1
F F7 1 0.19402000 0.20014900 0.91989100 1
F F8 1 0.76684900 0.07019700 0.79117700 1
F F9 1 0.23315100 0.92980300 0.20882300 1
|
# generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99357900
_cell_length_b 7.09168910
_cell_length_c 7.17646625
_cell_angle_alpha 100.14255716
_cell_angle_beta 108.15781553
_cell_angle_gamma 100.12068668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3RuF6
_chemical_formula_sum 'Rb3 Ru1 F6'
_cell_volume 322.64025867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.02630400 0.78785600 0.78766300 1.0
F F5 1 0.97369600 0.21214400 0.21233700 1.0
F F6 1 0.80598000 0.79985100 0.08010900 1.0
F F7 1 0.19402000 0.20014900 0.91989100 1.0
F F8 1 0.76684900 0.07019700 0.79117700 1.0
F F9 1 0.23315100 0.92980300 0.20882300 1.0
|
[
[
-0.8605263005564014,
3.3826931374299476,
-0.6244158844870533
],
[
3.3226555130344617,
0,
-1.089723427761352
],
[
0,
0,
3.588233125
],
[
0,
0,
0
],
[
-1.1811433568726115,
5.330150168966018,
4.611409163609217
],
[
6.105401781828732,
1.4352361058938776,
-0.8632215381060275
],
[
3.9794021367383543,
5.411300977332962,
-2.180570381038647
],
[
0.944856288217766,
1.354085297526933,
5.928758006541837
],
[
4.975137385589613,
0.47490982033634005,
3.918884152878845
],
[
-0.0508789606334919,
6.290476454523556,
-0.1706965273756553
]
] |
[
[
6.645311026068923,
0,
-2.179446855522704
],
[
-1.721052601112803,
6.765386274859895,
-1.2488317689741066
],
[
0,
0,
7.17646625
]
] |
[
37,
37,
37,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.546049
| 0.2597
| 0.033848
| 2
| 2
|
[
"F",
"Rb",
"Ru"
] |
mp-9672
|
mp-9672
|
K2NiP2
|
# generated using pymatgen
data_K2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62269558
_cell_length_b 7.62269558
_cell_length_c 5.61145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.18088719
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NiP2
_chemical_formula_sum 'K4 Ni2 P4'
_cell_volume 249.11080946
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58335800 0.41664200 0.75000000 1
K K1 1 0.21313300 0.78686700 0.75000000 1
K K2 1 0.41664200 0.58335800 0.25000000 1
K K3 1 0.78686700 0.21313300 0.25000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
P P6 1 0.06972800 0.27043400 0.75000000 1
P P7 1 0.27043400 0.06972800 0.25000000 1
P P8 1 0.93027200 0.72956600 0.25000000 1
P P9 1 0.72956600 0.93027200 0.75000000 1
|
# generated using pymatgen
data_K2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42116200
_cell_length_b 13.82717000
_cell_length_c 5.61145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NiP2
_chemical_formula_sum 'K8 Ni4 P8'
_cell_volume 498.22161891
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.41664200 0.25000000 1.0
K K1 1 0.50000000 0.28686700 0.25000000 1.0
K K2 1 0.50000000 0.08335800 0.75000000 1.0
K K3 1 0.00000000 0.21313300 0.75000000 1.0
K K4 1 0.50000000 0.91664200 0.25000000 1.0
K K5 1 0.00000000 0.78686700 0.25000000 1.0
K K6 1 0.00000000 0.58335800 0.75000000 1.0
K K7 1 0.50000000 0.71313300 0.75000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1.0
P P12 1 0.82991900 0.10035300 0.25000000 1.0
P P13 1 0.32991900 0.39964700 0.75000000 1.0
P P14 1 0.67008100 0.39964700 0.75000000 1.0
P P15 1 0.17008100 0.10035300 0.25000000 1.0
P P16 1 0.32991900 0.60035300 0.25000000 1.0
P P17 1 0.82991900 0.89964700 0.75000000 1.0
P P18 1 0.17008100 0.89964700 0.75000000 1.0
P P19 1 0.67008100 0.60035300 0.25000000 1.0
|
[
[
1.4028642500000008,
2.426450325156953,
5.225057573575959
],
[
1.4028642500000017,
4.582576139720135,
2.2453095124942606
],
[
4.20859275,
3.397375225692345,
-0.3068725568623318
],
[
4.20859275,
1.2412494111291634,
2.6728755042193657
],
[
0,
0,
0
],
[
2.8057285,
0,
1.7180132134007523e-16
],
[
1.402864250000002,
5.417741842839678,
-0.9860097116500612
],
[
4.208592750000001,
4.248865111830918,
4.1196558873059335
],
[
4.208592749999999,
0.40608370800962057,
5.904194728363689
],
[
1.4028642500000013,
1.5749604390183782,
0.7985291294076928
]
] |
[
[
5.611457,
0,
3.4360264268015046e-16
],
[
2.229691621199262e-15,
5.823825550849298,
-2.7045105632863735
],
[
0,
0,
7.622695579999999
]
] |
[
19,
19,
19,
19,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.46516
| 0.6446
| 0
| 63
| 63
|
[
"K",
"Ni",
"P"
] |
mp-977421
|
mp-977421
|
TbGaRh2
|
# generated using pymatgen
data_TbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58410962
_cell_length_b 4.58410962
_cell_length_c 4.58410962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaRh2
_chemical_formula_sum 'Tb1 Ga1 Rh2'
_cell_volume 68.11613321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48291000
_cell_length_b 6.48291000
_cell_length_c 6.48291000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaRh2
_chemical_formula_sum 'Tb4 Ga4 Rh8'
_cell_volume 272.46453233
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6466369231017537,
1.8714549156639475,
4.58410962
],
[
3.96995538465263,
2.8071823734959223,
6.876164430000001
],
[
1.3233184615508764,
0.9357274578319736,
2.2920548099999998
]
] |
[
[
3.96995538465263,
0,
2.2920548100000007
],
[
1.3233184615508768,
3.7429098313278977,
2.2920548100000007
],
[
0,
0,
4.58410962
]
] |
[
65,
31,
45,
45
] |
[
1,
1,
1
] | -0.795299
| 0
| 0
| 225
| 225
|
[
"Tb",
"Ga",
"Rh"
] |
mp-775319
|
mp-775319
|
Li2Mn3NiO8
|
# generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90283373
_cell_length_b 5.90283373
_cell_length_c 5.90283399
_cell_angle_alpha 59.09040896
_cell_angle_beta 59.09040896
_cell_angle_gamma 59.09041196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3NiO8
_chemical_formula_sum 'Li2 Mn3 Ni1 O8'
_cell_volume 142.41834490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88319300 0.88319300 0.88319300 1
Li Li1 1 0.50085200 0.50085200 0.50085200 1
Mn Mn2 1 0.50087600 0.50087600 0.99517700 1
Mn Mn3 1 0.99517700 0.50087600 0.50087600 1
Mn Mn4 1 0.50087600 0.99517700 0.50087600 1
Ni Ni5 1 0.11600800 0.11600800 0.11600800 1
O O6 1 0.73738100 0.73738100 0.73738100 1
O O7 1 0.74849300 0.29020700 0.74849300 1
O O8 1 0.29020700 0.74849300 0.74849300 1
O O9 1 0.74849300 0.74849300 0.29020700 1
O O10 1 0.25248500 0.25248500 0.71190600 1
O O11 1 0.71190600 0.25248500 0.25248500 1
O O12 1 0.25248500 0.71190600 0.25248500 1
O O13 1 0.26156800 0.26156800 0.26156800 1
|
# generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82149393
_cell_length_b 5.82149393
_cell_length_c 14.55752897
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3NiO8
_chemical_formula_sum 'Li6 Mn9 Ni3 O24'
_cell_volume 427.25503787
_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 0.66666667 0.33333333 0.21652633 1.0
Li Li1 1 0.33333333 0.66666667 0.16751867 1.0
Li Li2 1 0.33333333 0.66666667 0.54985967 1.0
Li Li3 1 0.00000000 0.00000000 0.50085200 1.0
Li Li4 1 0.00000000 0.00000000 0.88319300 1.0
Li Li5 1 0.66666667 0.33333333 0.83418533 1.0
Mn Mn6 1 0.16856633 0.33713267 0.33230967 1.0
Mn Mn7 1 0.66286733 0.83143367 0.33230967 1.0
Mn Mn8 1 0.16856633 0.83143367 0.33230967 1.0
Mn Mn9 1 0.83523300 0.67046600 0.66564300 1.0
Mn Mn10 1 0.32953400 0.16476700 0.66564300 1.0
Mn Mn11 1 0.83523300 0.16476700 0.66564300 1.0
Mn Mn12 1 0.50189967 0.00379933 0.99897633 1.0
Mn Mn13 1 0.99620067 0.49810033 0.99897633 1.0
Mn Mn14 1 0.50189967 0.49810033 0.99897633 1.0
Ni Ni15 1 0.00000000 0.00000000 0.11600800 1.0
Ni Ni16 1 0.66666667 0.33333333 0.44934133 1.0
Ni Ni17 1 0.33333333 0.66666667 0.78267467 1.0
O O18 1 0.66666667 0.33333333 0.07071433 1.0
O O19 1 0.48609533 0.51390467 0.26239767 1.0
O O20 1 0.02780933 0.51390467 0.26239767 1.0
O O21 1 0.48609533 0.97219067 0.26239767 1.0
O O22 1 0.18019300 0.36038600 0.07229200 1.0
O O23 1 0.63961400 0.81980700 0.07229200 1.0
O O24 1 0.18019300 0.81980700 0.07229200 1.0
O O25 1 0.00000000 0.00000000 0.26156800 1.0
O O26 1 0.33333333 0.66666667 0.40404767 1.0
O O27 1 0.15276200 0.84723800 0.59573100 1.0
O O28 1 0.69447600 0.84723800 0.59573100 1.0
O O29 1 0.15276200 0.30552400 0.59573100 1.0
O O30 1 0.84685967 0.69371933 0.40562533 1.0
O O31 1 0.30628067 0.15314033 0.40562533 1.0
O O32 1 0.84685967 0.15314033 0.40562533 1.0
O O33 1 0.66666667 0.33333333 0.59490133 1.0
O O34 1 0.00000000 0.00000000 0.73738100 1.0
O O35 1 0.81942867 0.18057133 0.92906433 1.0
O O36 1 0.36114267 0.18057133 0.92906433 1.0
O O37 1 0.81942867 0.63885733 0.92906433 1.0
O O38 1 0.51352633 0.02705267 0.73895867 1.0
O O39 1 0.97294733 0.48647367 0.73895867 1.0
O O40 1 0.51352633 0.48647367 0.73895867 1.0
O O41 1 0.33333333 0.66666667 0.92823467 1.0
|
[
[
5.990875063697543,
4.207496954879226,
7.139130966945273
],
[
3.3973794599855767,
2.386039364946473,
5.811858466539224
],
[
3.397542256793895,
2.386153700009044,
2.893794509003297
],
[
4.247094114604016,
4.740984356834628,
4.312753520029715
],
[
5.900933113498901,
2.386153700009044,
4.312753520029714
],
[
0.7869055058061201,
0.5526575807797722,
4.514539934994614
],
[
5.001803054761934,
3.51285428223027,
8.88409625165362
],
[
2.756185338608784,
3.5657914162005553,
4.2378956148842715
],
[
4.289524861384465,
1.382534812645295,
4.2378956148842715
],
[
5.077177977013139,
3.5657914162005557,
5.553468614589415
],
[
1.7126563395063983,
1.2028286780496242,
6.0722368086196905
],
[
2.5022601721245468,
3.3914923772722965,
7.391067981942764
],
[
4.039397193314647,
1.2028286780496242,
7.391067981942762
],
[
1.7742681482543896,
1.2460997352717353,
2.772590391458098
]
] |
[
[
5.064506963783216,
0,
2.8706375488344493
],
[
1.7186933827973656,
4.763960940450419,
2.870637548834449
],
[
0,
0,
5.90283399
]
] |
[
3,
3,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.873852
| 0.7827
| 0.076801
| 160
| 160
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-865442
|
mp-865442
|
TiAlOs2
|
# generated using pymatgen
data_TiAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32945643
_cell_length_b 4.32945643
_cell_length_c 4.32945643
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlOs2
_chemical_formula_sum 'Ti1 Al1 Os2'
_cell_volume 57.38324744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Os Os2 1 0.25000000 0.25000000 0.25000000 1
Os Os3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12277600
_cell_length_b 6.12277600
_cell_length_c 6.12277600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlOs2
_chemical_formula_sum 'Ti4 Al4 Os8'
_cell_volume 229.53298986
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.75000000 1.0
Os Os9 1 0.75000000 0.25000000 0.25000000 1.0
Os Os10 1 0.75000000 0.75000000 0.25000000 1.0
Os Os11 1 0.75000000 0.75000000 0.75000000 1.0
Os Os12 1 0.25000000 0.25000000 0.25000000 1.0
Os Os13 1 0.25000000 0.25000000 0.75000000 1.0
Os Os14 1 0.25000000 0.75000000 0.75000000 1.0
Os Os15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.4996128353052565,
1.767493186185278,
4.32945643
],
[
3.749419252957884,
2.651239779277918,
6.494184645
],
[
1.2498064176526291,
0.8837465930926384,
2.164728215000001
]
] |
[
[
3.7494192529578836,
0,
2.1647282150000002
],
[
1.249806417652628,
3.5349863723705583,
2.1647282150000002
],
[
0,
0,
4.32945643
]
] |
[
22,
13,
76,
76
] |
[
1,
1,
1
] | -0.583849
| 0
| 0
| 225
| 225
|
[
"Ti",
"Al",
"Os"
] |
mp-1222828
|
mp-1222828
|
LaNb2AgO7
|
# generated using pymatgen
data_LaNb2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30538971
_cell_length_b 11.30538971
_cell_length_c 11.30538971
_cell_angle_alpha 159.95168909
_cell_angle_beta 159.95168909
_cell_angle_gamma 28.50111804
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNb2AgO7
_chemical_formula_sum 'La1 Nb2 Ag1 O7'
_cell_volume 169.72954862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.60385000 0.60385000 0.00000000 1
Nb Nb2 1 0.39615000 0.39615000 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.68686000 0.68686000 0.00000000 1
O O5 1 0.31314000 0.31314000 0.00000000 1
O O6 1 0.41612500 0.91612500 0.50000000 1
O O7 1 0.91638800 0.41638800 0.50000000 1
O O8 1 0.58361200 0.08361200 0.50000000 1
O O9 1 0.08387500 0.58387500 0.50000000 1
O O10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LaNb2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93570800
_cell_length_b 3.93570800
_cell_length_c 21.91501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNb2AgO7
_chemical_formula_sum 'La2 Nb4 Ag2 O14'
_cell_volume 339.45909743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb2 1 0.50000000 0.50000000 0.89615000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.60385000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.39615000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.10385000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.50000000 0.50000000 0.81314000 1.0
O O9 1 0.00000000 0.00000000 0.68686000 1.0
O O10 1 0.00000000 0.50000000 0.58387500 1.0
O O11 1 0.50000000 0.00000000 0.58361200 1.0
O O12 1 0.50000000 0.00000000 0.91638800 1.0
O O13 1 0.00000000 0.50000000 0.91612500 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.00000000 0.31314000 1.0
O O16 1 0.50000000 0.50000000 0.18686000 1.0
O O17 1 0.50000000 0.00000000 0.08387500 1.0
O O18 1 0.00000000 0.50000000 0.08361200 1.0
O O19 1 0.00000000 0.50000000 0.41638800 1.0
O O20 1 0.50000000 0.00000000 0.41612500 1.0
O O21 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.2671756306598834,
2.33915491818928,
1.5207794408496977
],
[
1.4873588243535862,
1.534580145467721,
8.414485234924415
],
[
0.878087201073459,
2.9053012977427506,
4.967632337774966
],
[
2.5788395357705522,
2.6607136658234474,
3.2839661614128075
],
[
1.1756949192429176,
1.2130213978335533,
6.651298514361305
],
[
1.5018092374125716,
3.54882553519277,
8.49623604761169
],
[
3.5011567328407924,
1.6129767956860117,
8.50182233993933
],
[
2.25173777503923,
0.323890736142489,
1.4334423360589625
],
[
0.2543651647343463,
2.2617770602927316,
1.4390286279382427
],
[
1.877267227506735,
1.9368675318285005,
-0.6850625171129436
]
] |
[
[
3.8756272803732874,
0,
-0.6850625168887643
],
[
-0.1210928253598171,
3.873735063657001,
-0.6850625173371232
],
[
0,
0,
11.30538971
]
] |
[
57,
41,
41,
47,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.894919
| 1.2
| 0.064722
| 119
| 119
|
[
"Ag",
"La",
"Nb",
"O"
] |
mp-865089
|
mp-865089
|
NaCeTl2
|
# generated using pymatgen
data_NaCeTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43371256
_cell_length_b 5.43371256
_cell_length_c 5.43371256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeTl2
_chemical_formula_sum 'Na1 Ce1 Tl2'
_cell_volume 113.44229009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NaCeTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68443000
_cell_length_b 7.68443000
_cell_length_c 7.68443000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeTl2
_chemical_formula_sum 'Na4 Ce4 Tl8'
_cell_volume 453.76915970
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.137155409215051,
2.2183038634920216,
5.433712560000001
],
[
1.5685777046075253,
1.1091519317460103,
2.7168562799999996
],
[
4.705733113822577,
3.3274557952380315,
8.150568840000002
]
] |
[
[
4.705733113822576,
0,
2.7168562800000005
],
[
1.5685777046075253,
4.436607726984041,
2.7168562800000005
],
[
0,
0,
5.43371256
]
] |
[
11,
58,
81,
81
] |
[
1,
1,
1
] | -0.200861
| 0
| 0
| 225
| 225
|
[
"Ce",
"Na",
"Tl"
] |
mp-1224137
|
mp-1224137
|
In5S8
|
# generated using pymatgen
data_In5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68162482
_cell_length_b 7.68162482
_cell_length_c 7.68162482
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5S8
_chemical_formula_sum 'In5 S8'
_cell_volume 320.51198776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.35266300 0.88244600 0.88244600 1
In In1 1 0.88244600 0.35266300 0.88244600 1
In In2 1 0.88244600 0.88244600 0.35266300 1
In In3 1 0.88244600 0.88244600 0.88244600 1
In In4 1 0.50000000 0.50000000 0.50000000 1
S S5 1 0.09692200 0.63435900 0.63435900 1
S S6 1 0.63435900 0.09692200 0.63435900 1
S S7 1 0.63435900 0.63435900 0.09692200 1
S S8 1 0.63435900 0.63435900 0.63435900 1
S S9 1 0.63450500 0.12183200 0.12183200 1
S S10 1 0.12183200 0.63450500 0.12183200 1
S S11 1 0.12183200 0.12183200 0.63450500 1
S S12 1 0.12183200 0.12183200 0.12183200 1
|
# generated using pymatgen
data_In5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86345800
_cell_length_b 10.86345800
_cell_length_c 10.86345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5S8
_chemical_formula_sum 'In20 S32'
_cell_volume 1282.04795157
_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
In In0 1 0.61755425 0.88244575 0.38244575 1.0
In In1 1 0.61755425 0.61755425 0.11755425 1.0
In In2 1 0.88244575 0.88244575 0.11755425 1.0
In In3 1 0.88244575 0.61755425 0.38244575 1.0
In In4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.61755425 0.38244575 0.88244575 1.0
In In6 1 0.61755425 0.11755425 0.61755425 1.0
In In7 1 0.88244575 0.38244575 0.61755425 1.0
In In8 1 0.88244575 0.11755425 0.88244575 1.0
In In9 1 0.00000000 0.50000000 0.00000000 1.0
In In10 1 0.11755425 0.88244575 0.88244575 1.0
In In11 1 0.11755425 0.61755425 0.61755425 1.0
In In12 1 0.38244575 0.88244575 0.61755425 1.0
In In13 1 0.38244575 0.61755425 0.88244575 1.0
In In14 1 0.50000000 0.00000000 0.00000000 1.0
In In15 1 0.11755425 0.38244575 0.38244575 1.0
In In16 1 0.11755425 0.11755425 0.11755425 1.0
In In17 1 0.38244575 0.38244575 0.11755425 1.0
In In18 1 0.38244575 0.11755425 0.38244575 1.0
In In19 1 0.50000000 0.50000000 0.50000000 1.0
S S20 1 0.86564058 0.13435942 0.63435942 1.0
S S21 1 0.86564058 0.86564058 0.36564058 1.0
S S22 1 0.63435942 0.13435942 0.86564058 1.0
S S23 1 0.63435942 0.86564058 0.13435942 1.0
S S24 1 0.87816825 0.12183175 0.12183175 1.0
S S25 1 0.87816825 0.37816825 0.37816825 1.0
S S26 1 0.62183175 0.12183175 0.37816825 1.0
S S27 1 0.62183175 0.37816825 0.12183175 1.0
S S28 1 0.86564058 0.63435942 0.13435942 1.0
S S29 1 0.86564058 0.36564058 0.86564058 1.0
S S30 1 0.63435942 0.63435942 0.36564058 1.0
S S31 1 0.63435942 0.36564058 0.63435942 1.0
S S32 1 0.87816825 0.62183175 0.62183175 1.0
S S33 1 0.87816825 0.87816825 0.87816825 1.0
S S34 1 0.62183175 0.62183175 0.87816825 1.0
S S35 1 0.62183175 0.87816825 0.62183175 1.0
S S36 1 0.36564058 0.13435942 0.13435942 1.0
S S37 1 0.36564058 0.86564058 0.86564058 1.0
S S38 1 0.13435942 0.13435942 0.36564058 1.0
S S39 1 0.13435942 0.86564058 0.63435942 1.0
S S40 1 0.37816825 0.12183175 0.62183175 1.0
S S41 1 0.37816825 0.37816825 0.87816825 1.0
S S42 1 0.12183175 0.12183175 0.87816825 1.0
S S43 1 0.12183175 0.37816825 0.62183175 1.0
S S44 1 0.36564058 0.63435942 0.63435942 1.0
S S45 1 0.36564058 0.36564058 0.36564058 1.0
S S46 1 0.13435942 0.63435942 0.86564058 1.0
S S47 1 0.13435942 0.36564058 0.13435942 1.0
S S48 1 0.37816825 0.62183175 0.12183175 1.0
S S49 1 0.37816825 0.87816825 0.37816825 1.0
S S50 1 0.12183175 0.62183175 0.37816825 1.0
S S51 1 0.12183175 0.87816825 0.12183175 1.0
|
[
[
1.042707848248828,
0.7373010862778799,
5.875609531007028
],
[
1.042707848248828,
0.7373010862778799,
1.8060152889929695
],
[
2.217498513808512,
4.060110870645521,
3.8408124099999994
],
[
4.567079844927879,
0.7373010862778814,
3.840812409999999
],
[
4.434988157640709,
3.13601020074978,
7.68162482
],
[
3.2432203574135756,
2.2933078116247003,
9.74581951919317
],
[
3.2432203574135756,
2.2933078116247003,
5.617430120806829
],
[
4.434983722652551,
5.664123640145419,
7.68162482
],
[
6.818510453130501,
2.2933078116247017,
7.68162482
],
[
7.789336013320289,
5.507887611944064,
9.553356409328071
],
[
7.789336013320289,
5.507887611944064,
13.49151805067193
],
[
6.652486671449222,
2.2923920966460813,
11.52243723
],
[
4.378787987707087,
5.507887611944064,
11.52243723
]
] |
[
[
6.652482236461065,
0,
3.8408124100000007
],
[
2.217494078820355,
6.2720204014995575,
3.8408124100000003
],
[
0,
0,
7.681624819999999
]
] |
[
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.739952
| 0
| 0.062751
| 216
| 216
|
[
"In",
"S"
] |
mp-19116
|
mp-19116
|
Sr2CaMoO6
|
# generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95549100
_cell_length_b 5.80884900
_cell_length_c 10.09765912
_cell_angle_alpha 55.05620848
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 286.34585383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54565600 0.74133900 0.74818700 1
Sr Sr1 1 0.04565600 0.25866100 0.75181300 1
Sr Sr2 1 0.95434400 0.74133900 0.24818700 1
Sr Sr3 1 0.45434400 0.25866100 0.25181300 1
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1
Ca Ca5 1 0.50000000 0.00000000 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.00000000 1
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.53014100 0.81304000 0.27278800 1
O O9 1 0.03014100 0.18696000 0.22721200 1
O O10 1 0.46985900 0.18696000 0.72721200 1
O O11 1 0.96985900 0.81304000 0.77278800 1
O O12 1 0.76906500 0.63223300 0.55022600 1
O O13 1 0.26906500 0.36776700 0.94977400 1
O O14 1 0.23093500 0.36776700 0.44977400 1
O O15 1 0.73093500 0.63223300 0.05022600 1
O O16 1 0.18660900 0.72960800 0.04111500 1
O O17 1 0.68660900 0.27039200 0.45888500 1
O O18 1 0.81339100 0.27039200 0.95888500 1
O O19 1 0.31339100 0.72960800 0.54111500 1
|
# generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80884900
_cell_length_b 5.95549100
_cell_length_c 10.09765912
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94379152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 286.34585378
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25866100 0.45434400 0.74818700 1.0
Sr Sr1 1 0.74133900 0.95434400 0.75181300 1.0
Sr Sr2 1 0.25866100 0.04565600 0.24818700 1.0
Sr Sr3 1 0.74133900 0.54565600 0.25181300 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.18696000 0.46985900 0.27278800 1.0
O O9 1 0.81304000 0.96985900 0.22721200 1.0
O O10 1 0.81304000 0.53014100 0.72721200 1.0
O O11 1 0.18696000 0.03014100 0.77278800 1.0
O O12 1 0.36776700 0.23093500 0.55022600 1.0
O O13 1 0.63223300 0.73093500 0.94977400 1.0
O O14 1 0.63223300 0.76906500 0.44977400 1.0
O O15 1 0.36776700 0.26906500 0.05022600 1.0
O O16 1 0.27039200 0.81339100 0.04111500 1.0
O O17 1 0.72960800 0.31339100 0.45888500 1.0
O O18 1 0.72960800 0.18660900 0.95888500 1.0
O O19 1 0.27039200 0.68660900 0.54111500 1.0
|
[
[
2.843569450620916,
3.2496493970960003,
2.0929680139554834
],
[
0.06084160274592789,
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2.0544870913722826
],
[
5.747980503987759,
5.683587102904,
6.240423119283251
],
[
2.9652526561127726,
2.7058416029040004,
6.201942196700048
],
[
2.904411053366844,
0,
4.147455105327767
],
[
5.808822106733688,
2.9777455,
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],
[
2.9044110533668435,
5.955491,
8.286072265150487
],
[
-1.8233432476252176e-16,
2.9777455,
4.1386171598227195
],
[
0.49855958377673887,
3.157249954231,
6.020821210431613
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[
2.4058514695901048,
0.179504454231,
6.403868214541593
],
[
5.310262522956949,
2.798241045769,
2.2740890002239196
],
[
3.4029706371435826,
5.775986545769,
1.891041996113941
],
[
1.0598718727725225,
4.5801596859150004,
3.7261099142820187
],
[
1.8445391805943223,
1.602414185915,
0.4213451910457482
],
[
4.748950233961167,
1.3753313140850003,
4.568800296373515
],
[
3.9642829261393655,
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7.873565019609785
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[
4.476992800568109,
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],
[
4.236240359532423,
4.089093720019,
4.49182626964311
],
[
1.3318293061655793,
4.844142779981,
0.344371164315344
],
[
1.5725817472012642,
1.866397279981,
3.803083941012423
]
] |
[
[
5.808822106733688,
0,
0.01767589101009423
],
[
-3.6466864952504353e-16,
5.955491,
3.6466864952504353e-16
],
[
0,
0,
8.277234319645439
]
] |
[
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.920082
| 2.5556
| 0
| 14
| 14
|
[
"Ca",
"Mo",
"O",
"Sr"
] |
mp-864644
|
mp-864644
|
AcCdHg2
|
# generated using pymatgen
data_AcCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40649178
_cell_length_b 5.40649178
_cell_length_c 5.40649178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdHg2
_chemical_formula_sum 'Ac1 Cd1 Hg2'
_cell_volume 111.74591172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64593400
_cell_length_b 7.64593400
_cell_length_c 7.64593400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdHg2
_chemical_formula_sum 'Ac4 Cd4 Hg8'
_cell_volume 446.98364692
_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
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.121439484554498,
2.2071910265919286,
5.406491779999999
],
[
0,
0,
0
],
[
4.682159226831748,
3.310786539887892,
8.109737669999998
],
[
1.5607197422772494,
1.1035955132959643,
2.7032458900000003
]
] |
[
[
4.6821592268317485,
0,
2.7032458899999994
],
[
1.5607197422772483,
4.414382053183855,
2.703245889999999
],
[
0,
0,
5.406491779999999
]
] |
[
89,
48,
80,
80
] |
[
1,
1,
1
] | -0.41309
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cd",
"Hg"
] |
mp-33723
|
mp-33723
|
BiTeBr
|
# generated using pymatgen
data_BiTeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35790077
_cell_length_b 4.35790077
_cell_length_c 6.91432700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001174
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeBr
_chemical_formula_sum 'Bi1 Te1 Br1'
_cell_volume 113.71955981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00523700 1
Te Te1 1 0.33333300 0.66666700 0.25702800 1
Br Br2 1 0.66666700 0.33333300 0.73773500 1
|
# generated using pymatgen
data_BiTeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35790077
_cell_length_b 4.35790077
_cell_length_c 6.91432700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeBr
_chemical_formula_sum 'Bi1 Te1 Br1'
_cell_volume 113.71957310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00523700 1.0
Te Te1 1 0.33333333 0.66666667 0.25702800 1.0
Br Br2 1 0.66666667 0.33333333 0.73773500 1.0
|
[
[
0,
0,
6.878116669501
],
[
2.1789499983451597,
1.2580176657423383,
5.137151359844001
],
[
-8.725982886963913e-17,
2.516035331484677,
1.8133859706549997
]
] |
[
[
4.35789999669032,
0,
1.2344925971654506e-15
],
[
-2.17894999834516,
3.774052997227015,
2.6684446144911426e-16
],
[
0,
0,
6.914327
]
] |
[
83,
52,
35
] |
[
1,
1,
1
] | -0.822038
| 1.297
| 0
| 156
| 156
|
[
"Bi",
"Te",
"Br"
] |
mp-1214175
|
mp-1214175
|
Bi7I2
|
# generated using pymatgen
data_Bi7I2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47934100
_cell_length_b 11.35474900
_cell_length_c 13.58908259
_cell_angle_alpha 86.64836999
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi7I2
_chemical_formula_sum 'Bi14 I4'
_cell_volume 689.98289157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.25000000 0.12491100 0.47727200 1
Bi Bi1 1 0.75000000 0.87508900 0.52272800 1
Bi Bi2 1 0.25000000 0.19693100 0.69306700 1
Bi Bi3 1 0.75000000 0.80306900 0.30693300 1
Bi Bi4 1 0.25000000 0.97778600 0.24569900 1
Bi Bi5 1 0.75000000 0.02221400 0.75430100 1
Bi Bi6 1 0.25000000 0.77007800 0.79531800 1
Bi Bi7 1 0.75000000 0.22992200 0.20468200 1
Bi Bi8 1 0.25000000 0.41028700 0.14775700 1
Bi Bi9 1 0.75000000 0.58971300 0.85224300 1
Bi Bi10 1 0.25000000 0.69858500 0.58037600 1
Bi Bi11 1 0.75000000 0.30141500 0.41962400 1
Bi Bi12 1 0.25000000 0.91254400 0.02740500 1
Bi Bi13 1 0.75000000 0.08745600 0.97259500 1
I I14 1 0.25000000 0.54435900 0.34883700 1
I I15 1 0.75000000 0.45564100 0.65116300 1
I I16 1 0.25000000 0.34553200 0.92939000 1
I I17 1 0.75000000 0.65446800 0.07061000 1
|
# generated using pymatgen
data_Bi7I2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35474900
_cell_length_b 4.47934100
_cell_length_c 13.58908259
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.35163001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi7I2
_chemical_formula_sum 'Bi14 I4'
_cell_volume 689.98289166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.12491100 0.25000000 0.52272800 1.0
Bi Bi1 1 0.87508900 0.75000000 0.47727200 1.0
Bi Bi2 1 0.19693100 0.25000000 0.30693300 1.0
Bi Bi3 1 0.80306900 0.75000000 0.69306700 1.0
Bi Bi4 1 0.97778600 0.25000000 0.75430100 1.0
Bi Bi5 1 0.02221400 0.75000000 0.24569900 1.0
Bi Bi6 1 0.77007800 0.25000000 0.20468200 1.0
Bi Bi7 1 0.22992200 0.75000000 0.79531800 1.0
Bi Bi8 1 0.41028700 0.25000000 0.85224300 1.0
Bi Bi9 1 0.58971300 0.75000000 0.14775700 1.0
Bi Bi10 1 0.69858500 0.25000000 0.41962400 1.0
Bi Bi11 1 0.30141500 0.75000000 0.58037600 1.0
Bi Bi12 1 0.91254400 0.25000000 0.97259500 1.0
Bi Bi13 1 0.08745600 0.75000000 0.02740500 1.0
I I14 1 0.54435900 0.25000000 0.65116300 1.0
I I15 1 0.45564100 0.75000000 0.34883700 1.0
I I16 1 0.34553200 0.25000000 0.07061000 1.0
I I17 1 0.65446800 0.75000000 0.92939000 1.0
|
[
[
3.3595057499999994,
9.919420101266569,
5.90476975073148
],
[
1.11983525,
1.415907049762148,
7.020473075355364
],
[
3.3595057499999994,
9.103049839849481,
8.885035568037557
],
[
1.1198352499999997,
2.2322773111792356,
4.040207258049287
],
[
3.35950575,
0.25180295733295266,
3.324077466764843
],
[
1.1198352499999993,
11.083524193695764,
9.601165359322
],
[
3.35950575,
2.606241089218824,
10.655010621115181
],
[
1.1198352499999995,
8.729086061809893,
2.270232204971664
],
[
3.3595057499999994,
6.684589780214597,
1.6164071375541107
],
[
1.1198352499999997,
4.650737370814118,
11.308835688532733
],
[
3.35950575,
3.4166376332273214,
7.686686134813956
],
[
1.1198352499999995,
7.918689517801396,
5.238556691272887
],
[
3.35950575,
0.9913423713203684,
0.31435203798616107
],
[
1.1198352499999993,
10.343984779708348,
12.610890788100683
],
[
3.3595057499999994,
5.164839798421875,
4.4379021895786765
],
[
1.1198352499999995,
6.170487352606841,
8.487340636508169
],
[
3.3595057499999994,
7.418608889879462,
12.195095585711387
],
[
1.1198352499999997,
3.9167182611492537,
0.7301472403754594
]
] |
[
[
4.479341,
0,
2.742805308969752e-16
],
[
-6.940886056397702e-16,
11.335327151028716,
-0.6638397639131571
],
[
0,
0,
13.58908259
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.184994
| 0
| 0.042084
| 11
| 11
|
[
"Bi",
"I"
] |
mvc-15677
|
mvc-15677
|
ZnBiF6
|
# generated using pymatgen
data_ZnBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82567364
_cell_length_b 5.82567364
_cell_length_c 5.82567321
_cell_angle_alpha 57.91615578
_cell_angle_beta 57.91615578
_cell_angle_gamma 57.91616065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBiF6
_chemical_formula_sum 'Zn1 Bi1 F6'
_cell_volume 133.11939721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.64223600 0.83749200 0.25950600 1
F F3 1 0.83749200 0.25950600 0.64223600 1
F F4 1 0.74049400 0.35776400 0.16250800 1
F F5 1 0.16250800 0.74049400 0.35776400 1
F F6 1 0.35776400 0.16250800 0.74049400 1
F F7 1 0.25950600 0.64223600 0.83749200 1
|
# generated using pymatgen
data_ZnBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64122768
_cell_length_b 5.64122768
_cell_length_c 14.49054518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBiF6
_chemical_formula_sum 'Zn3 Bi3 F18'
_cell_volume 399.35820658
_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
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.39582467 0.98690533 0.24641133 1.0
F F7 1 0.59108067 0.60417533 0.24641133 1.0
F F8 1 0.65357200 0.92441400 0.08692200 1.0
F F9 1 0.07558600 0.72915800 0.08692200 1.0
F F10 1 0.27084200 0.34642800 0.08692200 1.0
F F11 1 0.01309467 0.40891933 0.24641133 1.0
F F12 1 0.06249133 0.32023867 0.57974467 1.0
F F13 1 0.25774733 0.93750867 0.57974467 1.0
F F14 1 0.32023867 0.25774733 0.42025533 1.0
F F15 1 0.74225267 0.06249133 0.42025533 1.0
F F16 1 0.93750867 0.67976133 0.42025533 1.0
F F17 1 0.67976133 0.74225267 0.57974467 1.0
F F18 1 0.72915800 0.65357200 0.91307800 1.0
F F19 1 0.92441400 0.27084200 0.91307800 1.0
F F20 1 0.98690533 0.59108067 0.75358867 1.0
F F21 1 0.40891933 0.39582467 0.75358867 1.0
F F22 1 0.60417533 0.01309467 0.75358867 1.0
F F23 1 0.34642800 0.07558600 0.91307800 1.0
|
[
[
3.3241014837160154,
2.3147087927285552,
5.64414678638564
],
[
0,
0,
0
],
[
5.233484949040565,
2.9731786324136324,
5.560733652360268
],
[
2.714919191553179,
3.8771001924796455,
4.515379306638544
],
[
3.033826468167095,
3.4280559455254775,
7.30621896690937
],
[
3.9332837758788504,
0.752317392977464,
6.772914266132735
],
[
1.4147180183914652,
1.6562389530434776,
5.727559920411009
],
[
3.6143764992649356,
1.2013616399316334,
3.9820746058619085
]
] |
[
[
4.935928565825828,
0,
2.7313101813856395
],
[
1.7122744016062026,
4.62941758545711,
2.7313101813856395
],
[
0,
0,
5.82567321
]
] |
[
30,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.48073
| 0
| 0
| 148
| 148
|
[
"Bi",
"F",
"Zn"
] |
mp-978257
|
mp-978257
|
MgSn3
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60306745
_cell_length_b 6.60306745
_cell_length_c 5.55411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999453
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg2 Sn6'
_cell_volume 209.71873316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.25000000 1
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1
Sn Sn2 1 0.16815500 0.33631000 0.25000000 1
Sn Sn3 1 0.66369000 0.83184500 0.25000000 1
Sn Sn4 1 0.16815500 0.83184500 0.25000000 1
Sn Sn5 1 0.83184500 0.16815500 0.75000000 1
Sn Sn6 1 0.33631000 0.16815500 0.75000000 1
Sn Sn7 1 0.83184500 0.66369000 0.75000000 1
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60306745
_cell_length_b 6.60306745
_cell_length_c 5.55411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg2 Sn6'
_cell_volume 209.71872136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn2 1 0.16815500 0.33631000 0.25000000 1.0
Sn Sn3 1 0.66369000 0.83184500 0.25000000 1.0
Sn Sn4 1 0.16815500 0.83184500 0.25000000 1.0
Sn Sn5 1 0.83184500 0.16815500 0.75000000 1.0
Sn Sn6 1 0.33631000 0.16815500 0.75000000 1.0
Sn Sn7 1 0.83184500 0.66369000 0.75000000 1.0
|
[
[
4.165588500000001,
1.9061414899326388,
3.3015335430216117
],
[
1.3885295000000022,
3.8122829798652775,
-3.639567782486283e-7
],
[
4.165588500000002,
4.7568428030790475,
-1.6360259685513139
],
[
4.165588500000001,
1.9231633334377376,
-1.8360345561041772e-7
],
[
4.165588500000002,
4.756842803079047,
1.636025060284436
],
[
1.388529500000001,
0.9615816667188688,
1.6655081187803975
],
[
1.3885295000000015,
3.7952611363601796,
3.301533362668289
],
[
1.388529500000001,
0.9615816667188688,
4.937559147616148
]
] |
[
[
5.554118,
0,
3.4009164153933497e-16
],
[
2.1893380932246237e-15,
5.718424469797916,
-3.3015342709351674
],
[
0,
0,
6.60306745
]
] |
[
12,
12,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.015077
| 0
| 0.055099
| 194
| 194
|
[
"Mg",
"Sn"
] |
mp-8622
|
mp-8622
|
Rb2PtSe2
|
# generated using pymatgen
data_Rb2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72404072
_cell_length_b 6.72404072
_cell_length_c 6.72404072
_cell_angle_alpha 146.73219039
_cell_angle_beta 110.23436824
_cell_angle_gamma 79.51507786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PtSe2
_chemical_formula_sum 'Rb2 Pt1 Se2'
_cell_volume 153.04324304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30203300 0.80203300 0.50000000 1
Rb Rb1 1 0.69796700 0.19796700 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.78880300 0.50000000 0.28880300 1
Se Se4 1 0.21119700 0.50000000 0.71119700 1
|
# generated using pymatgen
data_Rb2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84958600
_cell_length_b 7.69095600
_cell_length_c 10.33831600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PtSe2
_chemical_formula_sum 'Rb4 Pt2 Se4'
_cell_volume 306.08648645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69796700 1.0
Rb Rb1 1 0.50000000 0.00000000 0.30203300 1.0
Rb Rb2 1 0.00000000 0.50000000 0.19796700 1.0
Rb Rb3 1 0.00000000 0.50000000 0.80203300 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.00000000 0.71119700 0.50000000 1.0
Se Se7 1 0.00000000 0.28880300 0.50000000 1.0
Se Se8 1 0.50000000 0.21119700 0.00000000 1.0
Se Se9 1 0.50000000 0.78880300 0.00000000 1.0
|
[
[
3.875472231796396,
4.306948376198124,
7.20015154875866
],
[
1.1270929951636348,
1.8637565084140768,
2.951437967377394
],
[
0,
0,
0
],
[
2.8807904053358766,
4.867470525096757,
3.8055072606793052
],
[
2.1217748216241543,
1.3032343595154428,
6.346082255456747
]
] |
[
[
3.688493725431789,
0,
1.1019648007007727
],
[
1.3140715015282414,
6.170704884612201,
2.325583995497164
],
[
0,
0,
6.724040719938117
]
] |
[
37,
37,
78,
34,
34
] |
[
1,
1,
1
] | -1.073494
| 1.1346
| 0
| 71
| 71
|
[
"Rb",
"Pt",
"Se"
] |
mp-690515
|
mp-690515
|
K2CoH2(SeO5)2
|
# generated using pymatgen
data_K2CoH2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48360700
_cell_length_b 6.64174158
_cell_length_c 7.67151587
_cell_angle_alpha 108.57517117
_cell_angle_beta 95.51966458
_cell_angle_gamma 104.95740177
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoH2(SeO5)2
_chemical_formula_sum 'K2 Co1 H2 Se2 O10'
_cell_volume 250.97113534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28519700 0.68325400 0.27334400 1
K K1 1 0.71480300 0.31674600 0.72665600 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.88598600 0.01633400 0.28555300 1
H H4 1 0.11401400 0.98366600 0.71444700 1
Se Se5 1 0.35675600 0.71306600 0.77418000 1
Se Se6 1 0.64324400 0.28693400 0.22582000 1
O O7 1 0.37642500 0.89203900 0.66195600 1
O O8 1 0.62357500 0.10796100 0.33804400 1
O O9 1 0.26199500 0.45001700 0.63355400 1
O O10 1 0.73800500 0.54998300 0.36644600 1
O O11 1 0.62583600 0.76431600 0.92927100 1
O O12 1 0.37416400 0.23568400 0.07072900 1
O O13 1 0.12690400 0.74020100 0.91393300 1
O O14 1 0.87309600 0.25979900 0.08606700 1
O O15 1 0.02444500 0.96818900 0.22431800 1
O O16 1 0.97555500 0.03181100 0.77568200 1
|
# generated using pymatgen
data_K2CoH2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48360700
_cell_length_b 6.64174158
_cell_length_c 7.67151587
_cell_angle_alpha 108.57517117
_cell_angle_beta 95.51966458
_cell_angle_gamma 104.95740177
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoH2(SeO5)2
_chemical_formula_sum 'K2 Co1 H2 Se2 O10'
_cell_volume 250.97113542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28519700 0.68325400 0.27334400 1.0
K K1 1 0.71480300 0.31674600 0.72665600 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
H H3 1 0.88598600 0.01633400 0.28555300 1.0
H H4 1 0.11401400 0.98366600 0.71444700 1.0
Se Se5 1 0.35675600 0.71306600 0.77418000 1.0
Se Se6 1 0.64324400 0.28693400 0.22582000 1.0
O O7 1 0.37642500 0.89203900 0.66195600 1.0
O O8 1 0.62357500 0.10796100 0.33804400 1.0
O O9 1 0.26199500 0.45001700 0.63355400 1.0
O O10 1 0.73800500 0.54998300 0.36644600 1.0
O O11 1 0.62583600 0.76431600 0.92927100 1.0
O O12 1 0.37416400 0.23568400 0.07072900 1.0
O O13 1 0.12690400 0.74020100 0.91393300 1.0
O O14 1 0.87309600 0.25979900 0.08606700 1.0
O O15 1 0.02444500 0.96818900 0.22431800 1.0
O O16 1 0.97555500 0.03181100 0.77568200 1.0
|
[
[
0.2402464698447414,
4.095216334791266,
0.5009623068955728
],
[
3.2912565527117916,
1.8984790329508414,
4.52738250650884
],
[
0,
0,
0
],
[
4.8044014666938155,
0.09790102013669957,
1.6887495789213776
],
[
-1.2728984441372821,
5.895794347605407,
3.339595234483036
],
[
0.5733903140786036,
4.273900381094393,
4.242315800594075
],
[
2.95811270847793,
1.7197949866477138,
0.7860290128103381
],
[
0.33592396171760286,
5.346610022145302,
2.9923568473459783
],
[
3.1955790608389303,
0.6470853455968056,
2.035987966058435
],
[
0.5629783151103752,
2.6972648083051998,
3.7700205710911416
],
[
2.9685247074461576,
3.296430559436907,
1.2583242423132712
],
[
1.9433353794817223,
4.5810772686911765,
5.181741094444128
],
[
1.5881676430748108,
1.4126180990509307,
-0.15339628103971448
],
[
-0.7334638746141328,
4.4365393048980755,
5.378259476381737
],
[
4.264966897170666,
1.5571560628440315,
-0.34991466297732343
],
[
-1.7319630522758613,
5.803029924398863,
-0.3404487033187444
],
[
5.263466074832395,
0.19066544334324415,
5.368793516723158
]
] |
[
[
5.458180854322622,
0,
-0.5274537818188197
],
[
-1.9266778317660889,
5.993695367742107,
-2.115717274776767
],
[
0,
0,
7.67151587
]
] |
[
19,
19,
27,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.385102
| 0.9851
| 0.046745
| 2
| 2
|
[
"Co",
"H",
"K",
"O",
"Se"
] |
mp-4972
|
mp-4972
|
LuInCu2
|
# generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63181387
_cell_length_b 4.63181387
_cell_length_c 4.63181387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInCu2
_chemical_formula_sum 'Lu1 In1 Cu2'
_cell_volume 70.26487859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55037399
_cell_length_b 6.55037399
_cell_length_c 6.55037399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInCu2
_chemical_formula_sum 'Lu4 In4 Cu8'
_cell_volume 281.05951350
_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
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.674178984680742,
1.8909300941743101,
4.631813869999999
],
[
0,
0,
0
],
[
1.3370894923403709,
0.9454650470871544,
2.3159069349999997
],
[
4.011268477021113,
2.8363951412614643,
6.9477208049999994
]
] |
[
[
4.0112684770211136,
0,
2.3159069349999997
],
[
1.3370894923403704,
3.7818601883486194,
2.3159069349999997
],
[
0,
0,
4.63181387
]
] |
[
71,
49,
29,
29
] |
[
1,
1,
1
] | -0.31554
| 0
| 0
| 225
| 225
|
[
"Lu",
"In",
"Cu"
] |
mp-972899
|
mp-972899
|
Sc2GaIr
|
# generated using pymatgen
data_Sc2GaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65869383
_cell_length_b 4.65869383
_cell_length_c 4.65869383
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaIr
_chemical_formula_sum 'Sc2 Ga1 Ir1'
_cell_volume 71.49530302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.75000000 0.75000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2GaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58838800
_cell_length_b 6.58838800
_cell_length_c 6.58838800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaIr
_chemical_formula_sum 'Sc8 Ga4 Ir4'
_cell_volume 285.98121173
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3448490684112744,
0.9509518959460234,
2.329346915000001
],
[
4.034547205233823,
2.8528556878380686,
6.988040744999999
],
[
2.689698136822549,
1.9019037918920454,
4.65869383
],
[
0,
0,
0
]
] |
[
[
4.034547205233823,
0,
2.3293469149999995
],
[
1.3448490684112742,
3.8038075837840917,
2.329346915
],
[
0,
0,
4.65869383
]
] |
[
21,
21,
31,
77
] |
[
1,
1,
1
] | -0.805336
| 0
| 0.025149
| 225
| 225
|
[
"Sc",
"Ga",
"Ir"
] |
mp-1105833
|
mp-1105833
|
Hf4Co7Ge6
|
# generated using pymatgen
data_Hf4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78372421
_cell_length_b 6.78372421
_cell_length_c 6.78372421
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Co7Ge6
_chemical_formula_sum 'Hf4 Co7 Ge6'
_cell_volume 240.31598536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1
Hf Hf2 1 0.00000000 0.50000000 0.00000000 1
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.50000000 0.75000000 0.25000000 1
Co Co5 1 0.25000000 0.50000000 0.75000000 1
Co Co6 1 0.75000000 0.25000000 0.50000000 1
Co Co7 1 0.75000000 0.50000000 0.25000000 1
Co Co8 1 0.50000000 0.25000000 0.75000000 1
Co Co9 1 0.25000000 0.75000000 0.50000000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Ge Ge11 1 0.00000000 0.31662900 0.31662900 1
Ge Ge12 1 0.31662900 0.00000000 0.31662900 1
Ge Ge13 1 0.31662900 0.31662900 0.00000000 1
Ge Ge14 1 0.00000000 0.68337100 0.68337100 1
Ge Ge15 1 0.68337100 0.00000000 0.68337100 1
Ge Ge16 1 0.68337100 0.68337100 0.00000000 1
|
# generated using pymatgen
data_Hf4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83317000
_cell_length_b 7.83317000
_cell_length_c 7.83317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Co7Ge6
_chemical_formula_sum 'Hf8 Co14 Ge12'
_cell_volume 480.63197034
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf5 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.75000000 0.25000000 0.25000000 1.0
Co Co8 1 0.00000000 0.25000000 0.50000000 1.0
Co Co9 1 0.25000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.00000000 0.75000000 1.0
Co Co11 1 0.25000000 0.00000000 0.50000000 1.0
Co Co12 1 0.50000000 0.25000000 0.00000000 1.0
Co Co13 1 0.00000000 0.50000000 0.75000000 1.0
Co Co14 1 0.00000000 0.00000000 0.00000000 1.0
Co Co15 1 0.50000000 0.75000000 0.00000000 1.0
Co Co16 1 0.75000000 0.00000000 0.50000000 1.0
Co Co17 1 0.00000000 0.50000000 0.25000000 1.0
Co Co18 1 0.75000000 0.50000000 0.00000000 1.0
Co Co19 1 0.00000000 0.75000000 0.50000000 1.0
Co Co20 1 0.50000000 0.00000000 0.25000000 1.0
Co Co21 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge22 1 0.00000000 0.31662900 0.00000000 1.0
Ge Ge23 1 0.31662900 0.00000000 0.00000000 1.0
Ge Ge24 1 0.00000000 0.00000000 0.68337100 1.0
Ge Ge25 1 0.00000000 0.68337100 0.00000000 1.0
Ge Ge26 1 0.68337100 0.00000000 0.00000000 1.0
Ge Ge27 1 0.00000000 0.00000000 0.31662900 1.0
Ge Ge28 1 0.50000000 0.81662900 0.50000000 1.0
Ge Ge29 1 0.81662900 0.50000000 0.50000000 1.0
Ge Ge30 1 0.50000000 0.50000000 0.18337100 1.0
Ge Ge31 1 0.50000000 0.18337100 0.50000000 1.0
Ge Ge32 1 0.18337100 0.50000000 0.50000000 1.0
Ge Ge33 1 0.50000000 0.50000000 0.81662900 1.0
|
[
[
-8.905340231747658e-17,
5.5388876232681525,
3.391862105
],
[
1.5989391305069371,
2.7694438116340767,
1.1306207014160257
],
[
4.796817391520812,
2.7694438116340763,
-3.3918621057519234
],
[
7.669147400933033e-18,
1.3283352946206103e-17,
3.391862105
],
[
3.1978782610138747,
2.7694438116340767,
-1.1306207021679484
],
[
-0.799469565253469,
4.154165717451115,
1.1306207017919871
],
[
0.7994695652534684,
4.154165717451115,
-1.1306207017919874
],
[
3.9973478262673434,
1.3847219058170381,
1.1306207010400642
],
[
-2.220446049250313e-16,
2.7694438116340767,
3.3918621049999995
],
[
2.398408695760405,
1.3847219058170381,
3.391862104624039
],
[
0,
0,
0
],
[
1.17279626920075,
5.538887623268153,
0.8292921945574315
],
[
2.1853372651073126,
3.785115174000381,
3.693190611582832
],
[
5.383215526121187,
1.7537724492677722,
-0.8292921955851178
],
[
-1.172796269200751,
5.5388876232681525,
-0.8292921945574315
],
[
1.012540995906562,
1.7537724492677724,
5.3517750012492185
],
[
-2.1853372651073126,
3.785115174000381,
3.090533598417168
]
] |
[
[
6.3957565220277495,
0,
-2.2612414043358977
],
[
-3.197878261013875,
5.538887623268153,
-2.2612414028320513
],
[
0,
0,
6.78372421
]
] |
[
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.592274
| 0
| 0
| 229
| 229
|
[
"Co",
"Ge",
"Hf"
] |
mp-2775
|
mp-2775
|
SrAl4
|
# generated using pymatgen
data_SrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44916150
_cell_length_b 6.44916150
_cell_length_c 6.44916150
_cell_angle_alpha 139.50090528
_cell_angle_beta 139.50090528
_cell_angle_gamma 58.61189258
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl4
_chemical_formula_sum 'Sr1 Al4'
_cell_volume 112.07863737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Al Al2 1 0.75000000 0.25000000 0.50000000 1
Al Al3 1 0.38373000 0.38373000 0.00000000 1
Al Al4 1 0.61627000 0.61627000 0.00000000 1
|
# generated using pymatgen
data_SrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46423400
_cell_length_b 4.46423400
_cell_length_c 11.24757600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl4
_chemical_formula_sum 'Sr2 Al8'
_cell_volume 224.15727454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.50000000 0.00000000 0.75000000 1.0
Al Al4 1 0.00000000 0.00000000 0.61627000 1.0
Al Al5 1 0.50000000 0.50000000 0.88373000 1.0
Al Al6 1 0.50000000 0.00000000 0.25000000 1.0
Al Al7 1 0.00000000 0.50000000 0.25000000 1.0
Al Al8 1 0.50000000 0.50000000 0.11627000 1.0
Al Al9 1 0.00000000 0.00000000 0.38373000 1.0
|
[
[
0,
0,
0
],
[
0.6195727576376524,
3.1120116796678996,
1.6794663040836717
],
[
2.9987361627567024,
1.0373372265559666,
1.6794663037689606
],
[
1.3884536820229259,
1.5922296557852844,
3.7636599520062908
],
[
2.2298552383714285,
2.5571192504385816,
-0.40472734415365796
]
] |
[
[
4.188317865316228,
0,
-1.5451144463883948
],
[
-0.570008944921873,
4.149348906223866,
-1.5451144457589725
],
[
0,
0,
6.4491615
]
] |
[
38,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.232307
| 0
| 0
| 139
| 139
|
[
"Sr",
"Al"
] |
mp-763211
|
mp-763211
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69112000
_cell_length_b 5.55330635
_cell_length_c 7.50442225
_cell_angle_alpha 96.10259640
_cell_angle_beta 90.26773526
_cell_angle_gamma 90.29246910
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 194.38632687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46830500 0.84815200 0.34464800 1
V V1 1 0.49741400 0.48301700 0.99518300 1
V V2 1 0.50230600 0.16687900 0.66277300 1
V V3 1 0.00811800 0.31894900 0.32696700 1
V V4 1 0.00743700 0.67353800 0.68577300 1
V V5 1 0.01706000 0.00823300 0.99132700 1
O O6 1 0.17932400 0.37263200 0.55682000 1
O O7 1 0.20526200 0.69169700 0.89885900 1
O O8 1 0.20093900 0.03544000 0.23495500 1
O O9 1 0.30350100 0.20126800 0.90124500 1
O O10 1 0.31916300 0.54239100 0.22987100 1
O O11 1 0.28887000 0.86068500 0.56503300 1
O O12 1 0.69715500 0.11771400 0.41998200 1
O O13 1 0.69997300 0.47631300 0.78074200 1
O O14 1 0.79814900 0.95904300 0.75847300 1
O O15 1 0.80889400 0.30824600 0.10958900 1
F F16 1 0.70323400 0.80209500 0.10271500 1
F F17 1 0.79489700 0.63370800 0.43504900 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69112000
_cell_length_b 5.55330635
_cell_length_c 7.50442225
_cell_angle_alpha 96.10259640
_cell_angle_beta 90.26773526
_cell_angle_gamma 90.29246910
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 194.38632680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46830500 0.84815200 0.34464800 1.0
V V1 1 0.49741400 0.48301700 0.99518300 1.0
V V2 1 0.50230600 0.16687900 0.66277300 1.0
V V3 1 0.00811800 0.31894900 0.32696700 1.0
V V4 1 0.00743700 0.67353800 0.68577300 1.0
V V5 1 0.01706000 0.00823300 0.99132700 1.0
O O6 1 0.17932400 0.37263200 0.55682000 1.0
O O7 1 0.20526200 0.69169700 0.89885900 1.0
O O8 1 0.20093900 0.03544000 0.23495500 1.0
O O9 1 0.30350100 0.20126800 0.90124500 1.0
O O10 1 0.31916300 0.54239100 0.22987100 1.0
O O11 1 0.28887000 0.86068500 0.56503300 1.0
O O12 1 0.69715500 0.11771400 0.41998200 1.0
O O13 1 0.69997300 0.47631300 0.78074200 1.0
O O14 1 0.79814900 0.95904300 0.75847300 1.0
O O15 1 0.80889400 0.30824600 0.10958900 1.0
F F16 1 0.70323400 0.80209500 0.10271500 1.0
F F17 1 0.79489700 0.63370800 0.43504900 1.0
|
[
[
2.201574355563351,
0.8384665204084113,
4.838657712241971
],
[
2.349484578384054,
2.854650289238594,
-0.25815723756214
],
[
2.3822670861474733,
4.600284929331809,
2.0498575034812747
],
[
0.05926689172661322,
3.7605925806771867,
4.6488316231899836
],
[
0.045042416508618954,
1.802641175290889,
2.165522669249912
],
[
0.11087957114776574,
5.476288298468794,
-0.5200468515633179
],
[
0.8607361486334227,
3.4641685367972217,
2.959363321930942
],
[
0.9724882440984157,
1.7023717378001326,
0.5814923243437727
],
[
0.9726223060929893,
5.326058077321649,
5.176180922781339
],
[
1.4485894512922286,
4.410397507895078,
0.27620707754865004
],
[
1.5114499870491647,
2.5268019726145416,
5.516212205690723
],
[
1.3594425765126472,
0.7692624419860504,
3.1882613140670033
],
[
3.297846475649658,
4.87176171187672,
3.8471095448414347
],
[
3.299911314909357,
2.8916680935746277,
1.3515810233158096
],
[
3.745445868139793,
0.22615426792823973,
1.805837049680017
],
[
3.8160951156171667,
3.81969185869159,
6.291362934419477
],
[
3.3050751043473334,
1.0927817075063666,
6.632184409171094
],
[
3.7403103939238105,
2.0225724322575074,
4.0408089219218075
]
] |
[
[
4.691068783295298,
0,
0.0219208757210792
],
[
0.03110603368003569,
5.5217488568068855,
-0.5903671687779184
],
[
0,
0,
7.50442225
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.56746
| 0.237
| 0.039518
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-752799
|
mp-752799
|
Li2FeSiO4
|
# generated using pymatgen
data_Li2FeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01487500
_cell_length_b 5.42283069
_cell_length_c 6.33575071
_cell_angle_alpha 90.01093688
_cell_angle_beta 90.52133249
_cell_angle_gamma 91.13325137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeSiO4
_chemical_formula_sum 'Li4 Fe2 Si2 O8'
_cell_volume 172.25874356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50527600 0.83445400 0.50159400 1
Li Li1 1 0.00877400 0.65336300 0.26836700 1
Li Li2 1 0.50165100 0.34423000 0.72762800 1
Li Li3 1 0.00269700 0.16334600 0.49620900 1
Fe Fe4 1 0.99463800 0.16827000 0.98788000 1
Fe Fe5 1 0.51864100 0.83013400 0.00767900 1
Si Si6 1 0.00077300 0.67077600 0.74057600 1
Si Si7 1 0.49524400 0.32927500 0.25743200 1
O O8 1 0.11016000 0.80996300 0.96553800 1
O O9 1 0.10997900 0.81480200 0.53413200 1
O O10 1 0.67026100 0.67602600 0.75265000 1
O O11 1 0.60431800 0.62025100 0.25343700 1
O O12 1 0.10023000 0.38056300 0.74548600 1
O O13 1 0.16555700 0.31933000 0.24430100 1
O O14 1 0.60744700 0.18643000 0.46317400 1
O O15 1 0.59706700 0.19618500 0.03117500 1
|
# generated using pymatgen
data_Li2FeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01487500
_cell_length_b 5.42283069
_cell_length_c 6.33575071
_cell_angle_alpha 90.01093688
_cell_angle_beta 90.52133249
_cell_angle_gamma 91.13325137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeSiO4
_chemical_formula_sum 'Li4 Fe2 Si2 O8'
_cell_volume 172.25874360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50527600 0.83445400 0.50159400 1.0
Li Li1 1 0.00877400 0.65336300 0.26836700 1.0
Li Li2 1 0.50165100 0.34423000 0.72762800 1.0
Li Li3 1 0.00269700 0.16334600 0.49620900 1.0
Fe Fe4 1 0.99463800 0.16827000 0.98788000 1.0
Fe Fe5 1 0.51864100 0.83013400 0.00767900 1.0
Si Si6 1 0.00077300 0.67077600 0.74057600 1.0
Si Si7 1 0.49524400 0.32927500 0.25743200 1.0
O O8 1 0.11016000 0.80996300 0.96553800 1.0
O O9 1 0.10997900 0.81480200 0.53413200 1.0
O O10 1 0.67026100 0.67602600 0.75265000 1.0
O O11 1 0.60431800 0.62025100 0.25343700 1.0
O O12 1 0.10023000 0.38056300 0.74548600 1.0
O O13 1 0.16555700 0.31933000 0.24430100 1.0
O O14 1 0.60744700 0.18643000 0.46317400 1.0
O O15 1 0.59706700 0.19618500 0.03117500 1.0
|
[
[
2.4442834988845243,
4.524217351004461,
3.1540552479190658
],
[
-0.026084197851836768,
3.5423836677687777,
1.6992297383359083
],
[
2.478689137481765,
1.8663357581559505,
4.586823178918726
],
[
-0.003996727563736509,
0.8856243812327278,
3.143564376026924
],
[
4.969729303240998,
0.9123211748682619,
6.213402335213385
],
[
2.5117679129755084,
4.500795306222677,
0.024127568704903058
],
[
-0.06807435475960348,
3.636792942256096,
4.691375302661899
],
[
2.4481643093587775,
1.7852531934078977,
1.6080863671080836
],
[
0.4655351951084429,
4.3914327911084685,
6.111543095940335
],
[
0.4641084856578141,
4.417668734325843,
3.3782654750756964
],
[
3.2886221581166906,
3.6652572327895148,
4.737319279566774
],
[
2.963922642734854,
3.3628580319320993,
1.5774968450719375
],
[
0.46179907795272296,
2.0633249139560847,
4.718246069061751
],
[
0.7959604047644615,
1.7313336944831645,
1.539945391620982
],
[
3.0261472851940896,
1.010780511265764,
2.9066444800029227
],
[
2.9730486688093434,
1.0636698739616686,
0.17007004612527168
]
] |
[
[
5.014667407605444,
0,
-0.04562955976898282
],
[
-0.10726485841127663,
5.421769625413098,
-0.0010351346758980201
],
[
0,
0,
6.33575071
]
] |
[
3,
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.531974
| 3.0614
| 0.031295
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Si"
] |
mp-569107
|
mp-569107
|
CsErZnTe3
|
# generated using pymatgen
data_CsErZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83665725
_cell_length_b 8.83665725
_cell_length_c 11.69019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.05537270
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsErZnTe3
_chemical_formula_sum 'Cs2 Er2 Zn2 Te6'
_cell_volume 441.78479524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25452500 0.74547500 0.75000000 1
Cs Cs1 1 0.74547500 0.25452500 0.25000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.53954300 0.46045700 0.75000000 1
Zn Zn5 1 0.46045700 0.53954300 0.25000000 1
Te Te6 1 0.94207300 0.05792700 0.75000000 1
Te Te7 1 0.37977400 0.62022600 0.05569000 1
Te Te8 1 0.05792700 0.94207300 0.25000000 1
Te Te9 1 0.62022600 0.37977400 0.55569000 1
Te Te10 1 0.62022600 0.37977400 0.94431000 1
Te Te11 1 0.37977400 0.62022600 0.44431000 1
|
# generated using pymatgen
data_CsErZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41677600
_cell_length_b 17.11251399
_cell_length_c 11.69019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsErZnTe3
_chemical_formula_sum 'Cs4 Er4 Zn4 Te12'
_cell_volume 883.56958976
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.24547500 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25452500 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74547500 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75452500 0.75000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.00000000 0.46045700 0.25000000 1.0
Zn Zn9 1 0.50000000 0.03954300 0.75000000 1.0
Zn Zn10 1 0.50000000 0.96045700 0.25000000 1.0
Zn Zn11 1 0.00000000 0.53954300 0.75000000 1.0
Te Te12 1 0.00000000 0.05792700 0.25000000 1.0
Te Te13 1 0.50000000 0.12022600 0.94431000 1.0
Te Te14 1 0.50000000 0.44207300 0.75000000 1.0
Te Te15 1 0.00000000 0.37977400 0.44431000 1.0
Te Te16 1 0.00000000 0.37977400 0.05569000 1.0
Te Te17 1 0.50000000 0.12022600 0.55569000 1.0
Te Te18 1 0.50000000 0.55792700 0.25000000 1.0
Te Te19 1 0.00000000 0.62022600 0.94431000 1.0
Te Te20 1 0.00000000 0.94207300 0.75000000 1.0
Te Te21 1 0.50000000 0.87977400 0.44431000 1.0
Te Te22 1 0.50000000 0.87977400 0.05569000 1.0
Te Te23 1 0.00000000 0.62022600 0.55569000 1.0
|
[
[
2.2083879989752457,
4.2006943727129595,
2.9225475
],
[
-1.8850552109458458e-15,
4.3555626243599805,
8.767642500000001
],
[
0,
0,
0
],
[
0,
0,
5.845095
],
[
-3.4726129861617914e-15,
7.879576856202431,
2.9225474999999994
],
[
2.208387998975248,
0.6766801408705104,
8.767642500000001
],
[
-4.2633594806447423e-16,
0.9912765981388896,
2.9225474999999985
],
[
2.208387998975247,
2.0573691074601834,
11.0391633189
],
[
2.2083879989752444,
7.564980398934052,
8.767642500000001
],
[
-2.47207267156473e-15,
6.498887889612758,
5.1940683189
],
[
-2.47207267156473e-15,
6.498887889612758,
0.6510266811000011
],
[
2.208387998975247,
2.0573691074601834,
6.496121681100001
]
] |
[
[
4.416775997950495,
0,
1.2511708109293251e-15
],
[
-2.208387998975251,
8.556256997072941,
5.410892008187377e-16
],
[
0,
0,
11.69019
]
] |
[
55,
55,
68,
68,
30,
30,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.295416
| 1.3866
| 0
| 63
| 63
|
[
"Cs",
"Er",
"Te",
"Zn"
] |
mp-759839
|
mp-759839
|
Li2VF6
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80893364
_cell_length_b 5.80893364
_cell_length_c 4.87355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999593
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li2 V1 F6'
_cell_volume 142.41958252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.71203600 1
Li Li1 1 0.66666700 0.33333300 0.28796400 1
V V2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.15446200 0.84553800 0.77801000 1
F F4 1 0.84553800 0.69107700 0.22199000 1
F F5 1 0.30892300 0.15446200 0.22199000 1
F F6 1 0.69107700 0.84553800 0.77801000 1
F F7 1 0.15446200 0.30892300 0.77801000 1
F F8 1 0.84553800 0.15446200 0.22199000 1
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80893364
_cell_length_b 5.80893364
_cell_length_c 4.87355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li2 V1 F6'
_cell_volume 142.41957656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.71203600 1.0
Li Li1 1 0.66666667 0.33333333 0.28796400 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.15446200 0.84553800 0.77801000 1.0
F F4 1 0.84553800 0.69107600 0.22199000 1.0
F F5 1 0.30892400 0.15446200 0.22199000 1.0
F F6 1 0.69107600 0.84553800 0.77801000 1.0
F F7 1 0.15446200 0.30892400 0.77801000 1.0
F F8 1 0.84553800 0.15446200 0.22199000 1.0
|
[
[
1.4034095438760015,
3.3537895383043397,
-2.3823610055784506e-7
],
[
3.4701494561240005,
1.6768947691521703,
2.9044667008819496
],
[
0,
0,
0
],
[
1.0818813624100017,
4.253634747958162,
1.558577255990966
],
[
3.7916776375900003,
0.777049559498348,
4.463050131883484
],
[
3.791677637590001,
3.4765902191441227,
2.904469477507585
],
[
1.0818813624100008,
1.5540940883123873,
-0.000003014861736219668
],
[
1.0818813624100017,
4.253634747958163,
-1.5585836692376345
],
[
3.7916776375900003,
0.7770495594983485,
1.345889206654883
]
] |
[
[
4.873559,
0,
2.984194214902888e-16
],
[
1.9260320473710992e-15,
5.03068430745651,
-2.9044671773541517
],
[
0,
0,
5.80893364
]
] |
[
3,
3,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.075374
| 1.9326
| 0.075726
| 164
| 164
|
[
"F",
"Li",
"V"
] |
mp-864797
|
mp-864797
|
NdCrSe3
|
# generated using pymatgen
data_NdCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96878700
_cell_length_b 8.14227600
_cell_length_c 13.73027200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrSe3
_chemical_formula_sum 'Nd4 Cr4 Se12'
_cell_volume 443.69317865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.09661400 0.17106200 1
Nd Nd1 1 0.75000000 0.40338600 0.67106200 1
Nd Nd2 1 0.25000000 0.59661400 0.32893800 1
Nd Nd3 1 0.75000000 0.90338600 0.82893800 1
Cr Cr4 1 0.75000000 0.66128500 0.05128100 1
Cr Cr5 1 0.25000000 0.33871500 0.94871900 1
Cr Cr6 1 0.75000000 0.16128500 0.44871900 1
Cr Cr7 1 0.25000000 0.83871500 0.55128100 1
Se Se8 1 0.25000000 0.48647300 0.10902100 1
Se Se9 1 0.25000000 0.84350900 0.99616500 1
Se Se10 1 0.75000000 0.51352700 0.89097900 1
Se Se11 1 0.25000000 0.34350900 0.50383500 1
Se Se12 1 0.75000000 0.15649100 0.00383500 1
Se Se13 1 0.75000000 0.81063100 0.21208900 1
Se Se14 1 0.25000000 0.68936900 0.71208900 1
Se Se15 1 0.75000000 0.31063100 0.28791100 1
Se Se16 1 0.25000000 0.18936900 0.78791100 1
Se Se17 1 0.75000000 0.65649100 0.49616500 1
Se Se18 1 0.25000000 0.98647300 0.39097900 1
Se Se19 1 0.75000000 0.01352700 0.60902100 1
|
# generated using pymatgen
data_NdCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96878700
_cell_length_b 8.14227600
_cell_length_c 13.73027200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrSe3
_chemical_formula_sum 'Nd4 Cr4 Se12'
_cell_volume 443.69317865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.59661400 0.67106200 1.0
Nd Nd1 1 0.75000000 0.90338600 0.17106200 1.0
Nd Nd2 1 0.25000000 0.09661400 0.82893800 1.0
Nd Nd3 1 0.75000000 0.40338600 0.32893800 1.0
Cr Cr4 1 0.75000000 0.16128500 0.55128100 1.0
Cr Cr5 1 0.25000000 0.83871500 0.44871900 1.0
Cr Cr6 1 0.75000000 0.66128500 0.94871900 1.0
Cr Cr7 1 0.25000000 0.33871500 0.05128100 1.0
Se Se8 1 0.25000000 0.98647300 0.60902100 1.0
Se Se9 1 0.25000000 0.34350900 0.49616500 1.0
Se Se10 1 0.75000000 0.01352700 0.39097900 1.0
Se Se11 1 0.25000000 0.84350900 0.00383500 1.0
Se Se12 1 0.75000000 0.65649100 0.50383500 1.0
Se Se13 1 0.75000000 0.31063100 0.71208900 1.0
Se Se14 1 0.25000000 0.18936900 0.21208900 1.0
Se Se15 1 0.75000000 0.81063100 0.78791100 1.0
Se Se16 1 0.25000000 0.68936900 0.28791100 1.0
Se Se17 1 0.75000000 0.15649100 0.99616500 1.0
Se Se18 1 0.25000000 0.48647300 0.89097900 1.0
Se Se19 1 0.75000000 0.51352700 0.10902100 1.0
|
[
[
0.99219675,
0.7866578534640001,
2.3487277888639997
],
[
2.97659025,
3.2844801465360005,
9.213863788864
],
[
0.9921967499999996,
4.857795853464,
4.516408211136
],
[
2.9765902499999997,
7.355618146536001,
11.381544211136
],
[
2.9765902499999997,
5.38436498466,
0.7041020784320005
],
[
0.9921967499999997,
2.75791101534,
13.026169921568
],
[
2.97659025,
1.3132269846600002,
6.1610339215679994
],
[
0.9921967499999995,
6.829049015340001,
7.569238078432001
],
[
0.9921967499999997,
3.9609974325480004,
1.4968879837120004
],
[
0.9921967499999995,
6.868083086484,
13.677616406879999
],
[
2.9765902499999997,
4.181278567452,
12.233384016288
],
[
0.9921967499999997,
2.7969450864840004,
6.9177915931200005
],
[
2.97659025,
1.274192913516,
0.05265559312000025
],
[
2.9765902499999997,
6.600381336156,
2.9120396582080006
],
[
0.9921967499999996,
5.613032663844001,
9.777175658208
],
[
2.97659025,
2.529243336156,
3.953096341792
],
[
0.9921967499999998,
1.5418946638440003,
10.818232341792
],
[
2.9765902499999997,
5.345330913516001,
6.812480406880001
],
[
0.9921967499999995,
8.032135432548001,
5.368248016288001
],
[
2.97659025,
0.11014056745200002,
8.362023983712
]
] |
[
[
3.968787,
0,
2.430181148023813e-16
],
[
-4.985706120587158e-16,
8.142276,
4.985706120587158e-16
],
[
0,
0,
13.730272
]
] |
[
60,
60,
60,
60,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.489498
| 0
| 0
| 62
| 62
|
[
"Cr",
"Nd",
"Se"
] |
mp-864932
|
mp-864932
|
Mg2AgPt
|
# generated using pymatgen
data_Mg2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59032226
_cell_length_b 4.59032226
_cell_length_c 4.59032226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgPt
_chemical_formula_sum 'Mg2 Ag1 Pt1'
_cell_volume 68.39345302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49169600
_cell_length_b 6.49169600
_cell_length_c 6.49169600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgPt
_chemical_formula_sum 'Mg8 Ag4 Pt4'
_cell_volume 273.57381154
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.975335688717195,
2.8109868229848223,
6.885483389999999
],
[
1.3251118962390662,
0.9369956076616065,
2.295161130000001
],
[
2.6502237924781302,
1.873991215323214,
4.590322260000001
],
[
0,
0,
0
]
] |
[
[
3.9753356887171964,
0,
2.2951611300000003
],
[
1.3251118962390633,
3.747982430646431,
2.2951611300000008
],
[
0,
0,
4.590322259999999
]
] |
[
12,
12,
47,
78
] |
[
1,
1,
1
] | -0.576187
| 0
| 0
| 225
| 225
|
[
"Mg",
"Ag",
"Pt"
] |
mp-977113
|
mp-977113
|
MgPdAu2
|
# generated using pymatgen
data_MgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60960506
_cell_length_b 4.60960506
_cell_length_c 4.60960506
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdAu2
_chemical_formula_sum 'Mg1 Pd1 Au2'
_cell_volume 69.25899041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51896599
_cell_length_b 6.51896599
_cell_length_c 6.51896599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdAu2
_chemical_formula_sum 'Mg4 Pd4 Au8'
_cell_volume 277.03596076
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.661356722248861,
1.8818633854585745,
4.60960506
],
[
0,
0,
0
],
[
1.3306783611244308,
0.9409316927292878,
2.304802530000001
],
[
3.992035083373292,
2.8227950781878604,
6.91440759
]
] |
[
[
3.992035083373292,
0,
2.3048025299999995
],
[
1.33067836112443,
3.7637267709171462,
2.3048025299999995
],
[
0,
0,
4.60960506
]
] |
[
12,
46,
79,
79
] |
[
1,
1,
1
] | -0.437171
| 0
| 0.020875
| 225
| 225
|
[
"Mg",
"Pd",
"Au"
] |
mp-694929
|
mp-694929
|
SrLaTa2(NO)3
|
# generated using pymatgen
data_SrLaTa2(NO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72373700
_cell_length_b 5.73321335
_cell_length_c 8.23238524
_cell_angle_alpha 89.97673024
_cell_angle_beta 89.95440633
_cell_angle_gamma 88.89751145
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTa2(NO)3
_chemical_formula_sum 'Sr2 La2 Ta4 N6 O6'
_cell_volume 270.09894177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00314200 0.01650500 0.75271000 1
Sr Sr1 1 0.50607900 0.48621600 0.25762200 1
La La2 1 0.50057300 0.53028300 0.75876300 1
La La3 1 0.00601500 0.98049200 0.25397500 1
Ta Ta4 1 0.99673000 0.49048700 0.01205900 1
Ta Ta5 1 0.00790500 0.51035400 0.51227900 1
Ta Ta6 1 0.49616600 0.99453300 0.50946600 1
Ta Ta7 1 0.50955300 0.01134100 0.00985500 1
N N8 1 0.92676200 0.50668900 0.74415300 1
N N9 1 0.77645800 0.21967400 0.01950000 1
N N10 1 0.54545400 0.97328800 0.74505800 1
N N11 1 0.42883400 0.01880300 0.24462500 1
N N12 1 0.23175200 0.76886600 0.51560700 1
N N13 1 0.04527500 0.49466200 0.24494100 1
O O14 1 0.78765200 0.21093500 0.46479500 1
O O15 1 0.71975500 0.72387300 0.02958300 1
O O16 1 0.72957800 0.72606600 0.46191400 1
O O17 1 0.27701600 0.28176000 0.95641400 1
O O18 1 0.28401600 0.28118700 0.53605600 1
O O19 1 0.22128600 0.77398700 0.97062600 1
|
# generated using pymatgen
data_SrLaTa2(NO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72373700
_cell_length_b 5.73321335
_cell_length_c 8.23238524
_cell_angle_alpha 89.97673024
_cell_angle_beta 89.95440633
_cell_angle_gamma 88.89751145
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTa2(NO)3
_chemical_formula_sum 'Sr2 La2 Ta4 N6 O6'
_cell_volume 270.09894204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00314200 0.01650500 0.75271000 1.0
Sr Sr1 1 0.50607900 0.48621600 0.25762200 1.0
La La2 1 0.50057300 0.53028300 0.75876300 1.0
La La3 1 0.00601500 0.98049200 0.25397500 1.0
Ta Ta4 1 0.99673000 0.49048700 0.01205900 1.0
Ta Ta5 1 0.00790500 0.51035400 0.51227900 1.0
Ta Ta6 1 0.49616600 0.99453300 0.50946600 1.0
Ta Ta7 1 0.50955300 0.01134100 0.00985500 1.0
N N8 1 0.92676200 0.50668900 0.74415300 1.0
N N9 1 0.77645800 0.21967400 0.01950000 1.0
N N10 1 0.54545400 0.97328800 0.74505800 1.0
N N11 1 0.42883400 0.01880300 0.24462500 1.0
N N12 1 0.23175200 0.76886600 0.51560700 1.0
N N13 1 0.04527500 0.49466200 0.24494100 1.0
O O14 1 0.78765200 0.21093500 0.46479500 1.0
O O15 1 0.71975500 0.72387300 0.02958300 1.0
O O16 1 0.72957800 0.72606600 0.46191400 1.0
O O17 1 0.27701600 0.28176000 0.95641400 1.0
O O18 1 0.28401600 0.28118700 0.53605600 1.0
O O19 1 0.22128600 0.77398700 0.97062600 1.0
|
[
[
0.019804645513769734,
0.09460916157247051,
6.1966514360327825
],
[
2.950296755539118,
2.787063805096657,
2.124280728505698
],
[
2.923642908385158,
3.0396625280905414,
6.249944029696013
],
[
0.14258651811736298,
5.620328751803379,
2.0931304669063557
],
[
5.759124283940594,
2.8115458244287397,
0.1049562338351961
],
[
0.10154336928030189,
2.9254264795611404,
4.218502418405372
],
[
2.9496299094030274,
5.700813891920862,
4.198695997899447
],
[
2.9177974639073825,
0.06500833089326799,
0.08347743400782502
],
[
5.360433225891408,
2.9044181440771593,
6.131555114767636
],
[
4.468472255344141,
1.2592046627852707,
0.16457956026852752
],
[
3.2293978295213526,
5.579034331932547,
6.138355126357104
],
[
2.456606417863868,
0.10778164586774694,
2.015844239389704
],
[
1.411300825624331,
4.4072564448093985,
4.247521289447422
],
[
0.3137083658714015,
2.835477557210628,
2.0178066848705853
],
[
4.531579746355591,
1.2091113902628943,
3.830450182888028
],
[
4.199537582442877,
4.149349749466765,
0.24850243780784992
],
[
4.256003743421446,
4.161920357847766,
3.807667628298471
],
[
1.6166472236535125,
1.6150910248203147,
7.8754862915832655
],
[
1.6566501622336154,
1.6118065019738426,
4.414967845693805
],
[
1.3519611115911252,
4.436610792971327,
7.993377243287604
]
] |
[
[
5.7237351877692735,
0,
0.004554718525877176
],
[
0.11031018199325522,
5.7321515645241155,
0.002328452394739409
],
[
0,
0,
8.23238524
]
] |
[
38,
38,
57,
57,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.46516
| 1.0149
| 0.018972
| 1
| 1
|
[
"La",
"N",
"O",
"Sr",
"Ta"
] |
mp-30846
|
mp-30846
|
Sn3Pt2
|
# generated using pymatgen
data_Sn3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41405186
_cell_length_b 4.41405186
_cell_length_c 13.21001900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Pt2
_chemical_formula_sum 'Sn6 Pt4'
_cell_volume 222.89942354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.33333300 0.66666700 0.57072000 1
Sn Sn1 1 0.66666700 0.33333300 0.07072000 1
Sn Sn2 1 0.66666700 0.33333300 0.42928000 1
Sn Sn3 1 0.33333300 0.66666700 0.92928000 1
Sn Sn4 1 0.00000000 0.00000000 0.25000000 1
Sn Sn5 1 0.00000000 0.00000000 0.75000000 1
Pt Pt6 1 0.33333300 0.66666700 0.35660700 1
Pt Pt7 1 0.66666700 0.33333300 0.85660700 1
Pt Pt8 1 0.66666700 0.33333300 0.64339300 1
Pt Pt9 1 0.33333300 0.66666700 0.14339300 1
|
# generated using pymatgen
data_Sn3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41405186
_cell_length_b 4.41405186
_cell_length_c 13.21001900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Pt2
_chemical_formula_sum 'Sn6 Pt4'
_cell_volume 222.89941906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.33333333 0.66666667 0.57072000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.07072000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.42928000 1.0
Sn Sn3 1 0.33333333 0.66666667 0.92928000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.25000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.35660700 1.0
Pt Pt7 1 0.66666667 0.33333333 0.85660700 1.0
Pt Pt8 1 0.66666667 0.33333333 0.64339300 1.0
Pt Pt9 1 0.33333333 0.66666667 0.14339300 1.0
|
[
[
2.2070260017222476,
1.274227000991031,
5.670796956320001
],
[
6.737953159020314e-16,
2.548454001982062,
12.275806456320002
],
[
6.737953159020314e-16,
2.548454001982062,
7.5392220436800015
],
[
2.2070260017222476,
1.274227000991031,
0.9342125436800011
],
[
0,
0,
9.90751425
],
[
0,
0,
3.30250475
],
[
2.2070260017222476,
1.274227000991031,
8.499233754467001
],
[
6.737953159020314e-16,
2.548454001982062,
1.8942242544670007
],
[
6.737953159020314e-16,
2.548454001982062,
4.710785245533001
],
[
2.2070260017222476,
1.274227000991031,
11.315794745533001
]
] |
[
[
4.414052003444494,
0,
1.2503991660877888e-15
],
[
-2.207026001722246,
3.8226810029730935,
2.70282724080971e-16
],
[
0,
0,
13.210019
]
] |
[
50,
50,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.503025
| 0
| 0
| 194
| 194
|
[
"Sn",
"Pt"
] |
mp-1206326
|
mp-1206326
|
ErAlSi
|
# generated using pymatgen
data_ErAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48708717
_cell_length_b 5.48708717
_cell_length_c 5.64687100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.22430723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlSi
_chemical_formula_sum 'Er2 Al2 Si2'
_cell_volume 115.46343658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69264800 0.30735200 0.25000000 1
Er Er1 1 0.30735200 0.69264800 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Si Si4 1 0.39741500 0.60258500 0.25000000 1
Si Si5 1 0.60258500 0.39741500 0.75000000 1
|
# generated using pymatgen
data_ErAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00205400
_cell_length_b 10.21841799
_cell_length_c 5.64687100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlSi
_chemical_formula_sum 'Er4 Al4 Si4'
_cell_volume 230.92687281
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.30735200 0.75000000 1.0
Er Er1 1 0.50000000 0.19264800 0.25000000 1.0
Er Er2 1 0.50000000 0.80735200 0.75000000 1.0
Er Er3 1 0.00000000 0.69264800 0.25000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.50000000 0.50000000 0.50000000 1.0
Si Si8 1 0.50000000 0.10258500 0.75000000 1.0
Si Si9 1 0.00000000 0.39741500 0.25000000 1.0
Si Si10 1 0.00000000 0.60258500 0.75000000 1.0
Si Si11 1 0.50000000 0.89741500 0.25000000 1.0
|
[
[
7.404990530578135e-16,
3.1406512065283434,
4.235153250000001
],
[
2.001026998529879,
1.9685577892295232,
1.4117177500000002
],
[
0,
0,
0
],
[
0,
0,
2.8234355
],
[
2.0010269985298796,
1.0482564096596416,
4.235153250000001
],
[
5.1956322419200105e-16,
4.060952586098225,
1.41171775
]
] |
[
[
4.002053997059758,
0,
1.1336896295414817e-15
],
[
-2.001026998529878,
5.109208995757867,
3.3598718696915043e-16
],
[
0,
0,
5.646871
]
] |
[
68,
68,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.588865
| 0
| 0
| 63
| 63
|
[
"Al",
"Er",
"Si"
] |
mp-1217023
|
mp-1217023
|
TiB2W
|
# generated using pymatgen
data_TiB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50441837
_cell_length_b 4.50441837
_cell_length_c 3.08531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.57069770
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB2W
_chemical_formula_sum 'Ti1 B2 W1'
_cell_volume 41.42238205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14616100 0.85383900 0.50000000 1
B B1 1 0.43969400 0.56030600 0.50000000 1
B B2 1 0.56053800 0.43946200 0.00000000 1
W W3 1 0.85360700 0.14639300 0.00000000 1
|
# generated using pymatgen
data_TiB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18655200
_cell_length_b 8.42644799
_cell_length_c 3.08531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB2W
_chemical_formula_sum 'Ti2 B4 W2'
_cell_volume 82.84476396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.35383900 0.50000000 1.0
Ti Ti1 1 0.00000000 0.85383900 0.50000000 1.0
B B2 1 0.50000000 0.06030600 0.50000000 1.0
B B3 1 0.00000000 0.43946200 0.00000000 1.0
B B4 1 0.00000000 0.56030600 0.50000000 1.0
B B5 1 0.50000000 0.93946200 0.00000000 1.0
W W6 1 0.00000000 0.14639300 0.00000000 1.0
W W7 1 0.50000000 0.64639300 0.00000000 1.0
|
[
[
1.5426575000000005,
2.544912327543765,
2.225291797229939
],
[
1.5426575000000002,
1.6700216862859825,
-0.08824976566131568
],
[
2.106382967513497e-16,
1.3098397488133455,
3.463711413406044
],
[
7.016755072411348e-17,
0.43633208411200985,
1.1538269632931875
]
] |
[
[
3.085315,
0,
1.889210569555658e-16
],
[
4.793094664643352e-16,
2.980552923377551,
-1.1271281658660723
],
[
0,
0,
4.50441837
]
] |
[
22,
5,
5,
74
] |
[
1,
1,
1
] | -0.782351
| 0
| 0.009398
| 38
| 38
|
[
"B",
"Ti",
"W"
] |
mp-505598
|
mp-505598
|
Zr(Ni2P)2
|
# generated using pymatgen
data_Zr(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92840400
_cell_length_b 6.92840400
_cell_length_c 3.58317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(Ni2P)2
_chemical_formula_sum 'Zr2 Ni8 P4'
_cell_volume 172.00246435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.33484100 0.08514700 0.00000000 1
Ni Ni3 1 0.58514700 0.16515900 0.50000000 1
Ni Ni4 1 0.41485300 0.83484100 0.50000000 1
Ni Ni5 1 0.66515900 0.91485300 0.00000000 1
Ni Ni6 1 0.16515900 0.58514700 0.50000000 1
Ni Ni7 1 0.83484100 0.41485300 0.50000000 1
Ni Ni8 1 0.08514700 0.33484100 0.00000000 1
Ni Ni9 1 0.91485300 0.66515900 0.00000000 1
P P10 1 0.78045900 0.21954100 0.00000000 1
P P11 1 0.71954100 0.71954100 0.50000000 1
P P12 1 0.28045900 0.28045900 0.50000000 1
P P13 1 0.21954100 0.78045900 0.00000000 1
|
# generated using pymatgen
data_Zr(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92840400
_cell_length_b 6.92840400
_cell_length_c 3.58317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(Ni2P)2
_chemical_formula_sum 'Zr2 Ni8 P4'
_cell_volume 172.00246435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.08514700 0.33484100 0.00000000 1.0
Ni Ni3 1 0.16515900 0.58514700 0.50000000 1.0
Ni Ni4 1 0.83484100 0.41485300 0.50000000 1.0
Ni Ni5 1 0.91485300 0.66515900 0.00000000 1.0
Ni Ni6 1 0.58514700 0.16515900 0.50000000 1.0
Ni Ni7 1 0.41485300 0.83484100 0.50000000 1.0
Ni Ni8 1 0.33484100 0.08514700 0.00000000 1.0
Ni Ni9 1 0.66515900 0.91485300 0.00000000 1.0
P P10 1 0.21954100 0.78045900 0.00000000 1.0
P P11 1 0.71954100 0.71954100 0.50000000 1.0
P P12 1 0.28045900 0.28045900 0.50000000 1.0
P P13 1 0.78045900 0.21954100 0.00000000 1.0
|
[
[
1.7915885,
0,
1.0970315609571039e-16
],
[
3.583177,
3.464202,
3.4642020000000002
],
[
3.583177,
2.3199137237640004,
0.5899328153880005
],
[
1.7915884999999996,
4.054134815387999,
1.1442882762360003
],
[
1.7915884999999996,
2.874269184612,
5.784115723764001
],
[
3.5831769999999996,
4.608490276236,
6.3384711846120005
],
[
1.7915884999999998,
1.1442882762359998,
4.054134815388
],
[
1.7915884999999994,
5.784115723764,
2.8742691846120003
],
[
3.583177,
0.589932815388,
2.3199137237640004
],
[
-3.881194223861409e-16,
6.338471184612,
4.608490276236
],
[
-3.311037907467813e-16,
5.407335257435999,
1.5210687425640002
],
[
1.7915884999999998,
4.9852707425639995,
4.985270742564
],
[
1.7915884999999998,
1.943133257436,
1.9431332574360005
],
[
3.583177,
1.521068742564,
5.407335257436
]
] |
[
[
3.583177,
0,
2.1940631219142078e-16
],
[
-4.242423890899859e-16,
6.928404,
4.242423890899859e-16
],
[
0,
0,
6.928404
]
] |
[
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.805743
| 0
| 0
| 136
| 136
|
[
"Ni",
"P",
"Zr"
] |
mp-1095425
|
mp-1095425
|
LiEuSb
|
# generated using pymatgen
data_LiEuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80148900
_cell_length_b 7.89574900
_cell_length_c 8.38609500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuSb
_chemical_formula_sum 'Li4 Eu4 Sb4'
_cell_volume 317.92819920
_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 0.25000000 0.16328100 0.92265800 1
Li Li1 1 0.25000000 0.66328100 0.57734200 1
Li Li2 1 0.75000000 0.83671900 0.07734200 1
Li Li3 1 0.75000000 0.33671900 0.42265800 1
Eu Eu4 1 0.25000000 0.00361500 0.29014000 1
Eu Eu5 1 0.25000000 0.50361500 0.20986000 1
Eu Eu6 1 0.75000000 0.99638500 0.70986000 1
Eu Eu7 1 0.75000000 0.49638500 0.79014000 1
Sb Sb8 1 0.25000000 0.27491900 0.59282600 1
Sb Sb9 1 0.25000000 0.77491900 0.90717400 1
Sb Sb10 1 0.75000000 0.72508100 0.40717400 1
Sb Sb11 1 0.75000000 0.22508100 0.09282600 1
|
# generated using pymatgen
data_LiEuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80148900
_cell_length_b 7.89574900
_cell_length_c 8.38609500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuSb
_chemical_formula_sum 'Li4 Eu4 Sb4'
_cell_volume 317.92819920
_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 0.25000000 0.16328100 0.07734200 1.0
Li Li1 1 0.25000000 0.66328100 0.42265800 1.0
Li Li2 1 0.75000000 0.83671900 0.92265800 1.0
Li Li3 1 0.75000000 0.33671900 0.57734200 1.0
Eu Eu4 1 0.25000000 0.00361500 0.70986000 1.0
Eu Eu5 1 0.25000000 0.50361500 0.79014000 1.0
Eu Eu6 1 0.75000000 0.99638500 0.29014000 1.0
Eu Eu7 1 0.75000000 0.49638500 0.20986000 1.0
Sb Sb8 1 0.25000000 0.27491900 0.40717400 1.0
Sb Sb9 1 0.25000000 0.77491900 0.09282600 1.0
Sb Sb10 1 0.75000000 0.72508100 0.59282600 1.0
Sb Sb11 1 0.75000000 0.22508100 0.90717400 1.0
|
[
[
1.20037225,
1.289225792469,
7.737497640509999
],
[
1.2003722499999998,
5.237100292469,
4.84164485949
],
[
3.6011167499999996,
6.6065232075310005,
0.6485973594900005
],
[
3.60111675,
2.658648707531,
3.54445014051
],
[
1.20037225,
0.028543132635000003,
2.4331416032999997
],
[
1.2003722499999998,
3.9764176326350005,
1.7599058967
],
[
3.6011167499999996,
7.8672058673650005,
5.952953396700001
],
[
3.6011167499999996,
3.9193313673650003,
6.6261891033
],
[
1.2003722499999998,
2.1706914193310003,
4.9714951544699995
],
[
1.2003722499999996,
6.118565919331,
7.60764734553
],
[
3.6011167499999996,
5.7250575806690005,
3.41459984553
],
[
3.60111675,
1.777183080669,
0.7784476544700003
]
] |
[
[
4.801489,
0,
2.940064067495613e-16
],
[
-4.834751869860458e-16,
7.895749,
4.834751869860458e-16
],
[
0,
0,
8.386095
]
] |
[
3,
3,
3,
3,
63,
63,
63,
63,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.005346
| 0
| 0
| 62
| 62
|
[
"Eu",
"Li",
"Sb"
] |
mp-1029779
|
mp-1029779
|
ZnGeN2
|
# generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44915000
_cell_length_b 5.52410200
_cell_length_c 5.54989909
_cell_angle_alpha 88.69745363
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGeN2
_chemical_formula_sum 'Zn4 Ge4 N8'
_cell_volume 197.66829585
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.13278900 0.40586900 0.32408100 1
Zn Zn1 1 0.63278900 0.09413100 0.67591900 1
Zn Zn2 1 0.86721100 0.59413100 0.67591900 1
Zn Zn3 1 0.36721100 0.90586900 0.32408100 1
Ge Ge4 1 0.63731000 0.41570200 0.16749000 1
Ge Ge5 1 0.13731000 0.08429800 0.83251000 1
Ge Ge6 1 0.36269000 0.58429800 0.83251000 1
Ge Ge7 1 0.86269000 0.91570200 0.16749000 1
N N8 1 0.12181100 0.07644500 0.17805300 1
N N9 1 0.62181100 0.42355500 0.82194700 1
N N10 1 0.87818900 0.92355500 0.82194700 1
N N11 1 0.37818900 0.57644500 0.17805300 1
N N12 1 0.64714300 0.10102800 0.29740500 1
N N13 1 0.14714300 0.39897200 0.70259500 1
N N14 1 0.35285700 0.89897200 0.70259500 1
N N15 1 0.85285700 0.60102800 0.29740500 1
|
# generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52410200
_cell_length_b 6.44915000
_cell_length_c 5.54989909
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.30254637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGeN2
_chemical_formula_sum 'Zn4 Ge4 N8'
_cell_volume 197.66829572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.59413100 0.13278900 0.32408100 1.0
Zn Zn1 1 0.90586900 0.63278900 0.67591900 1.0
Zn Zn2 1 0.40586900 0.86721100 0.67591900 1.0
Zn Zn3 1 0.09413100 0.36721100 0.32408100 1.0
Ge Ge4 1 0.58429800 0.63731000 0.16749000 1.0
Ge Ge5 1 0.91570200 0.13731000 0.83251000 1.0
Ge Ge6 1 0.41570200 0.36269000 0.83251000 1.0
Ge Ge7 1 0.08429800 0.86269000 0.16749000 1.0
N N8 1 0.92355500 0.12181100 0.17805300 1.0
N N9 1 0.57644500 0.62181100 0.82194700 1.0
N N10 1 0.07644500 0.87818900 0.82194700 1.0
N N11 1 0.42355500 0.37818900 0.17805300 1.0
N N12 1 0.89897200 0.64714300 0.29740500 1.0
N N13 1 0.60102800 0.14714300 0.70259500 1.0
N N14 1 0.10102800 0.35285700 0.70259500 1.0
N N15 1 0.39897200 0.85285700 0.29740500 1.0
|
[
[
3.2411545104976534,
1.7981520844877126,
5.592773820650001
],
[
4.918839489547562,
3.750312911879593,
2.3681988206500013
],
[
2.1567884895475617,
3.750312911879593,
0.8563761793500014
],
[
0.4791035104976526,
1.7981520844877126,
4.08095117935
],
[
3.206591379493573,
0.92931240224156,
2.3390422135
],
[
4.953402620551643,
4.619152594125745,
5.563617213500001
],
[
2.1913516205516417,
4.619152594125745,
4.1101077865
],
[
0.4445403794935724,
0.9293124022415598,
0.8855327865000011
],
[
5.0793490341910505,
0.9879208379981878,
5.663572589350001
],
[
3.080644965854164,
4.560544158369117,
2.4389975893500013
],
[
0.31859396585416444,
4.560544158369117,
0.7855774106500011
],
[
2.317298034191051,
0.9879208379981878,
4.010152410650001
],
[
4.928492705762447,
1.6501412322446183,
2.275627721550001
],
[
3.2315012942827672,
3.8983237641226864,
5.500202721550001
],
[
0.469450294282768,
3.8983237641226864,
4.173522278450001
],
[
2.166441705762447,
1.6501412322446183,
0.9489472784500012
]
] |
[
[
5.524102,
0,
3.382536916231746e-16
],
[
-0.12615899995478475,
5.548464996367305,
3.398333078079654e-16
],
[
0,
0,
6.44915
]
] |
[
30,
30,
30,
30,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.304734
| 1.524
| 0.068589
| 14
| 14
|
[
"Zn",
"Ge",
"N"
] |
mp-1223823
|
mp-1223823
|
Hf2Cr3Si
|
# generated using pymatgen
data_Hf2Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99101407
_cell_length_b 4.99101407
_cell_length_c 8.26909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Cr3Si
_chemical_formula_sum 'Hf4 Cr6 Si2'
_cell_volume 178.38829531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.43661100 1
Hf Hf1 1 0.66666700 0.33333300 0.56338900 1
Hf Hf2 1 0.66666700 0.33333300 0.93661100 1
Hf Hf3 1 0.33333300 0.66666700 0.06338900 1
Cr Cr4 1 0.82750500 0.17249500 0.25000000 1
Cr Cr5 1 0.82750500 0.65501000 0.25000000 1
Cr Cr6 1 0.34499000 0.17249500 0.25000000 1
Cr Cr7 1 0.17249500 0.82750500 0.75000000 1
Cr Cr8 1 0.17249500 0.34499000 0.75000000 1
Cr Cr9 1 0.65501000 0.82750500 0.75000000 1
Si Si10 1 0.00000000 0.00000000 0.50000000 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99101407
_cell_length_b 4.99101407
_cell_length_c 8.26909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Cr3Si
_chemical_formula_sum 'Hf4 Cr6 Si2'
_cell_volume 178.38829679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.43661100 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56338900 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93661100 1.0
Hf Hf3 1 0.33333333 0.66666667 0.06338900 1.0
Cr Cr4 1 0.82750500 0.17249500 0.25000000 1.0
Cr Cr5 1 0.82750500 0.65501000 0.25000000 1.0
Cr Cr6 1 0.34499000 0.17249500 0.25000000 1.0
Cr Cr7 1 0.17249500 0.82750500 0.75000000 1.0
Cr Cr8 1 0.17249500 0.34499000 0.75000000 1.0
Cr Cr9 1 0.65501000 0.82750500 0.75000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4955069980348163,
1.4407816655358077,
4.658718853122
],
[
2.593845880279654e-16,
2.8815633310716158,
3.6103791468780004
],
[
2.593845880279654e-16,
2.8815633310716158,
0.5241698531220009
],
[
2.4955069980348163,
1.4407816655358077,
7.744928146878
],
[
-4.105941750088706e-16,
1.4911658003795956,
6.2018235
],
[
-1.2041195591567695,
3.5767620964176263,
6.201823500000001
],
[
1.204119559156769,
3.5767620964176263,
6.201823500000001
],
[
2.495506998034817,
2.8311791962278283,
2.0672745000000012
],
[
3.6996265571915856,
0.7455829001897976,
2.0672745000000012
],
[
1.2913874388780462,
0.7455829001897982,
2.0672745000000003
],
[
0,
0,
4.134549
],
[
0,
0,
0
]
] |
[
[
4.991013996069633,
0,
1.4138391966718992e-15
],
[
-2.495506998034816,
4.322344996607423,
3.056114702662452e-16
],
[
0,
0,
8.269098
]
] |
[
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
14,
14
] |
[
1,
1,
1
] | -0.330141
| 0
| 0.029889
| 194
| 194
|
[
"Cr",
"Hf",
"Si"
] |
mp-1207497
|
mp-1207497
|
YbZrF7
|
# generated using pymatgen
data_YbZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07150600
_cell_length_b 6.05469829
_cell_length_c 8.16004840
_cell_angle_alpha 99.60963076
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZrF7
_chemical_formula_sum 'Yb2 Zr2 F14'
_cell_volume 295.76343781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70294600 0.68174000 0.70172500 1
Yb Yb1 1 0.20294600 0.31826000 0.29827500 1
Zr Zr2 1 0.70461800 0.82694100 0.23549100 1
Zr Zr3 1 0.20461800 0.17305900 0.76450900 1
F F4 1 0.94733600 0.49602700 0.49915300 1
F F5 1 0.44733600 0.50397300 0.50084700 1
F F6 1 0.42828800 0.93165900 0.77405000 1
F F7 1 0.92828800 0.06834100 0.22595000 1
F F8 1 0.95310600 0.96016200 0.77473500 1
F F9 1 0.45310600 0.03983800 0.22526500 1
F F10 1 0.97544100 0.43495300 0.75107900 1
F F11 1 0.47544100 0.56504700 0.24892100 1
F F12 1 0.70482600 0.72266800 0.98724700 1
F F13 1 0.20482600 0.27733200 0.01275300 1
F F14 1 0.70220900 0.87740600 0.48540900 1
F F15 1 0.20220900 0.12259400 0.51459100 1
F F16 1 0.45759100 0.40857500 0.74987700 1
F F17 1 0.95759100 0.59142500 0.25012300 1
|
# generated using pymatgen
data_YbZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05469829
_cell_length_b 6.07150600
_cell_length_c 8.16004840
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.60963076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZrF7
_chemical_formula_sum 'Yb2 Zr2 F14'
_cell_volume 295.76343817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68174000 0.70294600 0.70172500 1.0
Yb Yb1 1 0.31826000 0.20294600 0.29827500 1.0
Zr Zr2 1 0.82694100 0.70461800 0.23549100 1.0
Zr Zr3 1 0.17305900 0.20461800 0.76450900 1.0
F F4 1 0.49602700 0.94733600 0.49915300 1.0
F F5 1 0.50397300 0.44733600 0.50084700 1.0
F F6 1 0.93165900 0.42828800 0.77405000 1.0
F F7 1 0.06834100 0.92828800 0.22595000 1.0
F F8 1 0.96016200 0.95310600 0.77473500 1.0
F F9 1 0.03983800 0.45310600 0.22526500 1.0
F F10 1 0.43495300 0.97544100 0.75107900 1.0
F F11 1 0.56504700 0.47544100 0.24892100 1.0
F F12 1 0.72266800 0.70482600 0.98724700 1.0
F F13 1 0.27733200 0.20482600 0.01275300 1.0
F F14 1 0.87740600 0.70220900 0.48540900 1.0
F F15 1 0.12259400 0.20220900 0.51459100 1.0
F F16 1 0.40857500 0.45759100 0.74987700 1.0
F F17 1 0.59142500 0.95759100 0.25012300 1.0
|
[
[
1.8999290420173232,
1.803565143324001,
2.112260991152347
],
[
4.069809668525388,
4.839318143324,
5.037049504751464
],
[
1.0331170115078114,
1.7934135852920003,
6.063513151290619
],
[
4.936621699034901,
4.8291665852920005,
1.0857973446131939
],
[
3.008587127168342,
0.3197497919840003,
3.577551147253732
],
[
2.9611515833743693,
3.3555027919840006,
3.57175934865008
],
[
0.4079779132171998,
3.4711528382720003,
1.7746880968761625
],
[
5.561760797325512,
0.435399838272,
5.37462239902765
],
[
0.2378224507506014,
0.2847172023639993,
1.7979075262026165
],
[
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5.351402969701195
],
[
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1.4600929872805604
],
[
2.5965557613666843,
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5.689217508623251
],
[
1.6555995760722313,
1.7921507120440003,
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],
[
4.314139134470481,
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7.325555363077417
],
[
0.7318541474802736,
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[
5.237884563062439,
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],
[
3.530652716882723,
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1.4432401210231127
],
[
2.439085993659989,
0.2574864979540002,
5.7060703748807
]
] |
[
[
5.969738710542711,
0,
-1.010737904096189
],
[
-3.717725194451975e-16,
6.071506,
3.717725194451975e-16
],
[
0,
0,
8.1600484
]
] |
[
70,
70,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.778526
| 1.1181
| 0
| 4
| 4
|
[
"F",
"Yb",
"Zr"
] |
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